
csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C7H8ClNO2

>  <MolWeight> (1)
173.59692

>  <CAT> (1)
F1330

>  <Name> (1)
3-Pyridylacetic Acid Hydrochloride

>  <CAS> (1)
6419-36-9

>  <ALogP> (1)
0.725

>  <Num_H_Acceptors> (1)
3

>  <Num_H_Donors> (1)
1

>  <Num_RotatableBonds> (1)
2

>  <PSA> (1)
0.276

>  <SMILES> (1)
Cl.OC(=O)CC1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C8H8FNO

>  <MolWeight> (2)
153.1536232

>  <CAT> (2)
F1339

>  <Name> (2)
2-Fluoroacetanilide

>  <CAS> (2)
399-31-5

>  <ALogP> (2)
1.155

>  <Num_H_Acceptors> (2)
1

>  <Num_H_Donors> (2)
1

>  <Num_RotatableBonds> (2)
1

>  <PSA> (2)
0.193

>  <SMILES> (2)
CC(=O)NC1=C(F)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
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  5  1  1  0  0  0  0
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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C9H8N2O

>  <MolWeight> (3)
160.17262

>  <CAT> (3)
F1223

>  <Name> (3)
4-(1H-iMidazol-1-yl)phenol

>  <CAS> (3)
10041-02-8

>  <ALogP> (3)
1.257

>  <Num_H_Acceptors> (3)
2

>  <Num_H_Donors> (3)
1

>  <Num_RotatableBonds> (3)
1

>  <PSA> (3)
0.242

>  <SMILES> (3)
OC1=CC=C(C=C1)N1C=CN=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C6H5F2NO2S

>  <MolWeight> (4)
193.1712064

>  <CAT> (4)
F1151

>  <Name> (4)
2,4-Difluorobenzenesulfonamide

>  <CAS> (4)
13656-60-5

>  <ALogP> (4)
0.946

>  <Num_H_Acceptors> (4)
2

>  <Num_H_Donors> (4)
1

>  <Num_RotatableBonds> (4)
1

>  <PSA> (4)
0.426

>  <SMILES> (4)
NS(=O)(=O)C1=C(F)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C8H10N2

>  <MolWeight> (5)
134.1784

>  <CAT> (5)
F1340

>  <Name> (5)
5,6,7,8-Tetrahydroquinoxaline

>  <CAS> (5)
34413-35-9

>  <ALogP> (5)
1.056

>  <Num_H_Acceptors> (5)
2

>  <Num_H_Donors> (5)
0

>  <Num_RotatableBonds> (5)
0

>  <PSA> (5)
0.188

>  <SMILES> (5)
C1CCC2=C(C1)N=CC=N2

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C8H6Cl2O2

>  <MolWeight> (6)
205.03804

>  <CAT> (6)
F1341

>  <Name> (6)
3,4-Dichlorophenylacetic acid

>  <CAS> (6)
5807-30-7

>  <ALogP> (6)
2.823

>  <Num_H_Acceptors> (6)
2

>  <Num_H_Donors> (6)
1

>  <Num_RotatableBonds> (6)
2

>  <PSA> (6)
0.201

>  <SMILES> (6)
OC(=O)CC1=CC(Cl)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C7H5ClFNO

>  <MolWeight> (7)
173.5721032

>  <CAT> (7)
F1224

>  <Name> (7)
3-Chloro-4-fluorobenzamide

>  <CAS> (7)
701-43-9

>  <ALogP> (7)
1.702

>  <Num_H_Acceptors> (7)
1

>  <Num_H_Donors> (7)
1

>  <Num_RotatableBonds> (7)
1

>  <PSA> (7)
0.27

>  <SMILES> (7)
NC(=O)C1=CC(Cl)=C(F)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C6H7NO

>  <MolWeight> (8)
109.12588

>  <CAT> (8)
F1153

>  <Name> (8)
3-Methyl-2-pyridone

>  <CAS> (8)
1003-56-1

>  <ALogP> (8)
1.462

>  <Num_H_Acceptors> (8)
2

>  <Num_H_Donors> (8)
1

>  <Num_RotatableBonds> (8)
0

>  <PSA> (8)
0.28

>  <SMILES> (8)
CC1=C(O)N=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C8H7N3

>  <MolWeight> (9)
145.16128

>  <CAT> (9)
F1331

>  <Name> (9)
6-Aminoquinoxaline

>  <CAS> (9)
6298-37-9

>  <ALogP> (9)
0.547

>  <Num_H_Acceptors> (9)
3

>  <Num_H_Donors> (9)
1

>  <Num_RotatableBonds> (9)
0

>  <PSA> (9)
0.353

>  <SMILES> (9)
NC1=CC2=NC=CN=C2C=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    3.6399    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  8  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C9H8N2

>  <MolWeight> (10)
144.17322

>  <CAT> (10)
F1001

>  <Name> (10)
3-Aminoisoquinoline

>  <CAS> (10)
25475-67-6

>  <ALogP> (10)
1.38

>  <Num_H_Acceptors> (10)
2

>  <Num_H_Donors> (10)
1

>  <Num_RotatableBonds> (10)
0

>  <PSA> (10)
0.267

>  <SMILES> (10)
NC1=CC2=CC=CC=C2C=N1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2062    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C6H10O3

>  <MolWeight> (11)
130.1418

>  <CAT> (11)
F1002

>  <Name> (11)
Tetrahydro-2H-pyran-4-carboxylic acid

>  <CAS> (11)
1255400

>  <ALogP> (11)
0.152

>  <Num_H_Acceptors> (11)
3

>  <Num_H_Donors> (11)
1

>  <Num_RotatableBonds> (11)
1

>  <PSA> (11)
0.354

>  <SMILES> (11)
OC(=O)C1CCOCC1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.8095    1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3433    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    3.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C9H10N2

>  <MolWeight> (12)
146.1891

>  <CAT> (12)
F1003

>  <Name> (12)
5-Amino-1-N-Methylindole

>  <CAS> (12)
102308-97-4

>  <ALogP> (12)
1.582

>  <Num_H_Acceptors> (12)
1

>  <Num_H_Donors> (12)
1

>  <Num_RotatableBonds> (12)
0

>  <PSA> (12)
0.202

>  <SMILES> (12)
CN1C=CC2=CC(N)=CC=C12

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6770    6.9863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    6.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    4.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    7.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  2  0  0  0  0
  8  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  7  1  0  0  0  0
  9  4  1  0  0  0  0
  4  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C11H15NO2S

>  <MolWeight> (13)
225.3073

>  <CAT> (13)
F1154

>  <Name> (13)
4-Benzylthiomorpholine 1,1-dioxide

>  <CAS> (13)
26475-66-1

>  <ALogP> (13)
1.32

>  <Num_H_Acceptors> (13)
3

>  <Num_H_Donors> (13)
0

>  <Num_RotatableBonds> (13)
2

>  <PSA> (13)
0.218

>  <SMILES> (13)
O=S1(=O)CCN(CC2=CC=CC=C2)CC1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6215    4.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    6.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    9.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    8.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  9 10  1  0  0  0  0
 14 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C13H19NO

>  <MolWeight> (14)
205.29606

>  <CAT> (14)
F1004

>  <Name> (14)
1-Benzy-4-Hydroxymethylpiperidine

>  <CAS> (14)
67686-01-5

>  <ALogP> (14)
1.914

>  <Num_H_Acceptors> (14)
2

>  <Num_H_Donors> (14)
1

>  <Num_RotatableBonds> (14)
3

>  <PSA> (14)
0.11

>  <SMILES> (14)
OCC1CCN(CC2=CC=CC=C2)CC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4209    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    2.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8517    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
 10  2  1  0  0  0  0
  3  7  1  0  0  0  0
  9  3  1  0  0  0  0
  3  6  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C9H13NO

>  <MolWeight> (15)
151.20562

>  <CAT> (15)
F1005

>  <Name> (15)
4-Methoxy-N-methylbenzylamine

>  <CAS> (15)
702-24-9

>  <ALogP> (15)
1.351

>  <Num_H_Acceptors> (15)
2

>  <Num_H_Donors> (15)
1

>  <Num_RotatableBonds> (15)
3

>  <PSA> (15)
0.126

>  <SMILES> (15)
CNCC1=CC=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    5.1777    1.7212    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8861    2.4011    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8126    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6125    3.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4  6  1  0  0  0  0
 10  4  2  0  0  0  0
  4  5  1  0  0  0  0
 11  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C14H17NO

>  <MolWeight> (16)
215.29088

>  <CAT> (16)
F1006

>  <Name> (16)
N-Benzyltropinone

>  <CAS> (16)
28957-72-4

>  <ALogP> (16)
2.186

>  <Num_H_Acceptors> (16)
2

>  <Num_H_Donors> (16)
0

>  <Num_RotatableBonds> (16)
2

>  <PSA> (16)
0.098

>  <SMILES> (16)
O=C1CC2CCC(C1)N2CC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    3.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    2.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  8  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C5H11Cl2N3

>  <MolWeight> (17)
184.06694

>  <CAT> (17)
F1007

>  <Name> (17)
Histamine dihydrochloride

>  <CAS> (17)
56-92-8

>  <ALogP> (17)
0.05

>  <Num_H_Acceptors> (17)
2

>  <Num_H_Donors> (17)
2

>  <Num_RotatableBonds> (17)
2

>  <PSA> (17)
0.261

>  <SMILES> (17)
Cl.Cl.NCCC1=CNC=N1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.0517    2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4334    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  4 11  1  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  5 13  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C11H16N2O

>  <MolWeight> (18)
192.25754

>  <CAT> (18)
F1155

>  <Name> (18)
1-(3-Methoxyphenyl)piperazine

>  <CAS> (18)
16015-71-7

>  <ALogP> (18)
1.397

>  <Num_H_Acceptors> (18)
3

>  <Num_H_Donors> (18)
1

>  <Num_RotatableBonds> (18)
2

>  <PSA> (18)
0.124

>  <SMILES> (18)
COC1=CC=CC(=C1)N1CCNCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.8344    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430    3.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C6H6O3

>  <MolWeight> (19)
126.11004

>  <CAT> (19)
F1325

>  <Name> (19)
2-Methyl-3-furoic acid

>  <CAS> (19)
6947-94-0

>  <ALogP> (19)
0.709

>  <Num_H_Acceptors> (19)
2

>  <Num_H_Donors> (19)
1

>  <Num_RotatableBonds> (19)
1

>  <PSA> (19)
0.387

>  <SMILES> (19)
CC1=C(C=CO1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4393    2.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    4.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
 11  3  1  0  0  0  0
  4  9  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  8  2  0  0  0  0
 11 13  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C10H14N2O

>  <MolWeight> (20)
178.23096

>  <CAT> (20)
F1156

>  <Name> (20)
2-Morpholinoaniline

>  <CAS> (20)
5585-33-1

>  <ALogP> (20)
0.933

>  <Num_H_Acceptors> (20)
3

>  <Num_H_Donors> (20)
1

>  <Num_RotatableBonds> (20)
1

>  <PSA> (20)
0.211

>  <SMILES> (20)
NC1=C(C=CC=C1)N1CCOCC1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.1007    4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291    5.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  5  1  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  8  4  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 10 13  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C10H12O3

>  <MolWeight> (21)
180.20048

>  <CAT> (21)
F1008

>  <Name> (21)
3-(2-Methoxyphenyl)propionic acid

>  <CAS> (21)
6342-77-4

>  <ALogP> (21)
1.934

>  <Num_H_Acceptors> (21)
3

>  <Num_H_Donors> (21)
1

>  <Num_RotatableBonds> (21)
4

>  <PSA> (21)
0.248

>  <SMILES> (21)
COC1=C(CCC(O)=O)C=CC=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4364    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.3759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C5H4O2S

>  <MolWeight> (22)
128.14906

>  <CAT> (22)
F1009

>  <Name> (22)
2-Thiophenecarboxylic acid

>  <CAS> (22)
527-72-0

>  <ALogP> (22)
1.413

>  <Num_H_Acceptors> (22)
2

>  <Num_H_Donors> (22)
1

>  <Num_RotatableBonds> (22)
1

>  <PSA> (22)
0.546

>  <SMILES> (22)
OC(=O)C1=CC=CS1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.1437    1.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    3.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C5H8N2O

>  <MolWeight> (23)
112.12982

>  <CAT> (23)
F1010

>  <Name> (23)
1-Methyl-2-imidazolemethanol

>  <CAS> (23)
17334-08-6

>  <ALogP> (23)
-0.489

>  <Num_H_Acceptors> (23)
2

>  <Num_H_Donors> (23)
1

>  <Num_RotatableBonds> (23)
1

>  <PSA> (23)
0.301

>  <SMILES> (23)
CN1C=CN=C1CO

$$$$

csChFnd80/01132309412D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    4.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C13H11N3

>  <MolWeight> (24)
209.24654

>  <CAT> (24)
F1157

>  <Name> (24)
2-(2-Aminophenyl)benzimidazole

>  <CAS> (24)
5805-39-0

>  <ALogP> (24)
2.524

>  <Num_H_Acceptors> (24)
2

>  <Num_H_Donors> (24)
2

>  <Num_RotatableBonds> (24)
1

>  <PSA> (24)
0.269

>  <SMILES> (24)
NC1=CC=CC=C1C1=NC2=C(N1)C=CC=C2

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0020    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    4.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C12H12N2

>  <MolWeight> (25)
184.23708

>  <CAT> (25)
F1158

>  <Name> (25)
2-Benzylaminopyridine

>  <CAS> (25)
6935-27-9

>  <ALogP> (25)
2.61

>  <Num_H_Acceptors> (25)
2

>  <Num_H_Donors> (25)
1

>  <Num_RotatableBonds> (25)
3

>  <PSA> (25)
0.134

>  <SMILES> (25)
C(NC1=NC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    4.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    4.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C10H7NO2

>  <MolWeight> (26)
173.16808

>  <CAT> (26)
F1011

>  <Name> (26)
4-Quinolinecarboxylic acid

>  <CAS> (26)
486-74-8

>  <ALogP> (26)
1.646

>  <Num_H_Acceptors> (26)
3

>  <Num_H_Donors> (26)
1

>  <Num_RotatableBonds> (26)
1

>  <PSA> (26)
0.303

>  <SMILES> (26)
OC(=O)C1=CC=NC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0107    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    4.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    2.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C6H6N2O2

>  <MolWeight> (27)
138.12404

>  <CAT> (27)
F1012

>  <Name> (27)
3-AMinoisonicotinic acid

>  <CAS> (27)
7579-20-6

>  <ALogP> (27)
-0.438

>  <Num_H_Acceptors> (27)
4

>  <Num_H_Donors> (27)
2

>  <Num_RotatableBonds> (27)
1

>  <PSA> (27)
0.534

>  <SMILES> (27)
NC1=C(C=CN=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    4.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C10H7NO3

>  <MolWeight> (28)
189.16748

>  <CAT> (28)
F1159

>  <Name> (28)
2-Hydroxy-4-quinolincarboxylic acid

>  <CAS> (28)
15733-89-8

>  <ALogP> (28)
1.943

>  <Num_H_Acceptors> (28)
4

>  <Num_H_Donors> (28)
2

>  <Num_RotatableBonds> (28)
1

>  <PSA> (28)
0.395

>  <SMILES> (28)
OC(=O)C1=CC(O)=NC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2148    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C6H5NO3

>  <MolWeight> (29)
139.1088

>  <CAT> (29)
F1013

>  <Name> (29)
6-Hydroxy-2-PyridineCarboxylicAcid

>  <CAS> (29)
19621-92-2

>  <ALogP> (29)
1.034

>  <Num_H_Acceptors> (29)
4

>  <Num_H_Donors> (29)
2

>  <Num_RotatableBonds> (29)
1

>  <PSA> (29)
0.515

>  <SMILES> (29)
OC(=O)C1=NC(O)=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C9H8N2

>  <MolWeight> (30)
144.17322

>  <CAT> (30)
F1244

>  <Name> (30)
5-aminoquinoline

>  <CAS> (30)
611-34-7

>  <ALogP> (30)
1.269

>  <Num_H_Acceptors> (30)
2

>  <Num_H_Donors> (30)
1

>  <Num_RotatableBonds> (30)
0

>  <PSA> (30)
0.268

>  <SMILES> (30)
NC1=C2C=CC=NC2=CC=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C6H8N2

>  <MolWeight> (31)
108.14112

>  <CAT> (31)
F1014

>  <Name> (31)
3-Pyridinylmethanamine

>  <CAS> (31)
3731-52-0

>  <ALogP> (31)
-0.215

>  <Num_H_Acceptors> (31)
2

>  <Num_H_Donors> (31)
1

>  <Num_RotatableBonds> (31)
1

>  <PSA> (31)
0.318

>  <SMILES> (31)
NCC1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C9H8N2

>  <MolWeight> (32)
144.17322

>  <CAT> (32)
F1015

>  <Name> (32)
3-Aminoquinoline

>  <CAS> (32)
580-17-6

>  <ALogP> (32)
1.269

>  <Num_H_Acceptors> (32)
2

>  <Num_H_Donors> (32)
1

>  <Num_RotatableBonds> (32)
0

>  <PSA> (32)
0.267

>  <SMILES> (32)
NC1=CC2=CC=CC=C2N=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    0.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    2.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    1.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C7H7N3

>  <MolWeight> (33)
133.15058

>  <CAT> (33)
F1016

>  <Name> (33)
2-Aminobenzimidazole

>  <CAS> (33)
934-32-7

>  <ALogP> (33)
1.14

>  <Num_H_Acceptors> (33)
2

>  <Num_H_Donors> (33)
2

>  <Num_RotatableBonds> (33)
0

>  <PSA> (33)
0.409

>  <SMILES> (33)
NC1=NC2=CC=CC=C2N1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C12H12N2O

>  <MolWeight> (34)
200.23648

>  <CAT> (34)
F1017

>  <Name> (34)
2-Amino-3-benzyloxypyridine

>  <CAS> (34)
24016-03-3

>  <ALogP> (34)
2.038

>  <Num_H_Acceptors> (34)
3

>  <Num_H_Donors> (34)
1

>  <Num_RotatableBonds> (34)
3

>  <PSA> (34)
0.238

>  <SMILES> (34)
NC1=NC=CC=C1OCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C9H8N2

>  <MolWeight> (35)
144.17322

>  <CAT> (35)
F1160

>  <Name> (35)
1-Aminoisoquinoline

>  <CAS> (35)
1532-84-9

>  <ALogP> (35)
1.38

>  <Num_H_Acceptors> (35)
2

>  <Num_H_Donors> (35)
1

>  <Num_RotatableBonds> (35)
0

>  <PSA> (35)
0.268

>  <SMILES> (35)
NC1=NC=CC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C10H10N2

>  <MolWeight> (36)
158.1998

>  <CAT> (36)
F1326

>  <Name> (36)
4-Amino-2-methylquinoline

>  <CAS> (36)
1726960

>  <ALogP> (36)
1.552

>  <Num_H_Acceptors> (36)
2

>  <Num_H_Donors> (36)
1

>  <Num_RotatableBonds> (36)
0

>  <PSA> (36)
0.237

>  <SMILES> (36)
CC1=CC(N)=C2C=CC=CC2=N1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
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  9 10  2  0  0  0  0
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  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C9H7NO

>  <MolWeight> (37)
145.15798

>  <CAT> (37)
F1018

>  <Name> (37)
2-Hydroxyquinoline

>  <CAS> (37)
59-31-4

>  <ALogP> (37)
2.313

>  <Num_H_Acceptors> (37)
2

>  <Num_H_Donors> (37)
1

>  <Num_RotatableBonds> (37)
0

>  <PSA> (37)
0.237

>  <SMILES> (37)
OC1=NC2=CC=CC=C2C=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    6.0600    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2689    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C10H12F3N3

>  <MolWeight> (38)
231.2175896

>  <CAT> (38)
F1332

>  <Name> (38)
1-[5-(TrifluoroMethyl)-2-pyridinyl]piperazine

>  <CAS> (38)
132834-58-3

>  <ALogP> (38)
1.744

>  <Num_H_Acceptors> (38)
3

>  <Num_H_Donors> (38)
1

>  <Num_RotatableBonds> (38)
2

>  <PSA> (38)
0.136

>  <SMILES> (38)
FC(F)(F)C1=CN=C(C=C1)N1CCNCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2148    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    4.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C7H8N2O

>  <MolWeight> (39)
136.15122

>  <CAT> (39)
F1225

>  <Name> (39)
6-Methylnicotinamide

>  <CAS> (39)
6960-22-1

>  <ALogP> (39)
-0.036

>  <Num_H_Acceptors> (39)
2

>  <Num_H_Donors> (39)
1

>  <Num_RotatableBonds> (39)
1

>  <PSA> (39)
0.376

>  <SMILES> (39)
CC1=CC=C(C=N1)C(N)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4263    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C7H9NO

>  <MolWeight> (40)
123.15246

>  <CAT> (40)
F1327

>  <Name> (40)
2-Pyridineethanol

>  <CAS> (40)
103-74-2

>  <ALogP> (40)
0.538

>  <Num_H_Acceptors> (40)
2

>  <Num_H_Donors> (40)
1

>  <Num_RotatableBonds> (40)
2

>  <PSA> (40)
0.249

>  <SMILES> (40)
OCCC1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0020    6.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C12H9NO3

>  <MolWeight> (41)
215.20476

>  <CAT> (41)
F1226

>  <Name> (41)
2-Phenoxynicotinic acid

>  <CAS> (41)
35620-71-4

>  <ALogP> (41)
2.408

>  <Num_H_Acceptors> (41)
4

>  <Num_H_Donors> (41)
1

>  <Num_RotatableBonds> (41)
3

>  <PSA> (41)
0.291

>  <SMILES> (41)
OC(=O)C1=CC=CN=C1OC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C9H7NO

>  <MolWeight> (42)
145.15798

>  <CAT> (42)
F1349

>  <Name> (42)
8-Hydroxyquinoline

>  <CAS> (42)
148-24-3

>  <ALogP> (42)
1.774

>  <Num_H_Acceptors> (42)
2

>  <Num_H_Donors> (42)
1

>  <Num_RotatableBonds> (42)
0

>  <PSA> (42)
0.236

>  <SMILES> (42)
OC1=C2N=CC=CC2=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
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  4  1  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C9H7NO

>  <MolWeight> (43)
145.15798

>  <CAT> (43)
F1019

>  <Name> (43)
6-Hydroxyquinoline

>  <CAS> (43)
580-16-5

>  <ALogP> (43)
1.774

>  <Num_H_Acceptors> (43)
2

>  <Num_H_Donors> (43)
1

>  <Num_RotatableBonds> (43)
0

>  <PSA> (43)
0.236

>  <SMILES> (43)
OC1=CC=C2N=CC=CC2=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    4.8999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C10H7NO2

>  <MolWeight> (44)
173.16808

>  <CAT> (44)
F1020

>  <Name> (44)
Quinaldic acid

>  <CAS> (44)
34249

>  <ALogP> (44)
2.074

>  <Num_H_Acceptors> (44)
3

>  <Num_H_Donors> (44)
1

>  <Num_RotatableBonds> (44)
1

>  <PSA> (44)
0.304

>  <SMILES> (44)
OC(=O)C1=NC2=CC=CC=C2C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4244    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.3024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C6H6O2S

>  <MolWeight> (45)
142.17564

>  <CAT> (45)
F1021

>  <Name> (45)
3-Methyl-2-thiophenecarboxylic acid

>  <CAS> (45)
23806-24-8

>  <ALogP> (45)
1.899

>  <Num_H_Acceptors> (45)
2

>  <Num_H_Donors> (45)
1

>  <Num_RotatableBonds> (45)
1

>  <PSA> (45)
0.47

>  <SMILES> (45)
CC1=C(SC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C5H4O3

>  <MolWeight> (46)
112.08346

>  <CAT> (46)
F1022

>  <Name> (46)
3-Furoic acid

>  <CAS> (46)
488-93-7

>  <ALogP> (46)
0.563

>  <Num_H_Acceptors> (46)
2

>  <Num_H_Donors> (46)
1

>  <Num_RotatableBonds> (46)
1

>  <PSA> (46)
0.453

>  <SMILES> (46)
OC(=O)C1=COC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.5789    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    0.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C9H7NO2

>  <MolWeight> (47)
161.15738

>  <CAT> (47)
F1023

>  <Name> (47)
Indole-2-carboxylic acid

>  <CAS> (47)
1477-50-5

>  <ALogP> (47)
2.044

>  <Num_H_Acceptors> (47)
2

>  <Num_H_Donors> (47)
2

>  <Num_RotatableBonds> (47)
1

>  <PSA> (47)
0.347

>  <SMILES> (47)
OC(=O)C1=CC2=CC=CC=C2N1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1103    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9102    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    3.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    2.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C9H10O2

>  <MolWeight> (48)
150.1745

>  <CAT> (48)
F1024

>  <Name> (48)
2-Phenylpropionic acid

>  <CAS> (48)
492-37-5

>  <ALogP> (48)
1.957

>  <Num_H_Acceptors> (48)
2

>  <Num_H_Donors> (48)
1

>  <Num_RotatableBonds> (48)
2

>  <PSA> (48)
0.238

>  <SMILES> (48)
CC(C(O)=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C6H6N2O2

>  <MolWeight> (49)
138.12404

>  <CAT> (49)
F1025

>  <Name> (49)
6-Aminonicotinic acid

>  <CAS> (49)
3167-49-5

>  <ALogP> (49)
0.101

>  <Num_H_Acceptors> (49)
4

>  <Num_H_Donors> (49)
2

>  <Num_RotatableBonds> (49)
1

>  <PSA> (49)
0.536

>  <SMILES> (49)
NC1=CC=C(C=N1)C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C6H5NO2

>  <MolWeight> (50)
123.1094

>  <CAT> (50)
F1026

>  <Name> (50)
2-Picolinic Acid

>  <CAS> (50)
98-98-6

>  <ALogP> (50)
0.737

>  <Num_H_Acceptors> (50)
3

>  <Num_H_Donors> (50)
1

>  <Num_RotatableBonds> (50)
1

>  <PSA> (50)
0.405

>  <SMILES> (50)
OC(=O)C1=CC=CC=N1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.2520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C6H6O2S

>  <MolWeight> (51)
142.17564

>  <CAT> (51)
F1027

>  <Name> (51)
5-Methyl-2-thiophenecarboxylic acid

>  <CAS> (51)
1918-79-2

>  <ALogP> (51)
1.558

>  <Num_H_Acceptors> (51)
2

>  <Num_H_Donors> (51)
1

>  <Num_RotatableBonds> (51)
1

>  <PSA> (51)
0.471

>  <SMILES> (51)
CC1=CC=C(S1)C(O)=O

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.5082    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996    1.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C12H18N2

>  <MolWeight> (52)
190.28472

>  <CAT> (52)
F1346

>  <Name> (52)
1-(2,4-Dimethylphenyl)Piperazine

>  <CAS> (52)
1013-76-9

>  <ALogP> (52)
2.385

>  <Num_H_Acceptors> (52)
2

>  <Num_H_Donors> (52)
1

>  <Num_RotatableBonds> (52)
1

>  <PSA> (52)
0.075

>  <SMILES> (52)
CC1=CC(C)=C(C=C1)N1CCNCC1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C10H14N2O

>  <MolWeight> (53)
178.23096

>  <CAT> (53)
F1028

>  <Name> (53)
4-Morpholinoaniline

>  <CAS> (53)
2524-67-6

>  <ALogP> (53)
0.933

>  <Num_H_Acceptors> (53)
3

>  <Num_H_Donors> (53)
1

>  <Num_RotatableBonds> (53)
1

>  <PSA> (53)
0.211

>  <SMILES> (53)
NC1=CC=C(C=C1)N1CCOCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C6H12N2O

>  <MolWeight> (54)
128.17228

>  <CAT> (54)
F1029

>  <Name> (54)
4-Piperidinecarboxamide

>  <CAS> (54)
39546-32-2

>  <ALogP> (54)
-0.742

>  <Num_H_Acceptors> (54)
2

>  <Num_H_Donors> (54)
2

>  <Num_RotatableBonds> (54)
1

>  <PSA> (54)
0.399

>  <SMILES> (54)
NC(=O)C1CCNCC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C8H8FNO

>  <MolWeight> (55)
153.1536232

>  <CAT> (55)
F1161

>  <Name> (55)
3-Fluoroacetanilide

>  <CAS> (55)
351-28-0

>  <ALogP> (55)
1.155

>  <Num_H_Acceptors> (55)
1

>  <Num_H_Donors> (55)
1

>  <Num_RotatableBonds> (55)
1

>  <PSA> (55)
0.193

>  <SMILES> (55)
CC(=O)NC1=CC(F)=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.2038    2.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    2.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  3 12  1  0  0  0  0
  3 11  1  0  0  0  0
  8  4  1  0  0  0  0
  7  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C10H14N2O

>  <MolWeight> (56)
178.23096

>  <CAT> (56)
F1245

>  <Name> (56)
1-(2-Hydroxyphenyl)-piperazine

>  <CAS> (56)
1011-17-2

>  <ALogP> (56)
1.171

>  <Num_H_Acceptors> (56)
3

>  <Num_H_Donors> (56)
2

>  <Num_RotatableBonds> (56)
1

>  <PSA> (56)
0.199

>  <SMILES> (56)
OC1=CC=CC=C1N1CCNCC1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2115    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C11H18N2

>  <MolWeight> (57)
178.27402

>  <CAT> (57)
F1162

>  <Name> (57)
N¡ä-Benzyl-N,N-dimethylethylenediamine

>  <CAS> (57)
103-55-9

>  <ALogP> (57)
1.506

>  <Num_H_Acceptors> (57)
2

>  <Num_H_Donors> (57)
1

>  <Num_RotatableBonds> (57)
5

>  <PSA> (57)
0.074

>  <SMILES> (57)
CN(C)CCNCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C10H11ClO2

>  <MolWeight> (58)
198.64614

>  <CAT> (58)
F1227

>  <Name> (58)
2-(4-Chlorophenyl)-2-Methylpropionic acid

>  <CAS> (58)
6258-30-6

>  <ALogP> (58)
3.038

>  <Num_H_Acceptors> (58)
2

>  <Num_H_Donors> (58)
1

>  <Num_RotatableBonds> (58)
2

>  <PSA> (58)
0.186

>  <SMILES> (58)
CC(C)(C(O)=O)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.1241    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    1.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    3.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C9H9N

>  <MolWeight> (59)
131.17446

>  <CAT> (59)
F1246

>  <Name> (59)
1-Methylindole

>  <CAS> (59)
603-76-9

>  <ALogP> (59)
2.329

>  <Num_H_Acceptors> (59)
0

>  <Num_H_Donors> (59)
0

>  <Num_RotatableBonds> (59)
0

>  <PSA> (59)
0.036

>  <SMILES> (59)
CN1C=CC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7103    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    2.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203    2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C8H15NO2

>  <MolWeight> (60)
157.2102

>  <CAT> (60)
F1333

>  <Name> (60)
1-Piperidinepropionic acid

>  <CAS> (60)
26371-07-3

>  <ALogP> (60)
-2.068

>  <Num_H_Acceptors> (60)
3

>  <Num_H_Donors> (60)
1

>  <Num_RotatableBonds> (60)
3

>  <PSA> (60)
0.241

>  <SMILES> (60)
OC(=O)CCN1CCCCC1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6337    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    2.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C9H11NO2

>  <MolWeight> (61)
165.18914

>  <CAT> (61)
F1031

>  <Name> (61)
Ethyl 2-pyridylacetate

>  <CAS> (61)
2739-98-2

>  <ALogP> (61)
1.346

>  <Num_H_Acceptors> (61)
3

>  <Num_H_Donors> (61)
0

>  <Num_RotatableBonds> (61)
4

>  <PSA> (61)
0.224

>  <SMILES> (61)
CCOC(=O)CC1=CC=CC=N1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5715    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C7H12O2

>  <MolWeight> (62)
128.16898

>  <CAT> (62)
F1032

>  <Name> (62)
Ethyl cyclobutanecarboxylate

>  <CAS> (62)
14924-53-9

>  <ALogP> (62)
1.583

>  <Num_H_Acceptors> (62)
2

>  <Num_H_Donors> (62)
0

>  <Num_RotatableBonds> (62)
3

>  <PSA> (62)
0.194

>  <SMILES> (62)
CCOC(=O)C1CCC1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0963    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    2.4333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1925    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C9H10O3

>  <MolWeight> (63)
166.1739

>  <CAT> (63)
F1247

>  <Name> (63)
Methyl DL-mandelate

>  <CAS> (63)
4358-87-6

>  <ALogP> (63)
1.067

>  <Num_H_Acceptors> (63)
3

>  <Num_H_Donors> (63)
1

>  <Num_RotatableBonds> (63)
3

>  <PSA> (63)
0.272

>  <SMILES> (63)
COC(=O)C(O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C8H16O3

>  <MolWeight> (64)
160.21084

>  <CAT> (64)
F1033

>  <Name> (64)
Ethyl 6-Hydroxyhexanoate

>  <CAS> (64)
5299-60-5

>  <ALogP> (64)
1.179

>  <Num_H_Acceptors> (64)
3

>  <Num_H_Donors> (64)
1

>  <Num_RotatableBonds> (64)
7

>  <PSA> (64)
0.254

>  <SMILES> (64)
CCOC(=O)CCCCCO

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0564    1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0837    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C12H13NO2

>  <MolWeight> (65)
203.23712

>  <CAT> (65)
F1248

>  <Name> (65)
Ethyl 3-indoleacetate

>  <CAS> (65)
778-82-5

>  <ALogP> (65)
2.362

>  <Num_H_Acceptors> (65)
2

>  <Num_H_Donors> (65)
1

>  <Num_RotatableBonds> (65)
4

>  <PSA> (65)
0.206

>  <SMILES> (65)
CCOC(=O)CC1=CNC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6415    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    2.0577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C13H15ClN2

>  <MolWeight> (66)
234.7246

>  <CAT> (66)
F1249

>  <Name> (66)
Tacrine hydrochloride

>  <CAS> (66)
1684-40-8

>  <ALogP> (66)
3.172

>  <Num_H_Acceptors> (66)
2

>  <Num_H_Donors> (66)
1

>  <Num_RotatableBonds> (66)
0

>  <PSA> (66)
0.165

>  <SMILES> (66)
Cl.NC1=C2CCCCC2=NC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C9H11NO2

>  <MolWeight> (67)
165.18914

>  <CAT> (67)
F1164

>  <Name> (67)
2-Dimethylaminobenzoic acid

>  <CAS> (67)
610-16-2

>  <ALogP> (67)
1.622

>  <Num_H_Acceptors> (67)
3

>  <Num_H_Donors> (67)
1

>  <Num_RotatableBonds> (67)
2

>  <PSA> (67)
0.228

>  <SMILES> (67)
CN(C)C1=C(C=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3809    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.4794    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C8H7BrO3

>  <MolWeight> (68)
231.04338

>  <CAT> (68)
F1250

>  <Name> (68)
2-Bromo-5-methoxybenzoic Acid

>  <CAS> (68)
22921-68-2

>  <ALogP> (68)
2.191

>  <Num_H_Acceptors> (68)
3

>  <Num_H_Donors> (68)
1

>  <Num_RotatableBonds> (68)
2

>  <PSA> (68)
0.247

>  <SMILES> (68)
COC1=CC(C(O)=O)=C(Br)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2259    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8104    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C7H7BrO

>  <MolWeight> (69)
187.03388

>  <CAT> (69)
F1034

>  <Name> (69)
2-Bromoanisole

>  <CAS> (69)
578-57-4

>  <ALogP> (69)
2.562

>  <Num_H_Acceptors> (69)
1

>  <Num_H_Donors> (69)
0

>  <Num_RotatableBonds> (69)
1

>  <PSA> (69)
0.061

>  <SMILES> (69)
COC1=CC=CC=C1Br

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.6062    1.2048    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1986    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3039    2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C6H6N2O2

>  <MolWeight> (70)
138.12404

>  <CAT> (70)
F1035

>  <Name> (70)
4-Nitroaniline

>  <CAS> (70)
100-01-6

>  <ALogP> (70)
0.977

>  <Num_H_Acceptors> (70)
3

>  <Num_H_Donors> (70)
1

>  <Num_RotatableBonds> (70)
1

>  <PSA> (70)
0.506

>  <SMILES> (70)
NC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6962    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
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  4  8  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  7 10  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C8H10O2

>  <MolWeight> (71)
138.1638

>  <CAT> (71)
F1328

>  <Name> (71)
2-Hydroxyphenethyl alcohol

>  <CAS> (71)
7768-28-7

>  <ALogP> (71)
1.304

>  <Num_H_Acceptors> (71)
2

>  <Num_H_Donors> (71)
2

>  <Num_RotatableBonds> (71)
2

>  <PSA> (71)
0.28

>  <SMILES> (71)
OCCC1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.8662    1.5641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    4.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    4.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    4.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C11H15ClN2

>  <MolWeight> (72)
210.7032

>  <CAT> (72)
F1251

>  <Name> (72)
5-methyl tryptamine hydrochloride

>  <CAS> (72)
1010-95-3

>  <ALogP> (72)
2.418

>  <Num_H_Acceptors> (72)
1

>  <Num_H_Donors> (72)
2

>  <Num_RotatableBonds> (72)
2

>  <PSA> (72)
0.184

>  <SMILES> (72)
Cl.CC1=CC=C2NC=C(CCN)C2=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.9991    2.9570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3183    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    1.6166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    0.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
 10  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 13  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C8H7NO4

>  <MolWeight> (73)
181.14548

>  <CAT> (73)
F1334

>  <Name> (73)
2-Methyl-6-nitrobenzonic acid

>  <CAS> (73)
13506-76-8

>  <ALogP> (73)
1.84

>  <Num_H_Acceptors> (73)
4

>  <Num_H_Donors> (73)
1

>  <Num_RotatableBonds> (73)
2

>  <PSA> (73)
0.458

>  <SMILES> (73)
CC1=CC=CC(=C1C(O)=O)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4156    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6255    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6133    4.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085    2.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
 11  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C8H7ClO3

>  <MolWeight> (74)
186.59238

>  <CAT> (74)
F1342

>  <Name> (74)
5-Chloro-2-methoxybenzoic acid

>  <CAS> (74)
3438-16-2

>  <ALogP> (74)
2.107

>  <Num_H_Acceptors> (74)
3

>  <Num_H_Donors> (74)
1

>  <Num_RotatableBonds> (74)
2

>  <PSA> (74)
0.261

>  <SMILES> (74)
COC1=CC=C(Cl)C=C1C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7093    4.0578    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3266    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    5.0489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0456    4.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    1.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C8H7NO4

>  <MolWeight> (75)
181.14548

>  <CAT> (75)
F1036

>  <Name> (75)
3-Methyl-2-nitrobenzoic acid

>  <CAS> (75)
5437-38-7

>  <ALogP> (75)
1.84

>  <Num_H_Acceptors> (75)
4

>  <Num_H_Donors> (75)
1

>  <Num_RotatableBonds> (75)
2

>  <PSA> (75)
0.458

>  <SMILES> (75)
CC1=C(C(=CC=C1)C(O)=O)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1219    2.0120    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8005    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7395    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  4  2  0  0  0  0
 10  4  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
  6 11  1  0  0  0  0
 13  6  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C7H4ClNO4

>  <MolWeight> (76)
201.56396

>  <CAT> (76)
F1252

>  <Name> (76)
2-Chloro-5-nitrobenzoic acid

>  <CAS> (76)
2516-96-3

>  <ALogP> (76)
2.018

>  <Num_H_Acceptors> (76)
4

>  <Num_H_Donors> (76)
1

>  <Num_RotatableBonds> (76)
2

>  <PSA> (76)
0.449

>  <SMILES> (76)
OC(=O)C1=C(Cl)C=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2981    3.0762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4169    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2906    3.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    1.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.3092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  6  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C7H4FNO4

>  <MolWeight> (77)
185.1093632

>  <CAT> (77)
F1037

>  <Name> (77)
4-Fluoro-3-nitrobenzoic acid

>  <CAS> (77)
453-71-4

>  <ALogP> (77)
1.559

>  <Num_H_Acceptors> (77)
4

>  <Num_H_Donors> (77)
1

>  <Num_RotatableBonds> (77)
2

>  <PSA> (77)
0.488

>  <SMILES> (77)
OC(=O)C1=CC(=C(F)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3500    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    4.0686    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3275    1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9938    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6775    1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    3.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  1  0  0  0  0
 10  3  2  0  0  0  0
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  9  4  1  0  0  0  0
 11  6  1  0  0  0  0
 13  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C7H4ClNO4

>  <MolWeight> (78)
201.56396

>  <CAT> (78)
F1038

>  <Name> (78)
3-Chloro-2-nitrobenzoic acid

>  <CAS> (78)
4771-47-5

>  <ALogP> (78)
2.018

>  <Num_H_Acceptors> (78)
4

>  <Num_H_Donors> (78)
1

>  <Num_RotatableBonds> (78)
2

>  <PSA> (78)
0.449

>  <SMILES> (78)
OC(=O)C1=CC=CC(Cl)=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1127    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    6.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  2  0  0  0  0
 12  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
 10  3  1  0  0  0  0
  4  7  2  0  0  0  0
 11  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 14 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C10H12O4

>  <MolWeight> (79)
196.19988

>  <CAT> (79)
F1228

>  <Name> (79)
3,5-Dimethoxy-4-methylbenzoic acid

>  <CAS> (79)
61040-81-1

>  <ALogP> (79)
1.913

>  <Num_H_Acceptors> (79)
4

>  <Num_H_Donors> (79)
1

>  <Num_RotatableBonds> (79)
3

>  <PSA> (79)
0.269

>  <SMILES> (79)
COC1=CC(=CC(OC)=C1C)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1808    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    3.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    3.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 11  2  1  0  0  0  0
  9  3  2  0  0  0  0
 12  3  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  8  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C8H5BrO4

>  <MolWeight> (80)
245.0269

>  <CAT> (80)
F1039

>  <Name> (80)
2-Bromoterephthalic acid

>  <CAS> (80)
586-35-6

>  <ALogP> (80)
1.837

>  <Num_H_Acceptors> (80)
4

>  <Num_H_Donors> (80)
2

>  <Num_RotatableBonds> (80)
2

>  <PSA> (80)
0.384

>  <SMILES> (80)
OC(=O)C1=CC(Br)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.5854    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768    2.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C10H8O4

>  <MolWeight> (81)
192.16812

>  <CAT> (81)
F1335

>  <Name> (81)
7-Methoxybenzofuran-2-carboxylic acid

>  <CAS> (81)
4790-79-8

>  <ALogP> (81)
2.038

>  <Num_H_Acceptors> (81)
3

>  <Num_H_Donors> (81)
1

>  <Num_RotatableBonds> (81)
2

>  <PSA> (81)
0.324

>  <SMILES> (81)
COC1=CC=CC2=C1OC(=C2)C(O)=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8504    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    5.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C10H9NO2

>  <MolWeight> (82)
175.18396

>  <CAT> (82)
F1040

>  <Name> (82)
1-Methylindole-3-carboxylic Acid

>  <CAS> (82)
32387-21-6

>  <ALogP> (82)
1.959

>  <Num_H_Acceptors> (82)
2

>  <Num_H_Donors> (82)
1

>  <Num_RotatableBonds> (82)
1

>  <PSA> (82)
0.243

>  <SMILES> (82)
CN1C=C(C(O)=O)C2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4324    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    2.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C9H7NO2

>  <MolWeight> (83)
161.15738

>  <CAT> (83)
F1041

>  <Name> (83)
1H-Indole-7-carboxylic acid

>  <CAS> (83)
1670-83-3

>  <ALogP> (83)
1.753

>  <Num_H_Acceptors> (83)
2

>  <Num_H_Donors> (83)
2

>  <Num_RotatableBonds> (83)
1

>  <PSA> (83)
0.346

>  <SMILES> (83)
OC(=O)C1=CC=CC2=C1NC=C2

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4272    0.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    4.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C6H3Cl2NO2

>  <MolWeight> (84)
191.99952

>  <CAT> (84)
F1253

>  <Name> (84)
2,6-Dichloroisonicotinic Acid

>  <CAS> (84)
5398-44-7

>  <ALogP> (84)
2.056

>  <Num_H_Acceptors> (84)
3

>  <Num_H_Donors> (84)
1

>  <Num_RotatableBonds> (84)
1

>  <PSA> (84)
0.296

>  <SMILES> (84)
OC(=O)C1=CC(Cl)=NC(Cl)=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.2183    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    2.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159    0.4787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  4  5  2  0  0  0  0
  9  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C9H6ClNO2

>  <MolWeight> (85)
195.60244

>  <CAT> (85)
F1042

>  <Name> (85)
5-Chloroindole-2-carboxylic acid

>  <CAS> (85)
10517-21-2

>  <ALogP> (85)
2.709

>  <Num_H_Acceptors> (85)
2

>  <Num_H_Donors> (85)
2

>  <Num_RotatableBonds> (85)
1

>  <PSA> (85)
0.302

>  <SMILES> (85)
OC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.1975    1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439    0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    0.4622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  4  5  2  0  0  0  0
  9  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C9H6FNO2

>  <MolWeight> (86)
179.1478432

>  <CAT> (86)
F1043

>  <Name> (86)
5-Fluoroindole-2-carboxylic acid

>  <CAS> (86)
399-76-8

>  <ALogP> (86)
2.25

>  <Num_H_Acceptors> (86)
2

>  <Num_H_Donors> (86)
2

>  <Num_RotatableBonds> (86)
1

>  <PSA> (86)
0.329

>  <SMILES> (86)
OC(=O)C1=CC2=C(N1)C=CC(F)=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5230    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C5H3BrO3

>  <MolWeight> (87)
190.97952

>  <CAT> (87)
F1044

>  <Name> (87)
5-broMofuran-2-carboxylic acid

>  <CAS> (87)
585-70-6

>  <ALogP> (87)
1.423

>  <Num_H_Acceptors> (87)
2

>  <Num_H_Donors> (87)
1

>  <Num_RotatableBonds> (87)
1

>  <PSA> (87)
0.351

>  <SMILES> (87)
OC(=O)C1=CC=C(Br)O1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1077    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    2.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  5  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C5H4N2O2

>  <MolWeight> (88)
124.09746

>  <CAT> (88)
F1045

>  <Name> (88)
2-Pyrazinecarboxylic acid

>  <CAS> (88)
98-97-5

>  <ALogP> (88)
-0.413

>  <Num_H_Acceptors> (88)
4

>  <Num_H_Donors> (88)
1

>  <Num_RotatableBonds> (88)
1

>  <PSA> (88)
0.501

>  <SMILES> (88)
OC(=O)C1=NC=CN=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3240    2.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C7H7NO2

>  <MolWeight> (89)
137.13598

>  <CAT> (89)
F1229

>  <Name> (89)
6-Methyl-2-pyridinecarboxylic acid

>  <CAS> (89)
934-60-1

>  <ALogP> (89)
1.02

>  <Num_H_Acceptors> (89)
3

>  <Num_H_Donors> (89)
1

>  <Num_RotatableBonds> (89)
1

>  <PSA> (89)
0.351

>  <SMILES> (89)
CC1=CC=CC(=N1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.9839    1.0772    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3080    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6523    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 10  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C6H5NO3

>  <MolWeight> (90)
139.1088

>  <CAT> (90)
F1350

>  <Name> (90)
Nicotinic acid N-oxide

>  <CAS> (90)
2398-81-4

>  <ALogP> (90)
-0.535

>  <Num_H_Acceptors> (90)
3

>  <Num_H_Donors> (90)
1

>  <Num_RotatableBonds> (90)
1

>  <PSA> (90)
0.458

>  <SMILES> (90)
OC(=O)C1=CC=C[N+]([O-])=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6279    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    4.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C6H5NO2

>  <MolWeight> (91)
123.1094

>  <CAT> (91)
F1355

>  <Name> (91)
Nicotinic acid

>  <CAS> (91)
59-67-6

>  <ALogP> (91)
0.309

>  <Num_H_Acceptors> (91)
3

>  <Num_H_Donors> (91)
1

>  <Num_RotatableBonds> (91)
1

>  <PSA> (91)
0.403

>  <SMILES> (91)
OC(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4256    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    4.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C7H7NO2

>  <MolWeight> (92)
137.13598

>  <CAT> (92)
F1255

>  <Name> (92)
2-Methylpyridine-3-carboxylic acid

>  <CAS> (92)
3222-56-8

>  <ALogP> (92)
0.591

>  <Num_H_Acceptors> (92)
3

>  <Num_H_Donors> (92)
1

>  <Num_RotatableBonds> (92)
1

>  <PSA> (92)
0.35

>  <SMILES> (92)
CC1=C(C=CC=N1)C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1833    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    3.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C6H6O3

>  <MolWeight> (93)
126.11004

>  <CAT> (93)
F1329

>  <Name> (93)
3-Methyl-2-furoic acid

>  <CAS> (93)
4412-96-8

>  <ALogP> (93)
1.341

>  <Num_H_Acceptors> (93)
2

>  <Num_H_Donors> (93)
1

>  <Num_RotatableBonds> (93)
1

>  <PSA> (93)
0.387

>  <SMILES> (93)
CC1=C(OC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.2679    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    1.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.0052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    4.2702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C5H3ClO2S

>  <MolWeight> (94)
162.59412

>  <CAT> (94)
F1230

>  <Name> (94)
3-Chlorothiophene-2-carboxylic acid

>  <CAS> (94)
59337-89-2

>  <ALogP> (94)
2.077

>  <Num_H_Acceptors> (94)
2

>  <Num_H_Donors> (94)
1

>  <Num_RotatableBonds> (94)
1

>  <PSA> (94)
0.458

>  <SMILES> (94)
OC(=O)C1=C(Cl)C=CS1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2035    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  6  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C6H4ClNO2

>  <MolWeight> (95)
157.55446

>  <CAT> (95)
F1046

>  <Name> (95)
6-Chloronicotinic acid

>  <CAS> (95)
5326-23-8

>  <ALogP> (95)
1.182

>  <Num_H_Acceptors> (95)
3

>  <Num_H_Donors> (95)
1

>  <Num_RotatableBonds> (95)
1

>  <PSA> (95)
0.341

>  <SMILES> (95)
OC(=O)C1=CN=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8504    2.0915    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6458    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
  7  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C9H8O4

>  <MolWeight> (96)
180.15742

>  <CAT> (96)
F1047

>  <Name> (96)
1,4-Benzodioxane-2-carboxylic acid

>  <CAS> (96)
3663-80-7

>  <ALogP> (96)
1.232

>  <Num_H_Acceptors> (96)
4

>  <Num_H_Donors> (96)
1

>  <Num_RotatableBonds> (96)
1

>  <PSA> (96)
0.341

>  <SMILES> (96)
OC(=O)C1COC2=C(O1)C=CC=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5575    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    2.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3858    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C5H3BrO2S

>  <MolWeight> (97)
207.04512

>  <CAT> (97)
F1256

>  <Name> (97)
5-Bromothiophene-2-carboxylic acid

>  <CAS> (97)
7311-63-9

>  <ALogP> (97)
1.981

>  <Num_H_Acceptors> (97)
2

>  <Num_H_Donors> (97)
1

>  <Num_RotatableBonds> (97)
1

>  <PSA> (97)
0.428

>  <SMILES> (97)
OC(=O)C1=CC=C(Br)S1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4215    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C6H4BrNO2

>  <MolWeight> (98)
202.00546

>  <CAT> (98)
F1257

>  <Name> (98)
6-Bromopicolinic acid

>  <CAS> (98)
21190-87-4

>  <ALogP> (98)
1.72

>  <Num_H_Acceptors> (98)
3

>  <Num_H_Donors> (98)
1

>  <Num_RotatableBonds> (98)
1

>  <PSA> (98)
0.32

>  <SMILES> (98)
OC(=O)C1=NC(Br)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1875    1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C6H7NO2

>  <MolWeight> (99)
125.12528

>  <CAT> (99)
F1048

>  <Name> (99)
1-Methyl-1H-pyrrole-2-carboxylic acid

>  <CAS> (99)
6973-60-0

>  <ALogP> (99)
1.05

>  <Num_H_Acceptors> (99)
2

>  <Num_H_Donors> (99)
1

>  <Num_RotatableBonds> (99)
1

>  <PSA> (99)
0.32

>  <SMILES> (99)
CN1C=CC=C1C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.2989    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    2.1330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C5H3ClO2S

>  <MolWeight> (100)
162.59412

>  <CAT> (100)
F1049

>  <Name> (100)
2-Chlorothiophene-5-carboxylic acid

>  <CAS> (100)
24065-33-6

>  <ALogP> (100)
1.872

>  <Num_H_Acceptors> (100)
2

>  <Num_H_Donors> (100)
1

>  <Num_RotatableBonds> (100)
1

>  <PSA> (100)
0.459

>  <SMILES> (100)
OC(=O)C1=CC=C(Cl)S1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1599    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  6  2  0  0  0  0
  2  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C5H5NO3

>  <MolWeight> (101)
127.0981

>  <CAT> (101)
F1050

>  <Name> (101)
5-Methylisoxazole-4-carboxylic acid

>  <CAS> (101)
42831-50-5

>  <ALogP> (101)
0.059

>  <Num_H_Acceptors> (101)
3

>  <Num_H_Donors> (101)
1

>  <Num_RotatableBonds> (101)
1

>  <PSA> (101)
0.492

>  <SMILES> (101)
CC1=C(C=NO1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.2774    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C9H7NO2

>  <MolWeight> (102)
161.15738

>  <CAT> (102)
F1051

>  <Name> (102)
Indole-4-carboxylic Acid

>  <CAS> (102)
2124-55-2

>  <ALogP> (102)
1.753

>  <Num_H_Acceptors> (102)
2

>  <Num_H_Donors> (102)
2

>  <Num_RotatableBonds> (102)
1

>  <PSA> (102)
0.346

>  <SMILES> (102)
OC(=O)C1=CC=CC2=C1C=CN2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3983    1.2034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6097    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1991    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  4  1  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  4  8  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C6H5NO3

>  <MolWeight> (103)
139.1088

>  <CAT> (103)
F1052

>  <Name> (103)
Pyridine-4-Carboxylic Acid N-Oxide

>  <CAS> (103)
13602-12-5

>  <ALogP> (103)
-0.535

>  <Num_H_Acceptors> (103)
3

>  <Num_H_Donors> (103)
1

>  <Num_RotatableBonds> (103)
1

>  <PSA> (103)
0.458

>  <SMILES> (103)
OC(=O)C1=CC=[N+]([O-])C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9712    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    2.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  3  5  1  0  0  0  0
  8  3  1  0  0  0  0
  6  3  2  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C9H7NO2

>  <MolWeight> (104)
161.15738

>  <CAT> (104)
F1053

>  <Name> (104)
Indole-5-carboxylic acid

>  <CAS> (104)
1670-81-1

>  <ALogP> (104)
1.753

>  <Num_H_Acceptors> (104)
2

>  <Num_H_Donors> (104)
2

>  <Num_RotatableBonds> (104)
1

>  <PSA> (104)
0.346

>  <SMILES> (104)
OC(=O)C1=CC2=C(NC=C2)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.9749    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.6905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C8H8O2S

>  <MolWeight> (105)
168.21292

>  <CAT> (105)
F1054

>  <Name> (105)
Thiophenoxyacetic acid

>  <CAS> (105)
103-04-8

>  <ALogP> (105)
1.853

>  <Num_H_Acceptors> (105)
3

>  <Num_H_Donors> (105)
1

>  <Num_RotatableBonds> (105)
3

>  <PSA> (105)
0.386

>  <SMILES> (105)
OC(=O)CSC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.7047    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    3.4980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C8H6F2O2

>  <MolWeight> (106)
172.1288464

>  <CAT> (106)
F1055

>  <Name> (106)
2,4-Difluorophenylacetic acid

>  <CAS> (106)
81228-09-3

>  <ALogP> (106)
1.905

>  <Num_H_Acceptors> (106)
2

>  <Num_H_Donors> (106)
1

>  <Num_RotatableBonds> (106)
2

>  <PSA> (106)
0.239

>  <SMILES> (106)
OC(=O)CC1=C(F)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2795    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C8H7BrO2

>  <MolWeight> (107)
215.04398

>  <CAT> (107)
F1258

>  <Name> (107)
2-Bromophenylacetic acid

>  <CAS> (107)
18698-97-0

>  <ALogP> (107)
2.242

>  <Num_H_Acceptors> (107)
2

>  <Num_H_Donors> (107)
1

>  <Num_RotatableBonds> (107)
2

>  <PSA> (107)
0.216

>  <SMILES> (107)
OC(=O)CC1=C(Br)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.8510    3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    4.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1367    3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 12  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C10H12O2

>  <MolWeight> (108)
164.20108

>  <CAT> (108)
F1287

>  <Name> (108)
3-(2-Methylphenyl)propionic acid

>  <CAS> (108)
22084-89-5

>  <ALogP> (108)
2.437

>  <Num_H_Acceptors> (108)
2

>  <Num_H_Donors> (108)
1

>  <Num_RotatableBonds> (108)
3

>  <PSA> (108)
0.214

>  <SMILES> (108)
CC1=CC=CC=C1CCC(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3596    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    2.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.0722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
  5  8  1  0  0  0  0
  7  5  1  0  0  0  0
  5  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C8H7FO2

>  <MolWeight> (109)
154.1383832

>  <CAT> (109)
F1259

>  <Name> (109)
4-Fluorobenzeneacetic Acid

>  <CAS> (109)
405-50-5

>  <ALogP> (109)
1.7

>  <Num_H_Acceptors> (109)
2

>  <Num_H_Donors> (109)
1

>  <Num_RotatableBonds> (109)
2

>  <PSA> (109)
0.253

>  <SMILES> (109)
OC(=O)CC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2813    2.3746    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3801    3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C9H10O3

>  <MolWeight> (110)
166.1739

>  <CAT> (110)
F1352

>  <Name> (110)
Tropic acid

>  <CAS> (110)
552-63-6

>  <ALogP> (110)
0.866

>  <Num_H_Acceptors> (110)
3

>  <Num_H_Donors> (110)
2

>  <Num_RotatableBonds> (110)
3

>  <PSA> (110)
0.342

>  <SMILES> (110)
OCC(C(O)=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.9257    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7017    0.7708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  8  3  1  0  0  0  0
  4 10  1  0  0  0  0
  7  4  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C9H9FO2

>  <MolWeight> (111)
168.1649632

>  <CAT> (111)
F1056

>  <Name> (111)
4-Fluoro-benzenepropanoic acid

>  <CAS> (111)
459-31-4

>  <ALogP> (111)
2.156

>  <Num_H_Acceptors> (111)
2

>  <Num_H_Donors> (111)
1

>  <Num_RotatableBonds> (111)
3

>  <PSA> (111)
0.228

>  <SMILES> (111)
OC(=O)CCC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2795    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C8H8O3

>  <MolWeight> (112)
152.14732

>  <CAT> (112)
F1057

>  <Name> (112)
2-Hydroxyphenylacetic acid

>  <CAS> (112)
614-75-5

>  <ALogP> (112)
1.252

>  <Num_H_Acceptors> (112)
3

>  <Num_H_Donors> (112)
2

>  <Num_RotatableBonds> (112)
2

>  <PSA> (112)
0.378

>  <SMILES> (112)
OC(=O)CC1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2412    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    2.3233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    0.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
 12  2  2  0  0  0  0
  3 10  1  0  0  0  0
  5  3  2  0  0  0  0
 11  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C9H7F3O2

>  <MolWeight> (113)
204.1458896

>  <CAT> (113)
F1274

>  <Name> (113)
3-(Trifluoromethyl)phenylacetic acid

>  <CAS> (113)
351-35-9

>  <ALogP> (113)
2.436

>  <Num_H_Acceptors> (113)
2

>  <Num_H_Donors> (113)
1

>  <Num_RotatableBonds> (113)
3

>  <PSA> (113)
0.208

>  <SMILES> (113)
OC(=O)CC1=CC(=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6588    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    5.3134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  2  0  0  0  0
 10  2  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C8H6F2O2

>  <MolWeight> (114)
172.1288464

>  <CAT> (114)
F1058

>  <Name> (114)
2,5-Difluorophenylacetic acid

>  <CAS> (114)
85068-27-5

>  <ALogP> (114)
1.905

>  <Num_H_Acceptors> (114)
2

>  <Num_H_Donors> (114)
1

>  <Num_RotatableBonds> (114)
2

>  <PSA> (114)
0.239

>  <SMILES> (114)
OC(=O)CC1=C(F)C=CC(F)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3957    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    2.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C6H6O2S

>  <MolWeight> (115)
142.17564

>  <CAT> (115)
F1260

>  <Name> (115)
2-Thiopheneacetic acid

>  <CAS> (115)
1918-77-0

>  <ALogP> (115)
1.448

>  <Num_H_Acceptors> (115)
2

>  <Num_H_Donors> (115)
1

>  <Num_RotatableBonds> (115)
2

>  <PSA> (115)
0.48

>  <SMILES> (115)
OC(=O)CC1=CC=CS1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2795    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C8H7FO2

>  <MolWeight> (116)
154.1383832

>  <CAT> (116)
F1059

>  <Name> (116)
2-Fluorophenylacetic acid

>  <CAS> (116)
451-82-1

>  <ALogP> (116)
1.7

>  <Num_H_Acceptors> (116)
2

>  <Num_H_Donors> (116)
1

>  <Num_RotatableBonds> (116)
2

>  <PSA> (116)
0.253

>  <SMILES> (116)
OC(=O)CC1=C(F)C=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    2.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  4  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  3  8  1  0  0  0  0
  7  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C6H6O2S

>  <MolWeight> (117)
142.17564

>  <CAT> (117)
F1261

>  <Name> (117)
3-Thiopheneacetic acid

>  <CAS> (117)
6964-21-2

>  <ALogP> (117)
1.156

>  <Num_H_Acceptors> (117)
2

>  <Num_H_Donors> (117)
1

>  <Num_RotatableBonds> (117)
2

>  <PSA> (117)
0.479

>  <SMILES> (117)
OC(=O)CC1=CSC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2151    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    6.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.8042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C8H6F2O2

>  <MolWeight> (118)
172.1288464

>  <CAT> (118)
F1231

>  <Name> (118)
2,3-Difluorophenylacetic acid

>  <CAS> (118)
145689-41-4

>  <ALogP> (118)
1.905

>  <Num_H_Acceptors> (118)
2

>  <Num_H_Donors> (118)
1

>  <Num_RotatableBonds> (118)
2

>  <PSA> (118)
0.239

>  <SMILES> (118)
OC(=O)CC1=CC=CC(F)=C1F

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.7817    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    3.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    3.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C9H14O4

>  <MolWeight> (119)
186.20506

>  <CAT> (119)
F1060

>  <Name> (119)
Diethyl 1,1-cyclopropanedicarboxylate

>  <CAS> (119)
1559-02-0

>  <ALogP> (119)
1.262

>  <Num_H_Acceptors> (119)
4

>  <Num_H_Donors> (119)
0

>  <Num_RotatableBonds> (119)
6

>  <PSA> (119)
0.272

>  <SMILES> (119)
CCOC(=O)C1(CC1)C(=O)OCC

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3742    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    3.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C5H6O4

>  <MolWeight> (120)
130.09874

>  <CAT> (120)
F1061

>  <Name> (120)
1,1-Cyclopropanedicarboxylic acid

>  <CAS> (120)
598-10-7

>  <ALogP> (120)
0.113

>  <Num_H_Acceptors> (120)
4

>  <Num_H_Donors> (120)
2

>  <Num_RotatableBonds> (120)
2

>  <PSA> (120)
0.6

>  <SMILES> (120)
OC(=O)C1(CC1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.8899    6.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    7.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C10H9ClO2

>  <MolWeight> (121)
196.63026

>  <CAT> (121)
F1166

>  <Name> (121)
1-(4-Chlorophenyl)cyclopropanecarboxylic acid

>  <CAS> (121)
72934-37-3

>  <ALogP> (121)
2.666

>  <Num_H_Acceptors> (121)
2

>  <Num_H_Donors> (121)
1

>  <Num_RotatableBonds> (121)
2

>  <PSA> (121)
0.209

>  <SMILES> (121)
OC(=O)C1(CC1)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4071    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    2.4228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1088    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C11H14O2

>  <MolWeight> (122)
178.22766

>  <CAT> (122)
F1232

>  <Name> (122)
2-Isopropyl-2-phenylacetic acid

>  <CAS> (122)
3508-94-9

>  <ALogP> (122)
2.665

>  <Num_H_Acceptors> (122)
2

>  <Num_H_Donors> (122)
1

>  <Num_RotatableBonds> (122)
3

>  <PSA> (122)
0.196

>  <SMILES> (122)
CC(C)C(C(O)=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C6H10O4

>  <MolWeight> (123)
146.1412

>  <CAT> (123)
F1062

>  <Name> (123)
2,2-Dimethylsuccinic acid

>  <CAS> (123)
597-43-3

>  <ALogP> (123)
0.52

>  <Num_H_Acceptors> (123)
4

>  <Num_H_Donors> (123)
2

>  <Num_RotatableBonds> (123)
3

>  <PSA> (123)
0.454

>  <SMILES> (123)
CC(C)(CC(O)=O)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2963    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C9H10O3

>  <MolWeight> (124)
166.1739

>  <CAT> (124)
F1167

>  <Name> (124)
3-Phenoxypropionic acid

>  <CAS> (124)
7170-38-9

>  <ALogP> (124)
1.543

>  <Num_H_Acceptors> (124)
3

>  <Num_H_Donors> (124)
1

>  <Num_RotatableBonds> (124)
4

>  <PSA> (124)
0.278

>  <SMILES> (124)
OC(=O)CCOC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3626    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    2.0643    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
  5  8  1  0  0  0  0
  7  5  1  0  0  0  0
  5  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C8H7BrO2

>  <MolWeight> (125)
215.04398

>  <CAT> (125)
F1262

>  <Name> (125)
4-Bromophenylacetic acid

>  <CAS> (125)
1878-68-8

>  <ALogP> (125)
2.242

>  <Num_H_Acceptors> (125)
2

>  <Num_H_Donors> (125)
1

>  <Num_RotatableBonds> (125)
2

>  <PSA> (125)
0.216

>  <SMILES> (125)
OC(=O)CC1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.0662    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7916    2.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  9  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C11H12O3

>  <MolWeight> (126)
192.21118

>  <CAT> (126)
F1063

>  <Name> (126)
4-Benzoylbutyric acid

>  <CAS> (126)
1501-05-9

>  <ALogP> (126)
1.871

>  <Num_H_Acceptors> (126)
3

>  <Num_H_Donors> (126)
1

>  <Num_RotatableBonds> (126)
5

>  <PSA> (126)
0.277

>  <SMILES> (126)
OC(=O)CCCC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2895    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.9966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    3.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  2  0  0  0  0
 13  3  1  0  0  0  0
  4 11  1  0  0  0  0
  8  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C9H10O3S

>  <MolWeight> (127)
198.2389

>  <CAT> (127)
F1233

>  <Name> (127)
4-(2-Thienoyl)butyric acid

>  <CAS> (127)
22971-62-6

>  <ALogP> (127)
1.824

>  <Num_H_Acceptors> (127)
3

>  <Num_H_Donors> (127)
1

>  <Num_RotatableBonds> (127)
5

>  <PSA> (127)
0.427

>  <SMILES> (127)
OC(=O)CCCC(=O)C1=CC=CS1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3435    3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    2.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C9H10O4

>  <MolWeight> (128)
182.1733

>  <CAT> (128)
F1064

>  <Name> (128)
2,4-Dimethoxybenzoic acid

>  <CAS> (128)
91-52-1

>  <ALogP> (128)
1.426

>  <Num_H_Acceptors> (128)
4

>  <Num_H_Donors> (128)
1

>  <Num_RotatableBonds> (128)
3

>  <PSA> (128)
0.297

>  <SMILES> (128)
COC1=CC(OC)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7819    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    2.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
 11  1  1  0  0  0  0
  2  4  1  0  0  0  0
  6  2  2  0  0  0  0
 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  2  0  0  0  0
  4  7  2  0  0  0  0
  8  4  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C9H8O4

>  <MolWeight> (129)
180.15742

>  <CAT> (129)
F1263

>  <Name> (129)
mono-Methyl terephthalate

>  <CAS> (129)
1679-64-7

>  <ALogP> (129)
1.315

>  <Num_H_Acceptors> (129)
4

>  <Num_H_Donors> (129)
1

>  <Num_RotatableBonds> (129)
3

>  <PSA> (129)
0.353

>  <SMILES> (129)
COC(=O)C1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7130    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    4.0372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3476    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6296    5.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    1.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    2.6074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 10  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C7H4ClNO4

>  <MolWeight> (130)
201.56396

>  <CAT> (130)
F1264

>  <Name> (130)
5-Chloro-2-nitrobenzoic acid

>  <CAS> (130)
2516-95-2

>  <ALogP> (130)
2.018

>  <Num_H_Acceptors> (130)
4

>  <Num_H_Donors> (130)
1

>  <Num_RotatableBonds> (130)
2

>  <PSA> (130)
0.449

>  <SMILES> (130)
OC(=O)C1=C(C=CC(Cl)=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2254    1.4130    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4431    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
 12  3  2  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  5  1  0  0  0  0
 13 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C7H4ClNO4

>  <MolWeight> (131)
201.56396

>  <CAT> (131)
F1065

>  <Name> (131)
2-Chloro-3-nitrobenzoic acid

>  <CAS> (131)
3970-35-2

>  <ALogP> (131)
2.018

>  <Num_H_Acceptors> (131)
4

>  <Num_H_Donors> (131)
1

>  <Num_RotatableBonds> (131)
2

>  <PSA> (131)
0.449

>  <SMILES> (131)
OC(=O)C1=CC=CC(=C1Cl)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    3.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C9H7NO2

>  <MolWeight> (132)
161.15738

>  <CAT> (132)
F1356

>  <Name> (132)
Indole-3-carboxylic acid

>  <CAS> (132)
771-50-6

>  <ALogP> (132)
1.753

>  <Num_H_Acceptors> (132)
2

>  <Num_H_Donors> (132)
2

>  <Num_RotatableBonds> (132)
1

>  <PSA> (132)
0.346

>  <SMILES> (132)
OC(=O)C1=CNC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4102    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    5.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    6.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  9  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  2  0  0  0  0
 12  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C7H5F2NO2

>  <MolWeight> (133)
173.1169064

>  <CAT> (133)
F1066

>  <Name> (133)
2-Amino-4,5-difluorobenzoic acid

>  <CAS> (133)
83506-93-8

>  <ALogP> (133)
1.124

>  <Num_H_Acceptors> (133)
3

>  <Num_H_Donors> (133)
2

>  <Num_RotatableBonds> (133)
1

>  <PSA> (133)
0.402

>  <SMILES> (133)
NC1=CC(F)=C(F)C=C1C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1581    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C5H5N3O2

>  <MolWeight> (134)
139.1121

>  <CAT> (134)
F1266

>  <Name> (134)
3-Aminopyrazine-2-carboxylic acid

>  <CAS> (134)
1287116

>  <ALogP> (134)
-0.621

>  <Num_H_Acceptors> (134)
5

>  <Num_H_Donors> (134)
2

>  <Num_RotatableBonds> (134)
1

>  <PSA> (134)
0.62

>  <SMILES> (134)
NC1=NC=CN=C1C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.7280    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    3.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C8H9NO3

>  <MolWeight> (135)
167.16196

>  <CAT> (135)
F1168

>  <Name> (135)
3-Amino-4-methoxybenzoic acid

>  <CAS> (135)
2840-26-8

>  <ALogP> (135)
0.696

>  <Num_H_Acceptors> (135)
4

>  <Num_H_Donors> (135)
2

>  <Num_RotatableBonds> (135)
2

>  <PSA> (135)
0.418

>  <SMILES> (135)
COC1=C(N)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1874    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    3.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    3.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C7H6ClNO2

>  <MolWeight> (136)
171.58104

>  <CAT> (136)
F1067

>  <Name> (136)
4-Amino-2-chlorobenzoic acid

>  <CAS> (136)
2457-76-3

>  <ALogP> (136)
1.377

>  <Num_H_Acceptors> (136)
3

>  <Num_H_Donors> (136)
2

>  <Num_RotatableBonds> (136)
1

>  <PSA> (136)
0.386

>  <SMILES> (136)
NC1=CC(Cl)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4115    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    4.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    2.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C7H6FNO2

>  <MolWeight> (137)
155.1264432

>  <CAT> (137)
F1068

>  <Name> (137)
2-Amino-5-fluorobenzoic acid

>  <CAS> (137)
446-08-2

>  <ALogP> (137)
0.918

>  <Num_H_Acceptors> (137)
3

>  <Num_H_Donors> (137)
2

>  <Num_RotatableBonds> (137)
1

>  <PSA> (137)
0.424

>  <SMILES> (137)
NC1=CC=C(F)C=C1C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    6.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  2  0  0  0  0
 11  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  2  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C7H7NO3

>  <MolWeight> (138)
153.13538

>  <CAT> (138)
F1267

>  <Name> (138)
4-Amino-3-hydroxybenzoic acid

>  <CAS> (138)
2374-03-0

>  <ALogP> (138)
0.471

>  <Num_H_Acceptors> (138)
4

>  <Num_H_Donors> (138)
3

>  <Num_RotatableBonds> (138)
1

>  <PSA> (138)
0.542

>  <SMILES> (138)
NC1=CC=C(C=C1O)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8167    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C8H9NO2

>  <MolWeight> (139)
151.16256

>  <CAT> (139)
F1169

>  <Name> (139)
4-(Methylamino)benzoic acid

>  <CAS> (139)
10541-83-0

>  <ALogP> (139)
1.268

>  <Num_H_Acceptors> (139)
3

>  <Num_H_Donors> (139)
2

>  <Num_RotatableBonds> (139)
2

>  <PSA> (139)
0.316

>  <SMILES> (139)
CNC1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.6097    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
 10  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  2  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C7H7NO2

>  <MolWeight> (140)
137.13598

>  <CAT> (140)
F1357

>  <Name> (140)
4-AMinobenzoic acid

>  <CAS> (140)
150-13-0

>  <ALogP> (140)
0.713

>  <Num_H_Acceptors> (140)
3

>  <Num_H_Donors> (140)
2

>  <Num_RotatableBonds> (140)
1

>  <PSA> (140)
0.45

>  <SMILES> (140)
NC1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6163    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    0.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 11  2  1  0  0  0  0
  9  3  2  0  0  0  0
 13  3  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  8  6  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C9H9NO4

>  <MolWeight> (141)
195.17206

>  <CAT> (141)
F1170

>  <Name> (141)
1-Methyl 2-aminoterephthalate

>  <CAS> (141)
60728-41-8

>  <ALogP> (141)
0.568

>  <Num_H_Acceptors> (141)
5

>  <Num_H_Donors> (141)
2

>  <Num_RotatableBonds> (141)
3

>  <PSA> (141)
0.452

>  <SMILES> (141)
COC(=O)C1=C(N)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2126    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    5.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    6.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C8H9NO2

>  <MolWeight> (142)
151.16256

>  <CAT> (142)
F1069

>  <Name> (142)
2-AMino-4-Methylbenzoic acid

>  <CAS> (142)
2305-36-4

>  <ALogP> (142)
1.199

>  <Num_H_Acceptors> (142)
3

>  <Num_H_Donors> (142)
2

>  <Num_RotatableBonds> (142)
1

>  <PSA> (142)
0.395

>  <SMILES> (142)
CC1=CC=C(C(O)=O)C(N)=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6795    3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    4.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    4.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    3.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  2  0  0  0  0
  9  2  1  0  0  0  0
  7  4  1  0  0  0  0
 11  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C10H12O4

>  <MolWeight> (143)
196.19988

>  <CAT> (143)
F1171

>  <Name> (143)
2,5-Dimethoxyphenylacetic Acid

>  <CAS> (143)
1758-25-4

>  <ALogP> (143)
1.461

>  <Num_H_Acceptors> (143)
4

>  <Num_H_Donors> (143)
1

>  <Num_RotatableBonds> (143)
4

>  <PSA> (143)
0.273

>  <SMILES> (143)
COC1=CC(CC(O)=O)=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2210    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    2.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
 10  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C9H10O3

>  <MolWeight> (144)
166.1739

>  <CAT> (144)
F1070

>  <Name> (144)
3-Methoxyphenylacetic acid

>  <CAS> (144)
1798-09-0

>  <ALogP> (144)
1.478

>  <Num_H_Acceptors> (144)
3

>  <Num_H_Donors> (144)
1

>  <Num_RotatableBonds> (144)
3

>  <PSA> (144)
0.271

>  <SMILES> (144)
COC1=CC=CC(CC(O)=O)=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    4.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C10H12O4

>  <MolWeight> (145)
196.19988

>  <CAT> (145)
F1269

>  <Name> (145)
3,4-DiMethoxyphenylacetic acid

>  <CAS> (145)
93-40-3

>  <ALogP> (145)
1.461

>  <Num_H_Acceptors> (145)
4

>  <Num_H_Donors> (145)
1

>  <Num_RotatableBonds> (145)
4

>  <PSA> (145)
0.273

>  <SMILES> (145)
COC1=C(OC)C=C(CC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4131    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    4.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    3.3408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C7H5FO3

>  <MolWeight> (146)
156.1112032

>  <CAT> (146)
F1071

>  <Name> (146)
5-Fluorosalicylic acid

>  <CAS> (146)
345-16-4

>  <ALogP> (146)
1.423

>  <Num_H_Acceptors> (146)
3

>  <Num_H_Donors> (146)
2

>  <Num_RotatableBonds> (146)
1

>  <PSA> (146)
0.399

>  <SMILES> (146)
OC(=O)C1=C(O)C=CC(F)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4150    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.8045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  4  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C7H5FO3

>  <MolWeight> (147)
156.1112032

>  <CAT> (147)
F1172

>  <Name> (147)
2-Fluoro-6-hydroxybenzoic acid

>  <CAS> (147)
67531-86-6

>  <ALogP> (147)
1.423

>  <Num_H_Acceptors> (147)
3

>  <Num_H_Donors> (147)
2

>  <Num_RotatableBonds> (147)
1

>  <PSA> (147)
0.399

>  <SMILES> (147)
OC(=O)C1=C(O)C=CC=C1F

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3809    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C8H8O4

>  <MolWeight> (148)
168.14672

>  <CAT> (148)
F1072

>  <Name> (148)
5-Methoxysalicylic acid

>  <CAS> (148)
260088

>  <ALogP> (148)
1.201

>  <Num_H_Acceptors> (148)
4

>  <Num_H_Donors> (148)
2

>  <Num_RotatableBonds> (148)
2

>  <PSA> (148)
0.397

>  <SMILES> (148)
COC1=CC(C(O)=O)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8742    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    2.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  5  3  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C7H5ClO3

>  <MolWeight> (149)
172.5658

>  <CAT> (149)
F1073

>  <Name> (149)
3-Chloro-4-hydroxybenzoic acid

>  <CAS> (149)
3964-58-7

>  <ALogP> (149)
1.882

>  <Num_H_Acceptors> (149)
3

>  <Num_H_Donors> (149)
2

>  <Num_RotatableBonds> (149)
1

>  <PSA> (149)
0.362

>  <SMILES> (149)
OC(=O)C1=CC(Cl)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.2791    3.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438    1.1908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    5.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    4.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1993    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    7.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    6.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    5.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  7  1  1  0  0  0  0
  2  5  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  2  0  0  0  0
 13  2  1  0  0  0  0
  6  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  4  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C10H16O4S

>  <MolWeight> (150)
232.29664

>  <CAT> (150)
F1270

>  <Name> (150)
D-Camphorsulfonic acid

>  <CAS> (150)
3144-16-9

>  <ALogP> (150)
0.929

>  <Num_H_Acceptors> (150)
4

>  <Num_H_Donors> (150)
1

>  <Num_RotatableBonds> (150)
2

>  <PSA> (150)
0.367

>  <SMILES> (150)
[H][C@@]12CC[C@@](CS(O)(=O)=O)(C(=O)C1)C2(C)C

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3998    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  4  2  0  0  0  0
 10  8  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C8H8O4

>  <MolWeight> (151)
168.14672

>  <CAT> (151)
F1234

>  <Name> (151)
2-Hydroxy-3-methoxybenzoic acid

>  <CAS> (151)
877-22-5

>  <ALogP> (151)
1.201

>  <Num_H_Acceptors> (151)
4

>  <Num_H_Donors> (151)
2

>  <Num_RotatableBonds> (151)
2

>  <PSA> (151)
0.397

>  <SMILES> (151)
COC1=CC=CC(C(O)=O)=C1O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8782    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C8H8O3

>  <MolWeight> (152)
152.14732

>  <CAT> (152)
F1271

>  <Name> (152)
3-Hydroxy-4-methylbenzoic acid

>  <CAS> (152)
586-30-1

>  <ALogP> (152)
1.704

>  <Num_H_Acceptors> (152)
3

>  <Num_H_Donors> (152)
2

>  <Num_RotatableBonds> (152)
1

>  <PSA> (152)
0.371

>  <SMILES> (152)
CC1=C(O)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4108    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C8H8O4

>  <MolWeight> (153)
168.14672

>  <CAT> (153)
F1272

>  <Name> (153)
6-Methoxysalicylic acid

>  <CAS> (153)
3147-64-6

>  <ALogP> (153)
1.201

>  <Num_H_Acceptors> (153)
4

>  <Num_H_Donors> (153)
2

>  <Num_RotatableBonds> (153)
2

>  <PSA> (153)
0.397

>  <SMILES> (153)
COC1=CC=CC(O)=C1C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.7280    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    3.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    3.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485    3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C8H8O4

>  <MolWeight> (154)
168.14672

>  <CAT> (154)
F1351

>  <Name> (154)
Isovanillic acid

>  <CAS> (154)
645-08-9

>  <ALogP> (154)
1.201

>  <Num_H_Acceptors> (154)
4

>  <Num_H_Donors> (154)
2

>  <Num_RotatableBonds> (154)
2

>  <PSA> (154)
0.397

>  <SMILES> (154)
COC1=C(O)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.9881    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    0.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    3.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C7H6O3

>  <MolWeight> (155)
138.12074

>  <CAT> (155)
F1273

>  <Name> (155)
3-Hydroxybenzoic acid

>  <CAS> (155)
36320

>  <ALogP> (155)
1.217

>  <Num_H_Acceptors> (155)
3

>  <Num_H_Donors> (155)
2

>  <Num_RotatableBonds> (155)
1

>  <PSA> (155)
0.424

>  <SMILES> (155)
OC(=O)C1=CC(O)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4487    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    3.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 11  4  2  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C8H8O3

>  <MolWeight> (156)
152.14732

>  <CAT> (156)
F1074

>  <Name> (156)
3-Hydroxy-2-Methylbenzoic acid

>  <CAS> (156)
603-80-5

>  <ALogP> (156)
1.704

>  <Num_H_Acceptors> (156)
3

>  <Num_H_Donors> (156)
2

>  <Num_RotatableBonds> (156)
1

>  <PSA> (156)
0.371

>  <SMILES> (156)
CC1=C(C=CC=C1O)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2148    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C7H5FO3

>  <MolWeight> (157)
156.1112032

>  <CAT> (157)
F1173

>  <Name> (157)
3-Fluoro-2-hydroxybenzoic acid

>  <CAS> (157)
341-27-5

>  <ALogP> (157)
1.423

>  <Num_H_Acceptors> (157)
3

>  <Num_H_Donors> (157)
2

>  <Num_RotatableBonds> (157)
1

>  <PSA> (157)
0.399

>  <SMILES> (157)
OC(=O)C1=CC=CC(F)=C1O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8742    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    2.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C7H6O4

>  <MolWeight> (158)
154.12014

>  <CAT> (158)
F1174

>  <Name> (158)
3,4-Dihydroxybenzoic acid

>  <CAS> (158)
99-50-3

>  <ALogP> (158)
0.975

>  <Num_H_Acceptors> (158)
4

>  <Num_H_Donors> (158)
3

>  <Num_RotatableBonds> (158)
1

>  <PSA> (158)
0.522

>  <SMILES> (158)
OC(=O)C1=CC(O)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    4.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C8H8O3

>  <MolWeight> (159)
152.14732

>  <CAT> (159)
F1175

>  <Name> (159)
5-Methylsalicylic acid

>  <CAS> (159)
89-56-5

>  <ALogP> (159)
1.704

>  <Num_H_Acceptors> (159)
3

>  <Num_H_Donors> (159)
2

>  <Num_RotatableBonds> (159)
1

>  <PSA> (159)
0.371

>  <SMILES> (159)
CC1=CC(C(O)=O)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2127    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    6.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C8H6O5

>  <MolWeight> (160)
182.13024

>  <CAT> (160)
F1336

>  <Name> (160)
4-Hydroxyisophthalic acid

>  <CAS> (160)
636-46-4

>  <ALogP> (160)
0.847

>  <Num_H_Acceptors> (160)
5

>  <Num_H_Donors> (160)
3

>  <Num_RotatableBonds> (160)
2

>  <PSA> (160)
0.545

>  <SMILES> (160)
OC(=O)C1=CC=C(O)C(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2120    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    4.2025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    5.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    4.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    4.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C6H6ClNO3S

>  <MolWeight> (161)
207.63474

>  <CAT> (161)
F1176

>  <Name> (161)
4-Chloroaniline-3-sulfonic Acid

>  <CAS> (161)
88-43-7

>  <ALogP> (161)
1.08

>  <Num_H_Acceptors> (161)
4

>  <Num_H_Donors> (161)
2

>  <Num_RotatableBonds> (161)
1

>  <PSA> (161)
0.494

>  <SMILES> (161)
NC1=CC=C(Cl)C(=C1)S(O)(=O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C6H6O3S

>  <MolWeight> (162)
158.17504

>  <CAT> (162)
F1343

>  <Name> (162)
Benzenesulfonic acid

>  <CAS> (162)
36102

>  <ALogP> (162)
1.162

>  <Num_H_Acceptors> (162)
3

>  <Num_H_Donors> (162)
1

>  <Num_RotatableBonds> (162)
1

>  <PSA> (162)
0.454

>  <SMILES> (162)
OS(=O)(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8891    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947    3.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  9  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
 14  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  3  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C10H10O4

>  <MolWeight> (163)
194.184

>  <CAT> (163)
F1177

>  <Name> (163)
4-Acetylphenoxyacetic acid

>  <CAS> (163)
1878-81-5

>  <ALogP> (163)
1.035

>  <Num_H_Acceptors> (163)
4

>  <Num_H_Donors> (163)
1

>  <Num_RotatableBonds> (163)
4

>  <PSA> (163)
0.325

>  <SMILES> (163)
CC(=O)C1=CC=C(OCC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3367    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    2.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C8H6O3

>  <MolWeight> (164)
150.13144

>  <CAT> (164)
F1075

>  <Name> (164)
Phenylglyoxylic acid

>  <CAS> (164)
611-73-4

>  <ALogP> (164)
1.345

>  <Num_H_Acceptors> (164)
3

>  <Num_H_Donors> (164)
1

>  <Num_RotatableBonds> (164)
2

>  <PSA> (164)
0.368

>  <SMILES> (164)
OC(=O)C(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2906    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    3.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C9H10O3

>  <MolWeight> (165)
166.1739

>  <CAT> (165)
F1076

>  <Name> (165)
4-Methoxy-2-methylbenzoic acid

>  <CAS> (165)
6245-57-4

>  <ALogP> (165)
1.929

>  <Num_H_Acceptors> (165)
3

>  <Num_H_Donors> (165)
1

>  <Num_RotatableBonds> (165)
2

>  <PSA> (165)
0.267

>  <SMILES> (165)
COC1=CC(C)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.6980    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C7H6O3

>  <MolWeight> (166)
138.12074

>  <CAT> (166)
F1358

>  <Name> (166)
4-Hydroxybenzoic acid

>  <CAS> (166)
99-96-7

>  <ALogP> (166)
1.217

>  <Num_H_Acceptors> (166)
3

>  <Num_H_Donors> (166)
2

>  <Num_RotatableBonds> (166)
1

>  <PSA> (166)
0.424

>  <SMILES> (166)
OC(=O)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.2035    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C6H5NO2

>  <MolWeight> (167)
123.1094

>  <CAT> (167)
F1178

>  <Name> (167)
Isonicotinic acid

>  <CAS> (167)
55-22-1

>  <ALogP> (167)
0.309

>  <Num_H_Acceptors> (167)
3

>  <Num_H_Donors> (167)
1

>  <Num_RotatableBonds> (167)
1

>  <PSA> (167)
0.403

>  <SMILES> (167)
OC(=O)C1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7092    2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    4.0416    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3396    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0504    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6255    5.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 12  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C8H7NO4

>  <MolWeight> (168)
181.14548

>  <CAT> (168)
F1079

>  <Name> (168)
5-Methyl-2-nitrobenzoic acid

>  <CAS> (168)
3113-72-2

>  <ALogP> (168)
1.84

>  <Num_H_Acceptors> (168)
4

>  <Num_H_Donors> (168)
1

>  <Num_RotatableBonds> (168)
2

>  <PSA> (168)
0.458

>  <SMILES> (168)
CC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7744    2.1733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9470    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    3.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    0.9367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866    3.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 12  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 13  5  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C7H4ClNO4

>  <MolWeight> (169)
201.56396

>  <CAT> (169)
F1080

>  <Name> (169)
2-Chloro-4-nitrobenzoic acid

>  <CAS> (169)
99-60-5

>  <ALogP> (169)
2.018

>  <Num_H_Acceptors> (169)
4

>  <Num_H_Donors> (169)
1

>  <Num_RotatableBonds> (169)
2

>  <PSA> (169)
0.449

>  <SMILES> (169)
OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1172    2.0070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7980    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    0.6135    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153    1.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    4.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
  8 11  1  0  0  0  0
 13  8  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C8H7NO4

>  <MolWeight> (170)
181.14548

>  <CAT> (170)
F1081

>  <Name> (170)
5 Nitro-2-Methyl benzoic acid

>  <CAS> (170)
1975-52-6

>  <ALogP> (170)
1.84

>  <Num_H_Acceptors> (170)
4

>  <Num_H_Donors> (170)
1

>  <Num_RotatableBonds> (170)
2

>  <PSA> (170)
0.458

>  <SMILES> (170)
CC1=C(C=C(C=C1)[N+]([O-])=O)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4084    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    3.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    4.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C7H6ClNO2

>  <MolWeight> (171)
171.58104

>  <CAT> (171)
F1082

>  <Name> (171)
2-Amino-5-chlorobenzoic acid

>  <CAS> (171)
635-21-2

>  <ALogP> (171)
1.377

>  <Num_H_Acceptors> (171)
3

>  <Num_H_Donors> (171)
2

>  <Num_RotatableBonds> (171)
1

>  <PSA> (171)
0.386

>  <SMILES> (171)
NC1=C(C=C(Cl)C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2201    1.4112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4443    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  4  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C7H5NO4

>  <MolWeight> (172)
167.1189

>  <CAT> (172)
F1275

>  <Name> (172)
3-Nitrobenzoic acid

>  <CAS> (172)
121-92-6

>  <ALogP> (172)
1.354

>  <Num_H_Acceptors> (172)
4

>  <Num_H_Donors> (172)
1

>  <Num_RotatableBonds> (172)
2

>  <PSA> (172)
0.513

>  <SMILES> (172)
OC(=O)C1=CC=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2254    1.4130    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4431    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  3  1  0  0  0  0
  5  4  1  0  0  0  0
 12  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 13 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C8H7NO4

>  <MolWeight> (173)
181.14548

>  <CAT> (173)
F1083

>  <Name> (173)
2-Methyl-3-nitrobenzoic acid

>  <CAS> (173)
1975-50-4

>  <ALogP> (173)
1.84

>  <Num_H_Acceptors> (173)
4

>  <Num_H_Donors> (173)
1

>  <Num_RotatableBonds> (173)
2

>  <PSA> (173)
0.458

>  <SMILES> (173)
CC1=C(C=CC=C1C(O)=O)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7662    2.5026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1888    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    2.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3452    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1385    3.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    3.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
 13  3  1  0  0  0  0
  4  5  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C8H7NO4

>  <MolWeight> (174)
181.14548

>  <CAT> (174)
F1084

>  <Name> (174)
3-Methyl-4-nitrobenzoic acid

>  <CAS> (174)
3113-71-1

>  <ALogP> (174)
1.84

>  <Num_H_Acceptors> (174)
4

>  <Num_H_Donors> (174)
1

>  <Num_RotatableBonds> (174)
2

>  <PSA> (174)
0.458

>  <SMILES> (174)
CC1=C(C=CC(=C1)C(O)=O)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3164    1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C7H12O2

>  <MolWeight> (175)
128.16898

>  <CAT> (175)
F1179

>  <Name> (175)
Cyclopentylacetic acid

>  <CAS> (175)
1123-00-8

>  <ALogP> (175)
1.711

>  <Num_H_Acceptors> (175)
2

>  <Num_H_Donors> (175)
1

>  <Num_RotatableBonds> (175)
2

>  <PSA> (175)
0.28

>  <SMILES> (175)
OC(=O)CC1CCCC1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.7809    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.8003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    4.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6633    3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C10H11NO3

>  <MolWeight> (176)
193.19924

>  <CAT> (176)
F1085

>  <Name> (176)
N-Benzoyl-DL-alanine

>  <CAS> (176)
1205-02-3

>  <ALogP> (176)
1.003

>  <Num_H_Acceptors> (176)
3

>  <Num_H_Donors> (176)
2

>  <Num_RotatableBonds> (176)
3

>  <PSA> (176)
0.339

>  <SMILES> (176)
CC(NC(=O)C1=CC=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.7278    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    5.4014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7500    6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    7.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    5.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C10H19NO4

>  <MolWeight> (177)
217.26216

>  <CAT> (177)
F1276

>  <Name> (177)
BOC-L-Valine

>  <CAS> (177)
13734-41-3

>  <ALogP> (177)
1.757

>  <Num_H_Acceptors> (177)
4

>  <Num_H_Donors> (177)
2

>  <Num_RotatableBonds> (177)
5

>  <PSA> (177)
0.306

>  <SMILES> (177)
CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    5.9528    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    2.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 11  1  1  0  0  0  0
  6  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  8  1  0  0  0  0
  7  5  2  0  0  0  0
 10  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C9H9NO4

>  <MolWeight> (178)
195.17206

>  <CAT> (178)
F1180

>  <Name> (178)
N-(2-Carboxyphenyl)glycine

>  <CAS> (178)
612-42-0

>  <ALogP> (178)
0.75

>  <Num_H_Acceptors> (178)
5

>  <Num_H_Donors> (178)
3

>  <Num_RotatableBonds> (178)
4

>  <PSA> (178)
0.454

>  <SMILES> (178)
OC(=O)CNC1=C(C=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4702    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    6.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
 10  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C8H9NO2

>  <MolWeight> (179)
151.16256

>  <CAT> (179)
F1277

>  <Name> (179)
3-Aminophenylacetic acid

>  <CAS> (179)
14338-36-4

>  <ALogP> (179)
0.747

>  <Num_H_Acceptors> (179)
3

>  <Num_H_Donors> (179)
2

>  <Num_RotatableBonds> (179)
2

>  <PSA> (179)
0.403

>  <SMILES> (179)
NC1=CC(CC(O)=O)=CC=C1

$$$$

csChFnd80/01132309412D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5975    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    1.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    1.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051    3.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C9H17NO4

>  <MolWeight> (180)
203.23558

>  <CAT> (180)
F1086

>  <Name> (180)
N-Boc-2-aminoisobutyric acid

>  <CAS> (180)
30992-29-1

>  <ALogP> (180)
1.225

>  <Num_H_Acceptors> (180)
4

>  <Num_H_Donors> (180)
2

>  <Num_RotatableBonds> (180)
4

>  <PSA> (180)
0.324

>  <SMILES> (180)
CC(C)(C)OC(=O)NC(C)(C)C(O)=O

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.3229    1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    3.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C11H8O3

>  <MolWeight> (181)
188.17942

>  <CAT> (181)
F1087

>  <Name> (181)
1-Hydroxy-2-naphthoic acid

>  <CAS> (181)
86-48-6

>  <ALogP> (181)
2.126

>  <Num_H_Acceptors> (181)
3

>  <Num_H_Donors> (181)
2

>  <Num_RotatableBonds> (181)
1

>  <PSA> (181)
0.325

>  <SMILES> (181)
OC(=O)C1=CC=C2C=CC=CC2=C1O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4119    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    3.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    3.3392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C7H5ClO3

>  <MolWeight> (182)
172.5658

>  <CAT> (182)
F1088

>  <Name> (182)
5-Chlorosalicylic acid

>  <CAS> (182)
321-14-2

>  <ALogP> (182)
1.882

>  <Num_H_Acceptors> (182)
3

>  <Num_H_Donors> (182)
2

>  <Num_RotatableBonds> (182)
1

>  <PSA> (182)
0.362

>  <SMILES> (182)
OC(=O)C1=C(O)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5458    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    3.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    3.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C8H9NO2

>  <MolWeight> (183)
151.16256

>  <CAT> (183)
F1278

>  <Name> (183)
3-Amino-4-methylbenzoic acid

>  <CAS> (183)
2458-12-0

>  <ALogP> (183)
1.199

>  <Num_H_Acceptors> (183)
3

>  <Num_H_Donors> (183)
2

>  <Num_RotatableBonds> (183)
1

>  <PSA> (183)
0.395

>  <SMILES> (183)
CC1=C(N)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1041    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    4.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C8H9NO2

>  <MolWeight> (184)
151.16256

>  <CAT> (184)
F1089

>  <Name> (184)
2-Amino-6-methylbenzoic acid

>  <CAS> (184)
4389-50-8

>  <ALogP> (184)
1.199

>  <Num_H_Acceptors> (184)
3

>  <Num_H_Donors> (184)
2

>  <Num_RotatableBonds> (184)
1

>  <PSA> (184)
0.395

>  <SMILES> (184)
CC1=CC=CC(N)=C1C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4006    2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.2608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5734    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    3.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  2  0  0  0  0
  8 10  1  0  0  0  0
 12  8  1  0  0  0  0
  8 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C9H10O4

>  <MolWeight> (185)
182.1733

>  <CAT> (185)
F1090

>  <Name> (185)
4-Methoxymandelic acid

>  <CAS> (185)
10502-44-0

>  <ALogP> (185)
0.825

>  <Num_H_Acceptors> (185)
4

>  <Num_H_Donors> (185)
2

>  <Num_RotatableBonds> (185)
3

>  <PSA> (185)
0.362

>  <SMILES> (185)
COC1=CC=C(C=C1)C(O)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.3794    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    1.3145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6595    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    2.2801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
  8 10  2  0  0  0  0
 12  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C8H7BrO3

>  <MolWeight> (186)
231.04338

>  <CAT> (186)
F1235

>  <Name> (186)
4-Bromomandelic acid

>  <CAS> (186)
6940-50-7

>  <ALogP> (186)
1.59

>  <Num_H_Acceptors> (186)
3

>  <Num_H_Donors> (186)
2

>  <Num_RotatableBonds> (186)
2

>  <PSA> (186)
0.311

>  <SMILES> (186)
OC(C(O)=O)C1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1936    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    5.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.3373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C8H7ClO3

>  <MolWeight> (187)
186.59238

>  <CAT> (187)
F1091

>  <Name> (187)
4-Chloro-2-methoxybenzoic acid

>  <CAS> (187)
57479-70-6

>  <ALogP> (187)
2.107

>  <Num_H_Acceptors> (187)
3

>  <Num_H_Donors> (187)
1

>  <Num_RotatableBonds> (187)
2

>  <PSA> (187)
0.261

>  <SMILES> (187)
COC1=C(C=CC(Cl)=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4171    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
 12  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C8H6O4

>  <MolWeight> (188)
166.13084

>  <CAT> (188)
F1279

>  <Name> (188)
Phthalic acid

>  <CAS> (188)
88-99-3

>  <ALogP> (188)
1.089

>  <Num_H_Acceptors> (188)
4

>  <Num_H_Donors> (188)
2

>  <Num_RotatableBonds> (188)
2

>  <PSA> (188)
0.464

>  <SMILES> (188)
OC(=O)C1=C(C=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6503    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    4.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C9H10O4

>  <MolWeight> (189)
182.1733

>  <CAT> (189)
F1092

>  <Name> (189)
2,6-Dimethoxybenzoic Acid

>  <CAS> (189)
1466-76-8

>  <ALogP> (189)
1.426

>  <Num_H_Acceptors> (189)
4

>  <Num_H_Donors> (189)
1

>  <Num_RotatableBonds> (189)
3

>  <PSA> (189)
0.297

>  <SMILES> (189)
COC1=CC=CC(OC)=C1C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6685    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  5  1  0  0  0  0
 10  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C7H7NO2

>  <MolWeight> (190)
137.13598

>  <CAT> (190)
F1093

>  <Name> (190)
3-AMinobenzoic Acid

>  <CAS> (190)
36288

>  <ALogP> (190)
0.713

>  <Num_H_Acceptors> (190)
3

>  <Num_H_Donors> (190)
2

>  <Num_RotatableBonds> (190)
1

>  <PSA> (190)
0.45

>  <SMILES> (190)
NC1=CC(=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5499    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C7H6ClNO2

>  <MolWeight> (191)
171.58104

>  <CAT> (191)
F1280

>  <Name> (191)
3-Amino-4-chlorobenzoic acid

>  <CAS> (191)
2840-28-0

>  <ALogP> (191)
1.377

>  <Num_H_Acceptors> (191)
3

>  <Num_H_Donors> (191)
2

>  <Num_RotatableBonds> (191)
1

>  <PSA> (191)
0.386

>  <SMILES> (191)
NC1=C(Cl)C=CC(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2067    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    4.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C8H9NO3

>  <MolWeight> (192)
167.16196

>  <CAT> (192)
F1094

>  <Name> (192)
2-Amino-3-methoxybenzoic acid

>  <CAS> (192)
3177-80-8

>  <ALogP> (192)
0.696

>  <Num_H_Acceptors> (192)
4

>  <Num_H_Donors> (192)
2

>  <Num_RotatableBonds> (192)
2

>  <PSA> (192)
0.419

>  <SMILES> (192)
COC1=C(N)C(=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5286    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    4.1669    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
 11  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C7H6ClNO2

>  <MolWeight> (193)
171.58104

>  <CAT> (193)
F1095

>  <Name> (193)
5-Amino-2-chlorobenzoic acid

>  <CAS> (193)
89-54-3

>  <ALogP> (193)
1.377

>  <Num_H_Acceptors> (193)
3

>  <Num_H_Donors> (193)
2

>  <Num_RotatableBonds> (193)
1

>  <PSA> (193)
0.386

>  <SMILES> (193)
NC1=CC(C(O)=O)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4150    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  4  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C7H6FNO2

>  <MolWeight> (194)
155.1264432

>  <CAT> (194)
F1096

>  <Name> (194)
2-AMino-6-fluorobenzoic acid

>  <CAS> (194)
434-76-4

>  <ALogP> (194)
0.918

>  <Num_H_Acceptors> (194)
3

>  <Num_H_Donors> (194)
2

>  <Num_RotatableBonds> (194)
1

>  <PSA> (194)
0.424

>  <SMILES> (194)
NC1=CC=CC(F)=C1C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4191    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    3.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    4.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C8H9NO2

>  <MolWeight> (195)
151.16256

>  <CAT> (195)
F1281

>  <Name> (195)
2-Amino-5-Methylbenzoic acid

>  <CAS> (195)
2941-78-8

>  <ALogP> (195)
1.199

>  <Num_H_Acceptors> (195)
3

>  <Num_H_Donors> (195)
2

>  <Num_RotatableBonds> (195)
1

>  <PSA> (195)
0.395

>  <SMILES> (195)
CC1=CC(C(O)=O)=C(N)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4150    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  4  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C7H6ClNO2

>  <MolWeight> (196)
171.58104

>  <CAT> (196)
F1282

>  <Name> (196)
2-Amino-6-chlorobenzoic acid

>  <CAS> (196)
2148-56-3

>  <ALogP> (196)
1.377

>  <Num_H_Acceptors> (196)
3

>  <Num_H_Donors> (196)
2

>  <Num_RotatableBonds> (196)
1

>  <PSA> (196)
0.386

>  <SMILES> (196)
NC1=CC=CC(Cl)=C1C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1768    1.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5995    4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0898    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    6.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    6.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    4.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  2  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
 10  4  2  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
  6 11  2  0  0  0  0
 13  6  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C7H4FNO4

>  <MolWeight> (197)
185.1093632

>  <CAT> (197)
F1097

>  <Name> (197)
2-Fluoro-5-nitrobenzoic acid

>  <CAS> (197)
7304-32-7

>  <ALogP> (197)
1.559

>  <Num_H_Acceptors> (197)
4

>  <Num_H_Donors> (197)
1

>  <Num_RotatableBonds> (197)
2

>  <PSA> (197)
0.488

>  <SMILES> (197)
OC(=O)C1=CC(=CC=C1F)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4163    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    5.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    4.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    1.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    6.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C10H12O5

>  <MolWeight> (198)
212.19928

>  <CAT> (198)
F1098

>  <Name> (198)
2,4,5-Trimethoxybenzoic acid

>  <CAS> (198)
490-64-2

>  <ALogP> (198)
1.41

>  <Num_H_Acceptors> (198)
5

>  <Num_H_Donors> (198)
1

>  <Num_RotatableBonds> (198)
4

>  <PSA> (198)
0.295

>  <SMILES> (198)
COC1=CC(OC)=C(C=C1OC)C(O)=O

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4290    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608    4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    7.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C11H14O4

>  <MolWeight> (199)
210.22646

>  <CAT> (199)
F1268

>  <Name> (199)
3,4-Diethoxybenzoic acid

>  <CAS> (199)
5409-31-4

>  <ALogP> (199)
2.124

>  <Num_H_Acceptors> (199)
4

>  <Num_H_Donors> (199)
1

>  <Num_RotatableBonds> (199)
5

>  <PSA> (199)
0.255

>  <SMILES> (199)
CCOC1=C(OCC)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2149    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6216    4.9154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1971    4.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C8H7NO4

>  <MolWeight> (200)
181.14548

>  <CAT> (200)
F1099

>  <Name> (200)
4-Methyl-2-nitrobenzoic acid

>  <CAS> (200)
27329-27-7

>  <ALogP> (200)
1.84

>  <Num_H_Acceptors> (200)
4

>  <Num_H_Donors> (200)
1

>  <Num_RotatableBonds> (200)
2

>  <PSA> (200)
0.458

>  <SMILES> (200)
CC1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7784    3.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    4.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    4.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    3.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C9H10O4

>  <MolWeight> (201)
182.1733

>  <CAT> (201)
F1283

>  <Name> (201)
3,4-Dimethoxybenzoic acid

>  <CAS> (201)
34152

>  <ALogP> (201)
1.426

>  <Num_H_Acceptors> (201)
4

>  <Num_H_Donors> (201)
1

>  <Num_RotatableBonds> (201)
3

>  <PSA> (201)
0.297

>  <SMILES> (201)
COC1=C(OC)C=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C9H10O2S

>  <MolWeight> (202)
182.2395

>  <CAT> (202)
F1100

>  <Name> (202)
4-(Methylthio)phenylacetic acid

>  <CAS> (202)
16188-55-9

>  <ALogP> (202)
2.036

>  <Num_H_Acceptors> (202)
3

>  <Num_H_Donors> (202)
1

>  <Num_RotatableBonds> (202)
3

>  <PSA> (202)
0.344

>  <SMILES> (202)
CSC1=CC=C(CC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6593    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.3961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4422    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.0881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8844    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C7H3F2NO4

>  <MolWeight> (203)
203.0998264

>  <CAT> (203)
F1101

>  <Name> (203)
4,5-Difluoro-2-nitrobenzoic acid

>  <CAS> (203)
20372-63-8

>  <ALogP> (203)
1.765

>  <Num_H_Acceptors> (203)
4

>  <Num_H_Donors> (203)
1

>  <Num_RotatableBonds> (203)
2

>  <PSA> (203)
0.465

>  <SMILES> (203)
OC(=O)C1=CC(F)=C(F)C=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1654    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    3.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    3.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    2.1654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C7H6ClNO2

>  <MolWeight> (204)
171.58104

>  <CAT> (204)
F1284

>  <Name> (204)
2-Amino-4-chlorobenzoic acid

>  <CAS> (204)
89-77-0

>  <ALogP> (204)
1.377

>  <Num_H_Acceptors> (204)
3

>  <Num_H_Donors> (204)
2

>  <Num_RotatableBonds> (204)
1

>  <PSA> (204)
0.386

>  <SMILES> (204)
NC1=CC(Cl)=CC=C1C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3826    1.3907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  6  1  0  0  0  0
  7  2  2  0  0  0  0
 12  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C8H8O4S

>  <MolWeight> (205)
200.21172

>  <CAT> (205)
F1102

>  <Name> (205)
4-(Methylsulfonyl)benzoic Acid

>  <CAS> (205)
4052-30-6

>  <ALogP> (205)
0.985

>  <Num_H_Acceptors> (205)
4

>  <Num_H_Donors> (205)
1

>  <Num_RotatableBonds> (205)
2

>  <PSA> (205)
0.436

>  <SMILES> (205)
CS(=O)(=O)C1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4376    2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    4.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    2.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    4.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  4  2  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C9H10O4

>  <MolWeight> (206)
182.1733

>  <CAT> (206)
F1285

>  <Name> (206)
2,3-Dimethoxybenzoic acid

>  <CAS> (206)
1521-38-6

>  <ALogP> (206)
1.426

>  <Num_H_Acceptors> (206)
4

>  <Num_H_Donors> (206)
1

>  <Num_RotatableBonds> (206)
3

>  <PSA> (206)
0.297

>  <SMILES> (206)
COC1=CC=CC(C(O)=O)=C1OC

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1402    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    3.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C6H7NO3

>  <MolWeight> (207)
141.12468

>  <CAT> (207)
F1265

>  <Name> (207)
3,5-Dimethylisoxazole-4-carboxylic Acid

>  <CAS> (207)
2510-36-3

>  <ALogP> (207)
0.341

>  <Num_H_Acceptors> (207)
3

>  <Num_H_Donors> (207)
1

>  <Num_RotatableBonds> (207)
1

>  <PSA> (207)
0.429

>  <SMILES> (207)
CC1=C(C(O)=O)C(C)=NO1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3420    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    4.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    4.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  6  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C10H7NO2

>  <MolWeight> (208)
173.16808

>  <CAT> (208)
F1103

>  <Name> (208)
Isoquinoline-1-carboxylic acid

>  <CAS> (208)
486-73-7

>  <ALogP> (208)
1.646

>  <Num_H_Acceptors> (208)
3

>  <Num_H_Donors> (208)
1

>  <Num_RotatableBonds> (208)
1

>  <PSA> (208)
0.303

>  <SMILES> (208)
OC(=O)C1=C2C=CC=CC2=CC=N1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894    2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C9H6O3

>  <MolWeight> (209)
162.14214

>  <CAT> (209)
F1286

>  <Name> (209)
Benzofuran-2-carboxylic Acid

>  <CAS> (209)
496-41-3

>  <ALogP> (209)
2.054

>  <Num_H_Acceptors> (209)
2

>  <Num_H_Donors> (209)
1

>  <Num_RotatableBonds> (209)
1

>  <PSA> (209)
0.333

>  <SMILES> (209)
OC(=O)C1=CC2=CC=CC=C2O1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3037    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    0.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C5H6N2O2

>  <MolWeight> (210)
126.11334

>  <CAT> (210)
F1104

>  <Name> (210)
1-methylimidazole-5-carboxylic acid

>  <CAS> (210)
41806-40-0

>  <ALogP> (210)
-0.156

>  <Num_H_Acceptors> (210)
3

>  <Num_H_Donors> (210)
1

>  <Num_RotatableBonds> (210)
1

>  <PSA> (210)
0.411

>  <SMILES> (210)
CN1C=NC=C1C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5052    2.1430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    3.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C7H6O3S

>  <MolWeight> (211)
170.18574

>  <CAT> (211)
F1105

>  <Name> (211)
5-Acetylthiophene-2-carboxylic acid

>  <CAS> (211)
4066-41-5

>  <ALogP> (211)
1.444

>  <Num_H_Acceptors> (211)
3

>  <Num_H_Donors> (211)
1

>  <Num_RotatableBonds> (211)
2

>  <PSA> (211)
0.503

>  <SMILES> (211)
CC(=O)C1=CC=C(S1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.1673    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    2.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
 11  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C10H9NO2

>  <MolWeight> (212)
175.18396

>  <CAT> (212)
F1106

>  <Name> (212)
1-Methylindole-2-carboxylic acid

>  <CAS> (212)
16136-58-6

>  <ALogP> (212)
2.25

>  <Num_H_Acceptors> (212)
2

>  <Num_H_Donors> (212)
1

>  <Num_RotatableBonds> (212)
1

>  <PSA> (212)
0.244

>  <SMILES> (212)
CN1C(=CC2=C1C=CC=C2)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4130    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    5.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C7H5NO4

>  <MolWeight> (213)
167.1189

>  <CAT> (213)
F1359

>  <Name> (213)
Quinolinic acid

>  <CAS> (213)
89-00-9

>  <ALogP> (213)
0.367

>  <Num_H_Acceptors> (213)
5

>  <Num_H_Donors> (213)
2

>  <Num_RotatableBonds> (213)
2

>  <PSA> (213)
0.539

>  <SMILES> (213)
OC(=O)C1=CC=CN=C1C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1559    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    3.7271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C6H4ClNO2

>  <MolWeight> (214)
157.55446

>  <CAT> (214)
F1107

>  <Name> (214)
2-Chloronicotinic acid

>  <CAS> (214)
2942-59-8

>  <ALogP> (214)
1.182

>  <Num_H_Acceptors> (214)
3

>  <Num_H_Donors> (214)
1

>  <Num_RotatableBonds> (214)
1

>  <PSA> (214)
0.341

>  <SMILES> (214)
OC(=O)C1=CC=CN=C1Cl

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    4.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    2.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  6  4  2  0  0  0  0
 10  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C7H6ClNO2

>  <MolWeight> (215)
171.58104

>  <CAT> (215)
F1108

>  <Name> (215)
2-Chloro-6-methylnicotinic acid

>  <CAS> (215)
30529-70-5

>  <ALogP> (215)
1.465

>  <Num_H_Acceptors> (215)
3

>  <Num_H_Donors> (215)
1

>  <Num_RotatableBonds> (215)
1

>  <PSA> (215)
0.302

>  <SMILES> (215)
CC1=NC(Cl)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.6828    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    2.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C14H15N

>  <MolWeight> (216)
197.2756

>  <CAT> (216)
F1288

>  <Name> (216)
Dibenzylamine

>  <CAS> (216)
103-49-1

>  <ALogP> (216)
2.951

>  <Num_H_Acceptors> (216)
1

>  <Num_H_Donors> (216)
1

>  <Num_RotatableBonds> (216)
4

>  <PSA> (216)
0.059

>  <SMILES> (216)
C(NCC1=CC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3365    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    3.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  5  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C5H8N4

>  <MolWeight> (217)
124.14382

>  <CAT> (217)
F1347

>  <Name> (217)
3-Amino-5,6-dimethyl-1,2,4-triazine

>  <CAS> (217)
17584-12-2

>  <ALogP> (217)
-0.077

>  <Num_H_Acceptors> (217)
4

>  <Num_H_Donors> (217)
1

>  <Num_RotatableBonds> (217)
0

>  <PSA> (217)
0.456

>  <SMILES> (217)
CC1=C(C)N=C(N)N=N1

$$$$

csChFnd80/01132309412D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6045    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    1.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    5.5716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    4.1892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    2.6727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  7  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C7H7Cl2F3N2

>  <MolWeight> (218)
247.0450896

>  <CAT> (218)
F1337

>  <Name> (218)
(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)methanamine hydrochloride

>  <CAS> (218)
326476-49-7

>  <ALogP> (218)
1.989

>  <Num_H_Acceptors> (218)
2

>  <Num_H_Donors> (218)
1

>  <Num_RotatableBonds> (218)
2

>  <PSA> (218)
0.172

>  <SMILES> (218)
Cl.NCC1=NC=C(C=C1Cl)C(F)(F)F

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.6546    2.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  4  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C7H10N2

>  <MolWeight> (219)
122.1677

>  <CAT> (219)
F1181

>  <Name> (219)
2-PyridylethylaMine

>  <CAS> (219)
2706-56-1

>  <ALogP> (219)
0.248

>  <Num_H_Acceptors> (219)
2

>  <Num_H_Donors> (219)
1

>  <Num_RotatableBonds> (219)
2

>  <PSA> (219)
0.282

>  <SMILES> (219)
NCCC1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6284    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C13H13N

>  <MolWeight> (220)
183.24902

>  <CAT> (220)
F1289

>  <Name> (220)
Aminodiphenylmethane

>  <CAS> (220)
91-00-9

>  <ALogP> (220)
2.548

>  <Num_H_Acceptors> (220)
1

>  <Num_H_Donors> (220)
1

>  <Num_RotatableBonds> (220)
2

>  <PSA> (220)
0.138

>  <SMILES> (220)
NC(C1=CC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.7519    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    2.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    3.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.2532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.4826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  4 10  1  0  0  0  0
  4  9  2  0  0  0  0
 14  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C8H7F3N2O

>  <MolWeight> (221)
204.1491896

>  <CAT> (221)
F1254

>  <Name> (221)
4-(Trifluoromethyl)benzhydrazide

>  <CAS> (221)
339-59-3

>  <ALogP> (221)
1.282

>  <Num_H_Acceptors> (221)
2

>  <Num_H_Donors> (221)
2

>  <Num_RotatableBonds> (221)
2

>  <PSA> (221)
0.305

>  <SMILES> (221)
NNC(=O)C1=CC=C(C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.2489    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.3994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C7H8N2O

>  <MolWeight> (222)
136.15122

>  <CAT> (222)
F1290

>  <Name> (222)
Benzoyl hydrazine

>  <CAS> (222)
613-94-5

>  <ALogP> (222)
0.34

>  <Num_H_Acceptors> (222)
2

>  <Num_H_Donors> (222)
2

>  <Num_RotatableBonds> (222)
1

>  <PSA> (222)
0.392

>  <SMILES> (222)
NNC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4074    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    0.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C8H10N2O

>  <MolWeight> (223)
150.1778

>  <CAT> (223)
F1109

>  <Name> (223)
Phenylacetic hydrazide

>  <CAS> (223)
937-39-3

>  <ALogP> (223)
0.375

>  <Num_H_Acceptors> (223)
2

>  <Num_H_Donors> (223)
2

>  <Num_RotatableBonds> (223)
2

>  <PSA> (223)
0.351

>  <SMILES> (223)
NNC(=O)CC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2246    1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    1.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 11  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C7H7FN2O

>  <MolWeight> (224)
154.1416832

>  <CAT> (224)
F1182

>  <Name> (224)
4-Fluorobenzhydrazide

>  <CAS> (224)
456-06-4

>  <ALogP> (224)
0.545

>  <Num_H_Acceptors> (224)
2

>  <Num_H_Donors> (224)
2

>  <Num_RotatableBonds> (224)
1

>  <PSA> (224)
0.37

>  <SMILES> (224)
NNC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.2765    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    2.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  6  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C5H6N2OS

>  <MolWeight> (225)
142.17894

>  <CAT> (225)
F1291

>  <Name> (225)
2-Thiophenecarboxylic acid hydrazide

>  <CAS> (225)
2361-27-5

>  <ALogP> (225)
0.293

>  <Num_H_Acceptors> (225)
2

>  <Num_H_Donors> (225)
2

>  <Num_RotatableBonds> (225)
1

>  <PSA> (225)
0.604

>  <SMILES> (225)
NNC(=O)C1=CC=CS1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1909    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    2.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728    0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    2.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
  4 10  1  0  0  0  0
  9  4  2  0  0  0  0
 11  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C11H16N2O

>  <MolWeight> (226)
192.25754

>  <CAT> (226)
F1110

>  <Name> (226)
4-tert-Butylbenzhydrazide

>  <CAS> (226)
43100-38-5

>  <ALogP> (226)
1.74

>  <Num_H_Acceptors> (226)
2

>  <Num_H_Donors> (226)
2

>  <Num_RotatableBonds> (226)
2

>  <PSA> (226)
0.254

>  <SMILES> (226)
CC(C)(C)C1=CC=C(C=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.1948    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    4.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    5.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  2  8  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 10  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C10H14N2O3

>  <MolWeight> (227)
210.22976

>  <CAT> (227)
F1236

>  <Name> (227)
3,4-Dimethoxyphenylacetic acid hydrazide

>  <CAS> (227)
60075-23-2

>  <ALogP> (227)
0.342

>  <Num_H_Acceptors> (227)
4

>  <Num_H_Donors> (227)
2

>  <Num_RotatableBonds> (227)
4

>  <PSA> (227)
0.331

>  <SMILES> (227)
COC1=C(OC)C=C(CC(=O)NN)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1045    1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    2.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  2  0  0  0  0
  8 10  2  0  0  0  0
 11  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C8H10N2O2

>  <MolWeight> (228)
166.1772

>  <CAT> (228)
F1111

>  <Name> (228)
4-Methoxybenzhydrazide

>  <CAS> (228)
3290-99-1

>  <ALogP> (228)
0.323

>  <Num_H_Acceptors> (228)
3

>  <Num_H_Donors> (228)
2

>  <Num_RotatableBonds> (228)
2

>  <PSA> (228)
0.372

>  <SMILES> (228)
COC1=CC=C(C=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6783    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    0.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    2.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    4.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C8H10N2O2

>  <MolWeight> (229)
166.1772

>  <CAT> (229)
F1237

>  <Name> (229)
2-Methoxybenzhydrazide

>  <CAS> (229)
7466-54-8

>  <ALogP> (229)
0.323

>  <Num_H_Acceptors> (229)
3

>  <Num_H_Donors> (229)
2

>  <Num_RotatableBonds> (229)
2

>  <PSA> (229)
0.372

>  <SMILES> (229)
COC1=C(C=CC=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0994    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    6.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    4.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  5  2  1  0  0  0  0
 14  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  4  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C9H11ClN2O2

>  <MolWeight> (230)
214.64884

>  <CAT> (230)
F1238

>  <Name> (230)
2-(4-Chloro-2-methylphenoxy)acetic acid hydrazide

>  <CAS> (230)
32022-38-1

>  <ALogP> (230)
1.326

>  <Num_H_Acceptors> (230)
3

>  <Num_H_Donors> (230)
2

>  <Num_RotatableBonds> (230)
3

>  <PSA> (230)
0.303

>  <SMILES> (230)
CC1=C(OCC(=O)NN)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6586    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    0.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    3.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C7H7ClN2O

>  <MolWeight> (231)
170.59628

>  <CAT> (231)
F1183

>  <Name> (231)
2-Chlorobenzoic hydrazide

>  <CAS> (231)
1429681

>  <ALogP> (231)
1.004

>  <Num_H_Acceptors> (231)
2

>  <Num_H_Donors> (231)
2

>  <Num_RotatableBonds> (231)
1

>  <PSA> (231)
0.337

>  <SMILES> (231)
NNC(=O)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.2765    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    2.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C5H6N2O2

>  <MolWeight> (232)
126.11334

>  <CAT> (232)
F1112

>  <Name> (232)
2-Furoic hydrazide

>  <CAS> (232)
3326-71-4

>  <ALogP> (232)
-0.265

>  <Num_H_Acceptors> (232)
2

>  <Num_H_Donors> (232)
2

>  <Num_RotatableBonds> (232)
1

>  <PSA> (232)
0.53

>  <SMILES> (232)
NNC(=O)C1=CC=CO1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4366    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C7H9NO

>  <MolWeight> (233)
123.15246

>  <CAT> (233)
F1292

>  <Name> (233)
m-Anisidine

>  <CAS> (233)
536-90-3

>  <ALogP> (233)
1.067

>  <Num_H_Acceptors> (233)
2

>  <Num_H_Donors> (233)
1

>  <Num_RotatableBonds> (233)
1

>  <PSA> (233)
0.261

>  <SMILES> (233)
COC1=CC=CC(N)=C1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.0821    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    3.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C13H11NO

>  <MolWeight> (234)
197.23254

>  <CAT> (234)
F1113

>  <Name> (234)
4-Aminobenzophenone

>  <CAS> (234)
1137-41-3

>  <ALogP> (234)
2.487

>  <Num_H_Acceptors> (234)
2

>  <Num_H_Donors> (234)
1

>  <Num_RotatableBonds> (234)
2

>  <PSA> (234)
0.219

>  <SMILES> (234)
NC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3806    3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.1412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    4.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C8H8F3NO

>  <MolWeight> (235)
191.1504296

>  <CAT> (235)
F1114

>  <Name> (235)
3-Methoxy-5-(trifluoroMethyl)aniline

>  <CAS> (235)
349-55-3

>  <ALogP> (235)
2.009

>  <Num_H_Acceptors> (235)
2

>  <Num_H_Donors> (235)
1

>  <Num_RotatableBonds> (235)
2

>  <PSA> (235)
0.201

>  <SMILES> (235)
COC1=CC(=CC(N)=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3992    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C7H9NO

>  <MolWeight> (236)
123.15246

>  <CAT> (236)
F1293

>  <Name> (236)
p-Anisidine

>  <CAS> (236)
104-94-9

>  <ALogP> (236)
1.067

>  <Num_H_Acceptors> (236)
2

>  <Num_H_Donors> (236)
1

>  <Num_RotatableBonds> (236)
1

>  <PSA> (236)
0.261

>  <SMILES> (236)
COC1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.0604    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    2.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.8328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.7353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    4.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C7H6F3NO

>  <MolWeight> (237)
177.1238496

>  <CAT> (237)
F1294

>  <Name> (237)
2-(Trifluoromethoxy)aniline

>  <CAS> (237)
1535-75-7

>  <ALogP> (237)
3.203

>  <Num_H_Acceptors> (237)
2

>  <Num_H_Donors> (237)
1

>  <Num_RotatableBonds> (237)
2

>  <PSA> (237)
0.229

>  <SMILES> (237)
NC1=C(OC(F)(F)F)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.4566    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    0.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
  9  5  1  0  0  0  0
  8  7  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C8H9NO3

>  <MolWeight> (238)
167.16196

>  <CAT> (238)
F1184

>  <Name> (238)
Methyl 4-amino-3-hydroxybenzoate

>  <CAS> (238)
63435-16-5

>  <ALogP> (238)
0.696

>  <Num_H_Acceptors> (238)
4

>  <Num_H_Donors> (238)
2

>  <Num_RotatableBonds> (238)
2

>  <PSA> (238)
0.418

>  <SMILES> (238)
COC(=O)C1=CC(O)=C(N)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6362    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.8883    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6362    3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    4.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5750    1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    4.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    6.0945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C6H3F3N2O2

>  <MolWeight> (239)
192.0954296

>  <CAT> (239)
F1185

>  <Name> (239)
2,3,4-Trifluoro-6-nitroaniline

>  <CAS> (239)
148416-38-0

>  <ALogP> (239)
1.594

>  <Num_H_Acceptors> (239)
3

>  <Num_H_Donors> (239)
1

>  <Num_RotatableBonds> (239)
1

>  <PSA> (239)
0.43

>  <SMILES> (239)
NC1=C(F)C(F)=C(F)C=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C6H5ClN2O2

>  <MolWeight> (240)
172.5691

>  <CAT> (240)
F1295

>  <Name> (240)
2-Chloro-5-nitroaniline

>  <CAS> (240)
6283-25-6

>  <ALogP> (240)
1.642

>  <Num_H_Acceptors> (240)
3

>  <Num_H_Donors> (240)
1

>  <Num_RotatableBonds> (240)
1

>  <PSA> (240)
0.435

>  <SMILES> (240)
NC1=C(Cl)C=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1836    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    2.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C8H11NO2

>  <MolWeight> (241)
153.17844

>  <CAT> (241)
F1296

>  <Name> (241)
3,5-DiMethoxyaniline

>  <CAS> (241)
10272-07-8

>  <ALogP> (241)
1.05

>  <Num_H_Acceptors> (241)
3

>  <Num_H_Donors> (241)
1

>  <Num_RotatableBonds> (241)
2

>  <PSA> (241)
0.265

>  <SMILES> (241)
COC1=CC(OC)=CC(N)=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2118    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C4H5N3

>  <MolWeight> (242)
95.1026

>  <CAT> (242)
F1297

>  <Name> (242)
2-Aminopyrimidine

>  <CAS> (242)
109-12-6

>  <ALogP> (242)
-0.175

>  <Num_H_Acceptors> (242)
3

>  <Num_H_Donors> (242)
1

>  <Num_RotatableBonds> (242)
0

>  <PSA> (242)
0.492

>  <SMILES> (242)
NC1=NC=CC=N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4287    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    3.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    2.3876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C8H10ClNO2

>  <MolWeight> (243)
187.6235

>  <CAT> (243)
F1216

>  <Name> (243)
5-Chloro-2,4-dimethoxyaniline

>  <CAS> (243)
97-50-7

>  <ALogP> (243)
1.714

>  <Num_H_Acceptors> (243)
3

>  <Num_H_Donors> (243)
1

>  <Num_RotatableBonds> (243)
2

>  <PSA> (243)
0.233

>  <SMILES> (243)
COC1=CC(OC)=C(Cl)C=C1N

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6441    1.3909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4281    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.0163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8399    2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    5.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C6H6N2O3

>  <MolWeight> (244)
154.12344

>  <CAT> (244)
F1298

>  <Name> (244)
4-Amino-3-nitrophenol

>  <CAS> (244)
610-81-1

>  <ALogP> (244)
0.735

>  <Num_H_Acceptors> (244)
4

>  <Num_H_Donors> (244)
2

>  <Num_RotatableBonds> (244)
1

>  <PSA> (244)
0.593

>  <SMILES> (244)
NC1=CC=C(O)C=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8142    1.3999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5283    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    2.2180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    4.1793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
 11  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C6H5ClN2O2

>  <MolWeight> (245)
172.5691

>  <CAT> (245)
F1344

>  <Name> (245)
4-Chloro-3-nitroaniline

>  <CAS> (245)
635-22-3

>  <ALogP> (245)
1.642

>  <Num_H_Acceptors> (245)
3

>  <Num_H_Donors> (245)
1

>  <Num_RotatableBonds> (245)
1

>  <PSA> (245)
0.435

>  <SMILES> (245)
NC1=CC(=C(Cl)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6798    1.3515    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3159    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6660    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C6H6N2O2

>  <MolWeight> (246)
138.12404

>  <CAT> (246)
F1115

>  <Name> (246)
3-Nitroaniline

>  <CAS> (246)
36405

>  <ALogP> (246)
0.977

>  <Num_H_Acceptors> (246)
3

>  <Num_H_Donors> (246)
1

>  <Num_RotatableBonds> (246)
1

>  <PSA> (246)
0.506

>  <SMILES> (246)
NC1=CC(=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.7998    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    1.8408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.4059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
 11  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 12  8  2  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C7H6F3NO

>  <MolWeight> (247)
177.1238496

>  <CAT> (247)
F1116

>  <Name> (247)
3-(Trifluoromethoxy)aniline

>  <CAS> (247)
1535-73-5

>  <ALogP> (247)
3.203

>  <Num_H_Acceptors> (247)
2

>  <Num_H_Donors> (247)
1

>  <Num_RotatableBonds> (247)
2

>  <PSA> (247)
0.228

>  <SMILES> (247)
NC1=CC=CC(OC(F)(F)F)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6466    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    3.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C8H9NO2

>  <MolWeight> (248)
151.16256

>  <CAT> (248)
F1299

>  <Name> (248)
Methyl anthranilate

>  <CAS> (248)
134-20-3

>  <ALogP> (248)
0.938

>  <Num_H_Acceptors> (248)
3

>  <Num_H_Donors> (248)
1

>  <Num_RotatableBonds> (248)
2

>  <PSA> (248)
0.327

>  <SMILES> (248)
COC(=O)C1=C(N)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.1033    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2972    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    5.0386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C7H9Cl2NO

>  <MolWeight> (249)
194.05846

>  <CAT> (249)
F1187

>  <Name> (249)
6-Chloro-m-anisidine hydrochloride

>  <CAS> (249)
85006-21-9

>  <ALogP> (249)
2.113

>  <Num_H_Acceptors> (249)
2

>  <Num_H_Donors> (249)
1

>  <Num_RotatableBonds> (249)
1

>  <PSA> (249)
0.177

>  <SMILES> (249)
Cl.COC1=CC=C(Cl)C(N)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3827    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    3.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C8H11NO

>  <MolWeight> (250)
137.17904

>  <CAT> (250)
F1117

>  <Name> (250)
2-Methoxy-5-methylaniline

>  <CAS> (250)
120-71-8

>  <ALogP> (250)
1.553

>  <Num_H_Acceptors> (250)
2

>  <Num_H_Donors> (250)
1

>  <Num_RotatableBonds> (250)
1

>  <PSA> (250)
0.228

>  <SMILES> (250)
COC1=CC=C(C)C=C1N

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C7H8N2O2

>  <MolWeight> (251)
152.15062

>  <CAT> (251)
F1118

>  <Name> (251)
4-Methyl-3-nitroaniline

>  <CAS> (251)
119-32-4

>  <ALogP> (251)
1.464

>  <Num_H_Acceptors> (251)
3

>  <Num_H_Donors> (251)
1

>  <Num_RotatableBonds> (251)
1

>  <PSA> (251)
0.445

>  <SMILES> (251)
CC1=C(C=C(N)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.7563    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    2.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    3.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    4.8500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C8H14Cl2N2

>  <MolWeight> (252)
209.11616

>  <CAT> (252)
F1239

>  <Name> (252)
N,N-Dimethyl-1,3-phenylenediamine dihydrochloride

>  <CAS> (252)
3575-32-4

>  <ALogP> (252)
2.009

>  <Num_H_Acceptors> (252)
2

>  <Num_H_Donors> (252)
1

>  <Num_RotatableBonds> (252)
1

>  <PSA> (252)
0.122

>  <SMILES> (252)
Cl.Cl.CN(C)C1=CC(N)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.1813    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  8  2  0  0  0  0
  4  2  1  0  0  0  0
  2  7  1  0  0  0  0
  9  3  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C7H8ClN

>  <MolWeight> (253)
141.59812

>  <CAT> (253)
F1119

>  <Name> (253)
4-Chloro-N-methylaniline

>  <CAS> (253)
932-96-7

>  <ALogP> (253)
2.303

>  <Num_H_Acceptors> (253)
1

>  <Num_H_Donors> (253)
1

>  <Num_RotatableBonds> (253)
1

>  <PSA> (253)
0.085

>  <SMILES> (253)
CNC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4216    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.8150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.8040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2117    4.2096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C6H4F2N2O2

>  <MolWeight> (254)
174.1049664

>  <CAT> (254)
F1188

>  <Name> (254)
2,3-Difluoro-6-nitroaniline

>  <CAS> (254)
211693-73-1

>  <ALogP> (254)
1.388

>  <Num_H_Acceptors> (254)
3

>  <Num_H_Donors> (254)
1

>  <Num_RotatableBonds> (254)
1

>  <PSA> (254)
0.452

>  <SMILES> (254)
NC1=C(F)C(F)=CC=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C7H8N2O2

>  <MolWeight> (255)
152.15062

>  <CAT> (255)
F1189

>  <Name> (255)
2-Methyl-3-nitroaniline

>  <CAS> (255)
603-83-8

>  <ALogP> (255)
1.464

>  <Num_H_Acceptors> (255)
3

>  <Num_H_Donors> (255)
1

>  <Num_RotatableBonds> (255)
1

>  <PSA> (255)
0.445

>  <SMILES> (255)
CC1=C(N)C=CC=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3847    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    3.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C7H8ClNO

>  <MolWeight> (256)
157.59752

>  <CAT> (256)
F1186

>  <Name> (256)
5-Chloro-2-methoxyaniline

>  <CAS> (256)
34762

>  <ALogP> (256)
1.731

>  <Num_H_Acceptors> (256)
2

>  <Num_H_Donors> (256)
1

>  <Num_RotatableBonds> (256)
1

>  <PSA> (256)
0.223

>  <SMILES> (256)
COC1=CC=C(Cl)C=C1N

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.7428    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    3.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    4.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C9H11NO2

>  <MolWeight> (257)
165.18914

>  <CAT> (257)
F1301

>  <Name> (257)
Ethyl 2-aminobenzoate

>  <CAS> (257)
87-25-2

>  <ALogP> (257)
1.287

>  <Num_H_Acceptors> (257)
3

>  <Num_H_Donors> (257)
1

>  <Num_RotatableBonds> (257)
3

>  <PSA> (257)
0.298

>  <SMILES> (257)
CCOC(=O)C1=C(N)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6816    2.0807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3284    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    3.4260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6774    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
 11  6  1  0  0  0  0
 10  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C7H8N2O2

>  <MolWeight> (258)
152.15062

>  <CAT> (258)
F1121

>  <Name> (258)
2-Methyl-6-nitroaniline

>  <CAS> (258)
570-24-1

>  <ALogP> (258)
1.464

>  <Num_H_Acceptors> (258)
3

>  <Num_H_Donors> (258)
1

>  <Num_RotatableBonds> (258)
1

>  <PSA> (258)
0.445

>  <SMILES> (258)
CC1=C(N)C(=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5499    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C7H7NO3

>  <MolWeight> (259)
153.13538

>  <CAT> (259)
F1190

>  <Name> (259)
3-Amino-4-hydroxybenzoic acid

>  <CAS> (259)
1571-72-8

>  <ALogP> (259)
0.471

>  <Num_H_Acceptors> (259)
4

>  <Num_H_Donors> (259)
3

>  <Num_RotatableBonds> (259)
1

>  <PSA> (259)
0.542

>  <SMILES> (259)
NC1=C(O)C=CC(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5462    1.7891    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1597    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    0.4960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4246    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    3.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  9  1  0  0  0  0
 11  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C6H5ClN2O2

>  <MolWeight> (260)
172.5691

>  <CAT> (260)
F1122

>  <Name> (260)
2-Chloro-4-nitroaniline

>  <CAS> (260)
121-87-9

>  <ALogP> (260)
1.642

>  <Num_H_Acceptors> (260)
3

>  <Num_H_Donors> (260)
1

>  <Num_RotatableBonds> (260)
1

>  <PSA> (260)
0.435

>  <SMILES> (260)
NC1=C(Cl)C=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3992    1.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    2.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    3.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C6H7NO3S

>  <MolWeight> (261)
173.18968

>  <CAT> (261)
F1123

>  <Name> (261)
Aniline-2-sulfonic acid

>  <CAS> (261)
88-21-1

>  <ALogP> (261)
0.416

>  <Num_H_Acceptors> (261)
4

>  <Num_H_Donors> (261)
2

>  <Num_RotatableBonds> (261)
1

>  <PSA> (261)
0.568

>  <SMILES> (261)
NC1=C(C=CC=C1)S(O)(=O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6949    1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C6H14N2O

>  <MolWeight> (262)
130.18816

>  <CAT> (262)
F1124

>  <Name> (262)
N-(2-Aminoethyl)morpholine

>  <CAS> (262)
50465

>  <ALogP> (262)
-0.822

>  <Num_H_Acceptors> (262)
3

>  <Num_H_Donors> (262)
1

>  <Num_RotatableBonds> (262)
2

>  <PSA> (262)
0.26

>  <SMILES> (262)
NCCN1CCOCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    7.0692    0.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    0.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C6H11N3

>  <MolWeight> (263)
125.17164

>  <CAT> (263)
F1191

>  <Name> (263)
1-(3-Aminopropyl)imidazole

>  <CAS> (263)
5036-48-6

>  <ALogP> (263)
-0.844

>  <Num_H_Acceptors> (263)
2

>  <Num_H_Donors> (263)
1

>  <Num_RotatableBonds> (263)
3

>  <PSA> (263)
0.304

>  <SMILES> (263)
NCCCN1C=CN=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3502    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    3.3235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6921    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
 11  3  1  0  0  0  0
 10  4  1  0  0  0  0
  9  4  2  0  0  0  0
  8  6  2  0  0  0  0
 12  7  2  0  0  0  0
  9  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C12H13N

>  <MolWeight> (264)
171.23832

>  <CAT> (264)
F1192

>  <Name> (264)
1-(1-Naphthyl)ethylamine

>  <CAS> (264)
42882-31-5

>  <ALogP> (264)
2.221

>  <Num_H_Acceptors> (264)
1

>  <Num_H_Donors> (264)
1

>  <Num_RotatableBonds> (264)
1

>  <PSA> (264)
0.145

>  <SMILES> (264)
CC(N)C1=C2C=CC=CC2=CC=C1

$$$$

csChFnd80/01132309412D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.1045    2.4304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7999    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    3.8041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2140    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    5.2023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
  7 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C7H9ClN2O2

>  <MolWeight> (265)
188.61156

>  <CAT> (265)
F1125

>  <Name> (265)
3-NitrobenzylaMine hydrochloride

>  <CAS> (265)
26177-43-5

>  <ALogP> (265)
1.212

>  <Num_H_Acceptors> (265)
3

>  <Num_H_Donors> (265)
1

>  <Num_RotatableBonds> (265)
2

>  <PSA> (265)
0.358

>  <SMILES> (265)
Cl.NCC1=CC=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2121    5.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    8.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    6.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8  4  2  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  0  0  0  0
 11  6  1  0  0  0  0
  6  7  2  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C10H14N2O

>  <MolWeight> (266)
178.23096

>  <CAT> (266)
F1126

>  <Name> (266)
1-(4-Hydroxyphenyl)piperazine

>  <CAS> (266)
56621-48-8

>  <ALogP> (266)
1.171

>  <Num_H_Acceptors> (266)
3

>  <Num_H_Donors> (266)
2

>  <Num_RotatableBonds> (266)
1

>  <PSA> (266)
0.199

>  <SMILES> (266)
OC1=CC=C(C=C1)N1CCNCC1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3923    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    1.0880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    3.8239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    2.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
 11  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5 10  1  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C8H8F3NO

>  <MolWeight> (267)
191.1504296

>  <CAT> (267)
F1128

>  <Name> (267)
2-Methoxy-5-(trifluoromethyl)aniline

>  <CAS> (267)
349-65-5

>  <ALogP> (267)
2.009

>  <Num_H_Acceptors> (267)
2

>  <Num_H_Donors> (267)
1

>  <Num_RotatableBonds> (267)
2

>  <PSA> (267)
0.201

>  <SMILES> (267)
COC1=C(N)C=C(C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3987    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    2.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C7H8ClNO

>  <MolWeight> (268)
157.59752

>  <CAT> (268)
F1193

>  <Name> (268)
3-Chloro-p-anisidine

>  <CAS> (268)
5345-54-0

>  <ALogP> (268)
1.731

>  <Num_H_Acceptors> (268)
2

>  <Num_H_Donors> (268)
1

>  <Num_RotatableBonds> (268)
1

>  <PSA> (268)
0.223

>  <SMILES> (268)
COC1=C(Cl)C=C(N)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2259    1.4052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4438    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2259    0.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    1.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C7H8N2O3

>  <MolWeight> (269)
168.15002

>  <CAT> (269)
F1304

>  <Name> (269)
2-Methoxy-4-nitroaniline

>  <CAS> (269)
97-52-9

>  <ALogP> (269)
0.961

>  <Num_H_Acceptors> (269)
4

>  <Num_H_Donors> (269)
1

>  <Num_RotatableBonds> (269)
2

>  <PSA> (269)
0.464

>  <SMILES> (269)
COC1=C(N)C=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4052    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.5095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.4418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    6.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    7.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    5.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  7 12  1  0  0  0  0
  8  7  1  0  0  0  0
  7 11  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C7H6F3NO

>  <MolWeight> (270)
177.1238496

>  <CAT> (270)
F1305

>  <Name> (270)
4-(Trifluoromethoxy)aniline

>  <CAS> (270)
461-82-5

>  <ALogP> (270)
3.203

>  <Num_H_Acceptors> (270)
2

>  <Num_H_Donors> (270)
1

>  <Num_RotatableBonds> (270)
2

>  <PSA> (270)
0.228

>  <SMILES> (270)
NC1=CC=C(OC(F)(F)F)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4146    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C8H11NO

>  <MolWeight> (271)
137.17904

>  <CAT> (271)
F1195

>  <Name> (271)
3-Ethoxyaniline

>  <CAS> (271)
621-33-0

>  <ALogP> (271)
1.415

>  <Num_H_Acceptors> (271)
2

>  <Num_H_Donors> (271)
1

>  <Num_RotatableBonds> (271)
2

>  <PSA> (271)
0.234

>  <SMILES> (271)
CCOC1=CC=CC(N)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3712    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    3.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C8H11NO2

>  <MolWeight> (272)
153.17844

>  <CAT> (272)
F1129

>  <Name> (272)
3,4-dimethoxy-anilin

>  <CAS> (272)
6315-89-5

>  <ALogP> (272)
1.05

>  <Num_H_Acceptors> (272)
3

>  <Num_H_Donors> (272)
1

>  <Num_RotatableBonds> (272)
2

>  <PSA> (272)
0.265

>  <SMILES> (272)
COC1=CC=C(N)C=C1OC

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7653    2.4872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1777    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1384    3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C7H8N2O2

>  <MolWeight> (273)
152.15062

>  <CAT> (273)
F1165

>  <Name> (273)
5-Methyl-2-nitroaniline

>  <CAS> (273)
578-46-1

>  <ALogP> (273)
1.464

>  <Num_H_Acceptors> (273)
3

>  <Num_H_Donors> (273)
1

>  <Num_RotatableBonds> (273)
1

>  <PSA> (273)
0.445

>  <SMILES> (273)
CC1=CC=C(C(N)=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5784    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6 10  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C8H9NO2

>  <MolWeight> (274)
151.16256

>  <CAT> (274)
F1196

>  <Name> (274)
Methyl 4-aminobenzoate

>  <CAS> (274)
619-45-4

>  <ALogP> (274)
0.938

>  <Num_H_Acceptors> (274)
3

>  <Num_H_Donors> (274)
1

>  <Num_RotatableBonds> (274)
2

>  <PSA> (274)
0.327

>  <SMILES> (274)
COC(=O)C1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8401    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.6853    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0043    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.2809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    2.5441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866    0.7571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037    4.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C7H5F3N2O2

>  <MolWeight> (275)
206.1220096

>  <CAT> (275)
F1131

>  <Name> (275)
4-Nitro-2-(trifluoromethyl)aniline

>  <CAS> (275)
121-01-7

>  <ALogP> (275)
1.92

>  <Num_H_Acceptors> (275)
3

>  <Num_H_Donors> (275)
1

>  <Num_RotatableBonds> (275)
2

>  <PSA> (275)
0.394

>  <SMILES> (275)
NC1=C(C=C(C=C1)[N+]([O-])=O)C(F)(F)F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8142    1.3999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5283    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    2.2180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    4.1793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
 11  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C6H5FN2O2

>  <MolWeight> (276)
156.1145032

>  <CAT> (276)
F1345

>  <Name> (276)
4-Fluoro-3-nitroaniline

>  <CAS> (276)
364-76-1

>  <ALogP> (276)
1.183

>  <Num_H_Acceptors> (276)
3

>  <Num_H_Donors> (276)
1

>  <Num_RotatableBonds> (276)
1

>  <PSA> (276)
0.478

>  <SMILES> (276)
NC1=CC(=C(F)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3412    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    2.6827    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3004    3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5975    4.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    4.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.3291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
  6  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C6H4F2N2O2

>  <MolWeight> (277)
174.1049664

>  <CAT> (277)
F1132

>  <Name> (277)
4,5-Difluoro-2-nitroaniline

>  <CAS> (277)
78056-39-0

>  <ALogP> (277)
1.388

>  <Num_H_Acceptors> (277)
3

>  <Num_H_Donors> (277)
1

>  <Num_RotatableBonds> (277)
1

>  <PSA> (277)
0.452

>  <SMILES> (277)
NC1=CC(F)=C(F)C=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2121    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    4.2029    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8030    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.9133    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2020    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C6H5BrN2O2

>  <MolWeight> (278)
217.0201

>  <CAT> (278)
F1322

>  <Name> (278)
4-Bromo-3-nitroaniline

>  <CAS> (278)
53324-38-2

>  <ALogP> (278)
1.726

>  <Num_H_Acceptors> (278)
3

>  <Num_H_Donors> (278)
1

>  <Num_RotatableBonds> (278)
1

>  <PSA> (278)
0.409

>  <SMILES> (278)
NC1=CC=C(Br)C(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2120    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.0946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0520    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  6 10  2  0  0  0  0
  7  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C7H7F2NO

>  <MolWeight> (279)
159.1333864

>  <CAT> (279)
F1197

>  <Name> (279)
4-(Difluoromethoxy)aniline

>  <CAS> (279)
22236-10-8

>  <ALogP> (279)
1.888

>  <Num_H_Acceptors> (279)
2

>  <Num_H_Donors> (279)
1

>  <Num_RotatableBonds> (279)
2

>  <PSA> (279)
0.24

>  <SMILES> (279)
NC1=CC=C(OC(F)F)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C7H8BrNO

>  <MolWeight> (280)
202.04852

>  <CAT> (280)
F1198

>  <Name> (280)
4-Bromo-2-methoxyaniline

>  <CAS> (280)
59557-91-4

>  <ALogP> (280)
1.815

>  <Num_H_Acceptors> (280)
2

>  <Num_H_Donors> (280)
1

>  <Num_RotatableBonds> (280)
1

>  <PSA> (280)
0.209

>  <SMILES> (280)
COC1=C(N)C=CC(Br)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2148    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    6.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C8H8ClNO

>  <MolWeight> (281)
169.60822

>  <CAT> (281)
F1240

>  <Name> (281)
3-Chloroacetanilide

>  <CAS> (281)
588-07-8

>  <ALogP> (281)
1.614

>  <Num_H_Acceptors> (281)
1

>  <Num_H_Donors> (281)
1

>  <Num_RotatableBonds> (281)
1

>  <PSA> (281)
0.176

>  <SMILES> (281)
CC(=O)NC1=CC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C8H8BrNO

>  <MolWeight> (282)
214.05922

>  <CAT> (282)
F1133

>  <Name> (282)
4-Bromoacetanilide

>  <CAS> (282)
103-88-8

>  <ALogP> (282)
1.698

>  <Num_H_Acceptors> (282)
1

>  <Num_H_Donors> (282)
1

>  <Num_RotatableBonds> (282)
1

>  <PSA> (282)
0.166

>  <SMILES> (282)
CC(=O)NC1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2235    4.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    6.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    7.9919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    6.5928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    6.5928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C9H8F3NO

>  <MolWeight> (283)
203.1611296

>  <CAT> (283)
F1241

>  <Name> (283)
3-(Trifluoromethyl)acetanilide

>  <CAS> (283)
351-36-0

>  <ALogP> (283)
1.892

>  <Num_H_Acceptors> (283)
1

>  <Num_H_Donors> (283)
1

>  <Num_RotatableBonds> (283)
2

>  <PSA> (283)
0.16

>  <SMILES> (283)
CC(=O)NC1=CC(=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C8H8N2O3

>  <MolWeight> (284)
180.16072

>  <CAT> (284)
F1348

>  <Name> (284)
4-Nitroacetanilide

>  <CAS> (284)
104-04-1

>  <ALogP> (284)
0.844

>  <Num_H_Acceptors> (284)
3

>  <Num_H_Donors> (284)
1

>  <Num_RotatableBonds> (284)
2

>  <PSA> (284)
0.413

>  <SMILES> (284)
CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.1976    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C10H14N2

>  <MolWeight> (285)
162.23156

>  <CAT> (285)
F1306

>  <Name> (285)
1-Phenylpiperazine

>  <CAS> (285)
92-54-6

>  <ALogP> (285)
1.413

>  <Num_H_Acceptors> (285)
2

>  <Num_H_Donors> (285)
1

>  <Num_RotatableBonds> (285)
1

>  <PSA> (285)
0.092

>  <SMILES> (285)
C1CN(CCN1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C7H14N2O2

>  <MolWeight> (286)
158.19826

>  <CAT> (286)
F1134

>  <Name> (286)
N-ethoxycarbonylpiperazine

>  <CAS> (286)
120-43-4

>  <ALogP> (286)
-0.007

>  <Num_H_Acceptors> (286)
3

>  <Num_H_Donors> (286)
1

>  <Num_RotatableBonds> (286)
2

>  <PSA> (286)
0.244

>  <SMILES> (286)
CCOC(=O)N1CCNCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (287)
288

>  <Formula> (287)
C6H6N2O2

>  <MolWeight> (287)
138.12404

>  <CAT> (287)
F1307

>  <Name> (287)
2-Nitroaniline

>  <CAS> (287)
88-74-4

>  <ALogP> (287)
0.977

>  <Num_H_Acceptors> (287)
3

>  <Num_H_Donors> (287)
1

>  <Num_RotatableBonds> (287)
1

>  <PSA> (287)
0.506

>  <SMILES> (287)
NC1=C(C=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2121    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    6.3955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    6.1807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    6.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.3925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
 11  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 12  6  1  0  0  0  0
M  END
>  <Mol_ID> (288)
289

>  <Formula> (288)
C6H4ClF3N2

>  <MolWeight> (288)
196.5575696

>  <CAT> (288)
F1135

>  <Name> (288)
2-Amino-3-chloro-5-(trifluoromethyl)pyridine

>  <CAS> (288)
79456-26-1

>  <ALogP> (288)
2.078

>  <Num_H_Acceptors> (288)
2

>  <Num_H_Donors> (288)
1

>  <Num_RotatableBonds> (288)
1

>  <PSA> (288)
0.232

>  <SMILES> (288)
NC1=NC=C(C=C1Cl)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.6094    1.1975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1930    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3075    2.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  3  2  0  0  0  0
 10  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (289)
290

>  <Formula> (289)
C5H5N3O2

>  <MolWeight> (289)
139.1121

>  <CAT> (289)
F1308

>  <Name> (289)
2-Amino-5-nitropyridine

>  <CAS> (289)
4214-76-0

>  <ALogP> (289)
0.366

>  <Num_H_Acceptors> (289)
4

>  <Num_H_Donors> (289)
1

>  <Num_RotatableBonds> (289)
1

>  <PSA> (289)
0.591

>  <SMILES> (289)
NC1=NC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2940    4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4454    5.1512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  9  3  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  2  0  0  0  0
  5 11  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (290)
291

>  <Formula> (290)
C5H4F3N3

>  <MolWeight> (290)
163.1005696

>  <CAT> (290)
F1200

>  <Name> (290)
2-Amino-4-(trifluoromethyl)pyrimidine

>  <CAS> (290)
16075-42-6

>  <ALogP> (290)
1.196

>  <Num_H_Acceptors> (290)
3

>  <Num_H_Donors> (290)
1

>  <Num_RotatableBonds> (290)
1

>  <PSA> (290)
0.357

>  <SMILES> (290)
NC1=NC(=CC=N1)C(F)(F)F

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.7752    0.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4018    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0851    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (291)
292

>  <Formula> (291)
C7H16N2

>  <MolWeight> (291)
128.21534

>  <CAT> (291)
F1201

>  <Name> (291)
1-(3-Aminopropyl)pyrrolidine

>  <CAS> (291)
23159-07-1

>  <ALogP> (291)
0.014

>  <Num_H_Acceptors> (291)
2

>  <Num_H_Donors> (291)
1

>  <Num_RotatableBonds> (291)
3

>  <PSA> (291)
0.195

>  <SMILES> (291)
NCCCN1CCCC1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.1950    1.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9838    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7520    3.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (292)
293

>  <Formula> (292)
C10H10N2

>  <MolWeight> (292)
158.1998

>  <CAT> (292)
F1202

>  <Name> (292)
1-(2-Aminophenyl)pyrrole

>  <CAS> (292)
6025-60-1

>  <ALogP> (292)
1.959

>  <Num_H_Acceptors> (292)
1

>  <Num_H_Donors> (292)
1

>  <Num_RotatableBonds> (292)
1

>  <PSA> (292)
0.193

>  <SMILES> (292)
NC1=C(C=CC=C1)N1C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6847    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5310    3.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (293)
294

>  <Formula> (293)
C7H9NO2S

>  <MolWeight> (293)
171.21686

>  <CAT> (293)
F1136

>  <Name> (293)
Methyl 3-amino-4-methyl-2-thiophenecarboxylate

>  <CAS> (293)
85006-31-1

>  <ALogP> (293)
1.378

>  <Num_H_Acceptors> (293)
3

>  <Num_H_Donors> (293)
1

>  <Num_RotatableBonds> (293)
2

>  <PSA> (293)
0.455

>  <SMILES> (293)
COC(=O)C1=C(N)C(C)=CS1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6309    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0574    3.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4330    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
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  4  2  1  0  0  0  0
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  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
 10  4  1  0  0  0  0
  8  6  2  0  0  0  0
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 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (294)
295

>  <Formula> (294)
C7H11N3O2

>  <MolWeight> (294)
169.18114

>  <CAT> (294)
F1309

>  <Name> (294)
Ethyl 5-amino-1-methylpyrazole-4-carboxylate

>  <CAS> (294)
31037-02-2

>  <ALogP> (294)
0.062

>  <Num_H_Acceptors> (294)
4

>  <Num_H_Donors> (294)
1

>  <Num_RotatableBonds> (294)
3

>  <PSA> (294)
0.382

>  <SMILES> (294)
CCOC(=O)C1=C(N)N(C)N=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.3941    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4162    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4265    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
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  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
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 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (295)
296

>  <Formula> (295)
C9H10N2OS

>  <MolWeight> (295)
194.2535

>  <CAT> (295)
F1204

>  <Name> (295)
2-Amino-6-ethoxybenzothiazole

>  <CAS> (295)
94-45-1

>  <ALogP> (295)
2.041

>  <Num_H_Acceptors> (295)
3

>  <Num_H_Donors> (295)
1

>  <Num_RotatableBonds> (295)
2

>  <PSA> (295)
0.402

>  <SMILES> (295)
CCOC1=CC2=C(C=C1)N=C(N)S2

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3947    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
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  5  2  1  0  0  0  0
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 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (296)
297

>  <Formula> (296)
C7H5FN2S

>  <MolWeight> (296)
168.1914032

>  <CAT> (296)
F1137

>  <Name> (296)
2-Amino-6-fluorobenzothiazole

>  <CAS> (296)
348-40-3

>  <ALogP> (296)
1.914

>  <Num_H_Acceptors> (296)
2

>  <Num_H_Donors> (296)
1

>  <Num_RotatableBonds> (296)
0

>  <PSA> (296)
0.446

>  <SMILES> (296)
NC1=NC2=C(S1)C=C(F)C=C2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6568    2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1208    3.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
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  6  2  1  0  0  0  0
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M  END
>  <Mol_ID> (297)
298

>  <Formula> (297)
C7H12N2O

>  <MolWeight> (297)
140.18298

>  <CAT> (297)
F1138

>  <Name> (297)
3-AMino-5-tert-butylisoxazole

>  <CAS> (297)
55809-36-4

>  <ALogP> (297)
1.768

>  <Num_H_Acceptors> (297)
2

>  <Num_H_Donors> (297)
1

>  <Num_RotatableBonds> (297)
1

>  <PSA> (297)
0.315

>  <SMILES> (297)
CC(C)(C)C1=CC(N)=NO1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.3510    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    2.4564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  4  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (298)
299

>  <Formula> (298)
C7H5ClN2O

>  <MolWeight> (298)
168.5804

>  <CAT> (298)
F1310

>  <Name> (298)
2-Amino-5-chlorobenzoxazole

>  <CAS> (298)
61-80-3

>  <ALogP> (298)
1.815

>  <Num_H_Acceptors> (298)
2

>  <Num_H_Donors> (298)
1

>  <Num_RotatableBonds> (298)
0

>  <PSA> (298)
0.334

>  <SMILES> (298)
NC1=NC2=C(O1)C=CC(Cl)=C2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6493    1.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    4.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    4.5713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  2  3  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (299)
300

>  <Formula> (299)
C5H6ClN3S

>  <MolWeight> (299)
175.63924

>  <CAT> (299)
F1205

>  <Name> (299)
4-Amino-6-chloro-2-(methylthio)pyrimidine

>  <CAS> (299)
1005-38-5

>  <ALogP> (299)
1.78

>  <Num_H_Acceptors> (299)
4

>  <Num_H_Donors> (299)
1

>  <Num_RotatableBonds> (299)
1

>  <PSA> (299)
0.452

>  <SMILES> (299)
CSC1=NC(Cl)=CC(N)=N1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6778    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.5803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (300)
301

>  <Formula> (300)
C6H7NO2S

>  <MolWeight> (300)
157.19028

>  <CAT> (300)
F1311

>  <Name> (300)
methyl 3-aminothiophene-2-carboxylate

>  <CAS> (300)
22288-78-4

>  <ALogP> (300)
0.892

>  <Num_H_Acceptors> (300)
3

>  <Num_H_Donors> (300)
1

>  <Num_RotatableBonds> (300)
2

>  <PSA> (300)
0.511

>  <SMILES> (300)
COC(=O)C1=C(N)C=CS1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3215    3.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    3.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    1.4044    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (301)
302

>  <Formula> (301)
C5H4Cl2N2

>  <MolWeight> (301)
163.00466

>  <CAT> (301)
F1206

>  <Name> (301)
2-Amino-3,5-dichloropyridine

>  <CAS> (301)
4214-74-8

>  <ALogP> (301)
1.8

>  <Num_H_Acceptors> (301)
2

>  <Num_H_Donors> (301)
1

>  <Num_RotatableBonds> (301)
0

>  <PSA> (301)
0.259

>  <SMILES> (301)
NC1=NC=C(Cl)C=C1Cl

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.2595    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    3.2811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    2.4831    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (302)
303

>  <Formula> (302)
C9H6N2O3

>  <MolWeight> (302)
190.15554

>  <CAT> (302)
F1207

>  <Name> (302)
8-Hydroxy-5-nitroquinoline

>  <CAS> (302)
4008-48-4

>  <ALogP> (302)
1.668

>  <Num_H_Acceptors> (302)
4

>  <Num_H_Donors> (302)
1

>  <Num_RotatableBonds> (302)
1

>  <PSA> (302)
0.439

>  <SMILES> (302)
OC1=CC=C(C2=CC=CN=C12)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.9057    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    3.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (303)
304

>  <Formula> (303)
C9H12N2O2

>  <MolWeight> (303)
180.20378

>  <CAT> (303)
F1208

>  <Name> (303)
1-(2-Furoyl)piperazine

>  <CAS> (303)
40172-95-0

>  <ALogP> (303)
0.06

>  <Num_H_Acceptors> (303)
2

>  <Num_H_Donors> (303)
1

>  <Num_RotatableBonds> (303)
1

>  <PSA> (303)
0.253

>  <SMILES> (303)
O=C(N1CCNCC1)C1=CC=CO1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    7.0241    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (304)
305

>  <Formula> (304)
C9H13N3

>  <MolWeight> (304)
163.21962

>  <CAT> (304)
F1139

>  <Name> (304)
1-(2-Pyridyl)piperazine

>  <CAS> (304)
34803-66-2

>  <ALogP> (304)
0.802

>  <Num_H_Acceptors> (304)
3

>  <Num_H_Donors> (304)
1

>  <Num_RotatableBonds> (304)
1

>  <PSA> (304)
0.169

>  <SMILES> (304)
C1CN(CCN1)C1=NC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2121    2.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (305)
306

>  <Formula> (305)
C6H12N2O

>  <MolWeight> (305)
128.17228

>  <CAT> (305)
F1312

>  <Name> (305)
1-Acetylpiperazine

>  <CAS> (305)
13889-98-0

>  <ALogP> (305)
-0.999

>  <Num_H_Acceptors> (305)
2

>  <Num_H_Donors> (305)
1

>  <Num_RotatableBonds> (305)
0

>  <PSA> (305)
0.228

>  <SMILES> (305)
CC(=O)N1CCNCC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.0278    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0089    3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (306)
307

>  <Formula> (306)
C8H15NO2

>  <MolWeight> (306)
157.2102

>  <CAT> (306)
F1313

>  <Name> (306)
Ethyl 4-piperidinecarboxylate

>  <CAS> (306)
1126-09-6

>  <ALogP> (306)
0.46

>  <Num_H_Acceptors> (306)
3

>  <Num_H_Donors> (306)
1

>  <Num_RotatableBonds> (306)
3

>  <PSA> (306)
0.229

>  <SMILES> (306)
CCOC(=O)C1CCNCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.9094    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    1.2022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (307)
308

>  <Formula> (307)
C6H12N2O

>  <MolWeight> (307)
128.17228

>  <CAT> (307)
F1209

>  <Name> (307)
nipecotamide

>  <CAS> (307)
4138-26-5

>  <ALogP> (307)
-0.607

>  <Num_H_Acceptors> (307)
2

>  <Num_H_Donors> (307)
2

>  <Num_RotatableBonds> (307)
1

>  <PSA> (307)
0.399

>  <SMILES> (307)
NC(=O)C1CCCNC1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.1990    1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (308)
309

>  <Formula> (308)
C9H8N2

>  <MolWeight> (308)
144.17322

>  <CAT> (308)
F1210

>  <Name> (308)
1-Phenylpyrazole

>  <CAS> (308)
1126-00-7

>  <ALogP> (308)
2.056

>  <Num_H_Acceptors> (308)
1

>  <Num_H_Donors> (308)
0

>  <Num_RotatableBonds> (308)
1

>  <PSA> (308)
0.126

>  <SMILES> (308)
C1=CN(N=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.1451    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997    4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  3  2  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (309)
310

>  <Formula> (309)
C9H6O4

>  <MolWeight> (309)
178.14154

>  <CAT> (309)
F1314

>  <Name> (309)
Ninhydrin

>  <CAS> (309)
485-47-2

>  <ALogP> (309)
0.389

>  <Num_H_Acceptors> (309)
4

>  <Num_H_Donors> (309)
2

>  <Num_RotatableBonds> (309)
0

>  <PSA> (309)
0.461

>  <SMILES> (309)
OC1(O)C(=O)C2=C(C=CC=C2)C1=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5816    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (310)
311

>  <Formula> (310)
C7H8FN

>  <MolWeight> (310)
125.1435232

>  <CAT> (310)
F1315

>  <Name> (310)
3-Fluorobenzylamine

>  <CAS> (310)
100-82-3

>  <ALogP> (310)
1.141

>  <Num_H_Acceptors> (310)
1

>  <Num_H_Donors> (310)
1

>  <Num_RotatableBonds> (310)
1

>  <PSA> (310)
0.202

>  <SMILES> (310)
NCC1=CC(F)=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.0626    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (311)
312

>  <Formula> (311)
C7H5NOS

>  <MolWeight> (311)
151.1857

>  <CAT> (311)
F1211

>  <Name> (311)
2-mercaptobenzoxazole

>  <CAS> (311)
2382-96-9

>  <ALogP> (311)
2.257

>  <Num_H_Acceptors> (311)
2

>  <Num_H_Donors> (311)
1

>  <Num_RotatableBonds> (311)
0

>  <PSA> (311)
0.451

>  <SMILES> (311)
SC1=NC2=CC=CC=C2O1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2210    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    6.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (312)
313

>  <Formula> (312)
C7H15NO

>  <MolWeight> (312)
129.2001

>  <CAT> (312)
F1212

>  <Name> (312)
4-Piperidineethanol

>  <CAS> (312)
622-26-4

>  <ALogP> (312)
0.183

>  <Num_H_Acceptors> (312)
2

>  <Num_H_Donors> (312)
2

>  <Num_RotatableBonds> (312)
2

>  <PSA> (312)
0.228

>  <SMILES> (312)
OCCC1CCNCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2115    2.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  6  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (313)
314

>  <Formula> (313)
C7H16N2O

>  <MolWeight> (313)
144.21474

>  <CAT> (313)
F1213

>  <Name> (313)
1-(2-Methoxyethyl)piperazine

>  <CAS> (313)
13484-40-7

>  <ALogP> (313)
-0.39

>  <Num_H_Acceptors> (313)
3

>  <Num_H_Donors> (313)
1

>  <Num_RotatableBonds> (313)
3

>  <PSA> (313)
0.149

>  <SMILES> (313)
COCCN1CCNCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4303    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (314)
315

>  <Formula> (314)
C7H9NO

>  <MolWeight> (314)
123.15246

>  <CAT> (314)
F1140

>  <Name> (314)
3-Aminobenzyl alcohol

>  <CAS> (314)
1877-77-6

>  <ALogP> (314)
0.478

>  <Num_H_Acceptors> (314)
2

>  <Num_H_Donors> (314)
2

>  <Num_RotatableBonds> (314)
1

>  <PSA> (314)
0.346

>  <SMILES> (314)
NC1=CC(CO)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (315)
316

>  <Formula> (315)
C6H13NO2

>  <MolWeight> (315)
131.17292

>  <CAT> (315)
F1141

>  <Name> (315)
N-(2-Hydroxyethyl)morpholine

>  <CAS> (315)
622-40-2

>  <ALogP> (315)
-0.532

>  <Num_H_Acceptors> (315)
3

>  <Num_H_Donors> (315)
1

>  <Num_RotatableBonds> (315)
2

>  <PSA> (315)
0.228

>  <SMILES> (315)
OCCN1CCOCC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.6001    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3672    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  2  0  0  0  0
  8  9  1  0  0  0  0
 11  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (316)
317

>  <Formula> (316)
C7H7BrO2S

>  <MolWeight> (316)
235.09828

>  <CAT> (316)
F1142

>  <Name> (316)
4-Bromophenyl methyl sulfone

>  <CAS> (316)
3466-32-8

>  <ALogP> (316)
2.104

>  <Num_H_Acceptors> (316)
2

>  <Num_H_Donors> (316)
0

>  <Num_RotatableBonds> (316)
1

>  <PSA> (316)
0.239

>  <SMILES> (316)
CS(=O)(=O)C1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4210    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  2  2  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (317)
318

>  <Formula> (317)
C7H8ClN

>  <MolWeight> (317)
141.59812

>  <CAT> (317)
F1214

>  <Name> (317)
3-Chloro-N-methylaniline

>  <CAS> (317)
7006-52-2

>  <ALogP> (317)
2.303

>  <Num_H_Acceptors> (317)
1

>  <Num_H_Donors> (317)
1

>  <Num_RotatableBonds> (317)
1

>  <PSA> (317)
0.085

>  <SMILES> (317)
CNC1=CC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1301    1.3944    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4189    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2114    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9756    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    4.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    0.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (318)
319

>  <Formula> (318)
C6H5FN2O2

>  <MolWeight> (318)
156.1145032

>  <CAT> (318)
F1143

>  <Name> (318)
4-Fluoro-2-nitroaniline

>  <CAS> (318)
364-78-3

>  <ALogP> (318)
1.183

>  <Num_H_Acceptors> (318)
3

>  <Num_H_Donors> (318)
1

>  <Num_RotatableBonds> (318)
1

>  <PSA> (318)
0.478

>  <SMILES> (318)
NC1=C(C=C(F)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.5875    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  9  2  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (319)
320

>  <Formula> (319)
C8H9NO

>  <MolWeight> (319)
135.16316

>  <CAT> (319)
F1317

>  <Name> (319)
4-Aminoacetophenone

>  <CAS> (319)
99-92-3

>  <ALogP> (319)
0.823

>  <Num_H_Acceptors> (319)
2

>  <Num_H_Donors> (319)
1

>  <Num_RotatableBonds> (319)
1

>  <PSA> (319)
0.293

>  <SMILES> (319)
CC(=O)C1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2090    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.5864    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2090    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    6.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  4  1  0  0  0  0
  5  7  2  0  0  0  0
  9  5  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (320)
321

>  <Formula> (320)
C8H10FN

>  <MolWeight> (320)
139.1701032

>  <CAT> (320)
F1215

>  <Name> (320)
1-(4-Fluorophenyl)ethanamine

>  <CAS> (320)
403-40-7

>  <ALogP> (320)
1.518

>  <Num_H_Acceptors> (320)
1

>  <Num_H_Donors> (320)
1

>  <Num_RotatableBonds> (320)
1

>  <PSA> (320)
0.178

>  <SMILES> (320)
CC(N)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2142    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    5.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (321)
322

>  <Formula> (321)
C7H7FO

>  <MolWeight> (321)
126.1282832

>  <CAT> (321)
F1318

>  <Name> (321)
3-Fluoroanisole

>  <CAS> (321)
456-49-5

>  <ALogP> (321)
2.019

>  <Num_H_Acceptors> (321)
1

>  <Num_H_Donors> (321)
0

>  <Num_RotatableBonds> (321)
1

>  <PSA> (321)
0.073

>  <SMILES> (321)
COC1=CC=CC(F)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.8477    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    2.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    0.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (322)
323

>  <Formula> (322)
C4H7N3S2

>  <MolWeight> (322)
161.24848

>  <CAT> (322)
F1242

>  <Name> (322)
2-Amino-5-ethylthio-1,3,4-thiadiazole

>  <CAS> (322)
25660-70-2

>  <ALogP> (322)
0.989

>  <Num_H_Acceptors> (322)
4

>  <Num_H_Donors> (322)
1

>  <Num_RotatableBonds> (322)
2

>  <PSA> (322)
0.666

>  <SMILES> (322)
CCSC1=NN=C(N)S1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (323)
324

>  <Formula> (323)
C10H12N2

>  <MolWeight> (323)
160.21568

>  <CAT> (323)
F1354

>  <Name> (323)
Tryptamine

>  <CAS> (323)
61-54-1

>  <ALogP> (323)
1.55

>  <Num_H_Acceptors> (323)
1

>  <Num_H_Donors> (323)
2

>  <Num_RotatableBonds> (323)
2

>  <PSA> (323)
0.25

>  <SMILES> (323)
NCCC1=CNC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    2.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  1  0  0  0  0
  3  5  2  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  7  2  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (324)
325

>  <Formula> (324)
C6H6N4

>  <MolWeight> (324)
134.13864

>  <CAT> (324)
F1243

>  <Name> (324)
5-Aminobenzotriazole

>  <CAS> (324)
520785

>  <ALogP> (324)
0.688

>  <Num_H_Acceptors> (324)
3

>  <Num_H_Donors> (324)
2

>  <Num_RotatableBonds> (324)
0

>  <PSA> (324)
0.516

>  <SMILES> (324)
NC1=CC2=C(NN=N2)C=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    3.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (325)
326

>  <Formula> (325)
C10H7NO3

>  <MolWeight> (325)
189.16748

>  <CAT> (325)
F1217

>  <Name> (325)
N-Acetylphthalimide

>  <CAS> (325)
1971-49-9

>  <ALogP> (325)
0.646

>  <Num_H_Acceptors> (325)
3

>  <Num_H_Donors> (325)
0

>  <Num_RotatableBonds> (325)
0

>  <PSA> (325)
0.306

>  <SMILES> (325)
CC(=O)N1C(=O)C2=C(C=CC=C2)C1=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8919    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    4.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925    5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  8  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (326)
327

>  <Formula> (326)
C6H9N3O2

>  <MolWeight> (326)
155.15456

>  <CAT> (326)
F1319

>  <Name> (326)
4-Amino-2,6-dimethoxypyrimidine

>  <CAS> (326)
3289-50-7

>  <ALogP> (326)
0.871

>  <Num_H_Acceptors> (326)
5

>  <Num_H_Donors> (326)
1

>  <Num_RotatableBonds> (326)
2

>  <PSA> (326)
0.415

>  <SMILES> (326)
COC1=NC(OC)=NC(N)=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.5224    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    0.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (327)
328

>  <Formula> (327)
C4H7N3

>  <MolWeight> (327)
97.11848

>  <CAT> (327)
F1218

>  <Name> (327)
3-Amino-5-methylpyrazole

>  <CAS> (327)
31230-17-8

>  <ALogP> (327)
-0.066

>  <Num_H_Acceptors> (327)
2

>  <Num_H_Donors> (327)
2

>  <Num_RotatableBonds> (327)
0

>  <PSA> (327)
0.497

>  <SMILES> (327)
CC1=NNC(N)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473    1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    2.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    1.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (328)
329

>  <Formula> (328)
C9H13NO

>  <MolWeight> (328)
151.20562

>  <CAT> (328)
F1320

>  <Name> (328)
N-Benzylethanolamine

>  <CAS> (328)
104-63-2

>  <ALogP> (328)
0.828

>  <Num_H_Acceptors> (328)
2

>  <Num_H_Donors> (328)
2

>  <Num_RotatableBonds> (328)
4

>  <PSA> (328)
0.198

>  <SMILES> (328)
OCCNCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3619    1.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (329)
330

>  <Formula> (329)
C8H11N

>  <MolWeight> (329)
121.17964

>  <CAT> (329)
F1144

>  <Name> (329)
N-Benzylmethylamine

>  <CAS> (329)
103-67-3

>  <ALogP> (329)
1.367

>  <Num_H_Acceptors> (329)
1

>  <Num_H_Donors> (329)
1

>  <Num_RotatableBonds> (329)
2

>  <PSA> (329)
0.088

>  <SMILES> (329)
CNCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3398    1.6918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (330)
331

>  <Formula> (330)
C10H15N

>  <MolWeight> (330)
149.2328

>  <CAT> (330)
F1219

>  <Name> (330)
N-Isopropylbenzylamine

>  <CAS> (330)
102-97-6

>  <ALogP> (330)
2.094

>  <Num_H_Acceptors> (330)
1

>  <Num_H_Donors> (330)
1

>  <Num_RotatableBonds> (330)
3

>  <PSA> (330)
0.071

>  <SMILES> (330)
CC(C)NCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5955    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    4.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  7  2  1  0  0  0  0
  3  9  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (331)
332

>  <Formula> (331)
C8H12N2

>  <MolWeight> (331)
136.19428

>  <CAT> (331)
F1220

>  <Name> (331)
4-Ethylaminomethyl Piridine

>  <CAS> (331)
33403-97-3

>  <ALogP> (331)
0.565

>  <Num_H_Acceptors> (331)
2

>  <Num_H_Donors> (331)
1

>  <Num_RotatableBonds> (331)
3

>  <PSA> (331)
0.162

>  <SMILES> (331)
CCNCC1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.4073    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    2.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (332)
333

>  <Formula> (332)
C8H8N2S

>  <MolWeight> (332)
164.22752

>  <CAT> (332)
F1145

>  <Name> (332)
2-Amino-6-methylbenzothiazole

>  <CAS> (332)
2536-91-6

>  <ALogP> (332)
2.195

>  <Num_H_Acceptors> (332)
2

>  <Num_H_Donors> (332)
1

>  <Num_RotatableBonds> (332)
0

>  <PSA> (332)
0.416

>  <SMILES> (332)
CC1=CC2=C(C=C1)N=C(N)S2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6322    2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    4.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (333)
334

>  <Formula> (333)
C6H9N3O

>  <MolWeight> (333)
139.15516

>  <CAT> (333)
F1221

>  <Name> (333)
2-Amino-4-methoxy-6-methylpyrimidine

>  <CAS> (333)
7749-47-5

>  <ALogP> (333)
0.63

>  <Num_H_Acceptors> (333)
4

>  <Num_H_Donors> (333)
1

>  <Num_RotatableBonds> (333)
1

>  <PSA> (333)
0.391

>  <SMILES> (333)
COC1=CC(C)=NC(N)=N1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (334)
335

>  <Formula> (334)
C8H11NO

>  <MolWeight> (334)
137.17904

>  <CAT> (334)
F1321

>  <Name> (334)
4-Ethoxyaniline

>  <CAS> (334)
156-43-4

>  <ALogP> (334)
1.415

>  <Num_H_Acceptors> (334)
2

>  <Num_H_Donors> (334)
1

>  <Num_RotatableBonds> (334)
2

>  <PSA> (334)
0.234

>  <SMILES> (334)
CCOC1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1953    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    2.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (335)
336

>  <Formula> (335)
C7H10N2

>  <MolWeight> (335)
122.1677

>  <CAT> (335)
F1323

>  <Name> (335)
3-(2-Aminoethyl)pyridine

>  <CAS> (335)
20173-24-4

>  <ALogP> (335)
0.106

>  <Num_H_Acceptors> (335)
2

>  <Num_H_Donors> (335)
1

>  <Num_RotatableBonds> (335)
2

>  <PSA> (335)
0.281

>  <SMILES> (335)
NCCC1=CN=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0746    4.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1107    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9174    2.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (336)
337

>  <Formula> (336)
C9H18N2O2

>  <MolWeight> (336)
186.25142

>  <CAT> (336)
F1222

>  <Name> (336)
1-Boc-piperazine

>  <CAS> (336)
57260-71-6

>  <ALogP> (336)
0.575

>  <Num_H_Acceptors> (336)
3

>  <Num_H_Donors> (336)
1

>  <Num_RotatableBonds> (336)
2

>  <PSA> (336)
0.198

>  <SMILES> (336)
CC(C)(C)OC(=O)N1CCNCC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (337)
338

>  <Formula> (337)
C6H3ClF3N

>  <MolWeight> (337)
181.5429296

>  <CAT> (337)
F1665

>  <Name> (337)
2-chloro-5-(trifluoromethyl)pyridine

>  <CAS> (337)
52334-81-3

>  <ALogP> (337)
2.495

>  <Num_H_Acceptors> (337)
1

>  <Num_H_Donors> (337)
0

>  <Num_RotatableBonds> (337)
1

>  <PSA> (337)
0.086

>  <SMILES> (337)
FC(F)(F)C1=CN=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.4101    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5473    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (338)
339

>  <Formula> (338)
C7H6N2S

>  <MolWeight> (338)
150.20094

>  <CAT> (338)
F1406

>  <Name> (338)
2-benzothiazolamine

>  <CAS> (338)
136-95-8

>  <ALogP> (338)
1.708

>  <Num_H_Acceptors> (338)
2

>  <Num_H_Donors> (338)
1

>  <Num_RotatableBonds> (338)
0

>  <PSA> (338)
0.473

>  <SMILES> (338)
NC1=NC2=C(S1)C=CC=C2

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.7668    1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    2.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4470    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2297    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (339)
340

>  <Formula> (339)
C7H5ClN2S

>  <MolWeight> (339)
184.646

>  <CAT> (339)
F1781

>  <Name> (339)
2-amino-6-chlorobenzothiazole

>  <CAS> (339)
95-24-9

>  <ALogP> (339)
2.373

>  <Num_H_Acceptors> (339)
2

>  <Num_H_Donors> (339)
1

>  <Num_RotatableBonds> (339)
0

>  <PSA> (339)
0.407

>  <SMILES> (339)
NC1=NC2=C(S1)C=C(Cl)C=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.1373    2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7757    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8779    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (340)
341

>  <Formula> (340)
C6H8N2O

>  <MolWeight> (340)
124.14052

>  <CAT> (340)
F1589

>  <Name> (340)
5-amino-2-methoxypyridine

>  <CAS> (340)
6628-77-9

>  <ALogP> (340)
0.455

>  <Num_H_Acceptors> (340)
3

>  <Num_H_Donors> (340)
1

>  <Num_RotatableBonds> (340)
1

>  <PSA> (340)
0.353

>  <SMILES> (340)
COC1=NC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.6161    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
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  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (341)
342

>  <Formula> (341)
C8H9NO2

>  <MolWeight> (341)
151.16256

>  <CAT> (341)
F1666

>  <Name> (341)
1,4-Benzodioxan-6-amine

>  <CAS> (341)
22013-33-8

>  <ALogP> (341)
0.869

>  <Num_H_Acceptors> (341)
3

>  <Num_H_Donors> (341)
1

>  <Num_RotatableBonds> (341)
0

>  <PSA> (341)
0.306

>  <SMILES> (341)
NC1=CC2=C(OCCO2)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5037    2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (342)
343

>  <Formula> (342)
C7H12N2S

>  <MolWeight> (342)
156.24858

>  <CAT> (342)
F1407

>  <Name> (342)
2-amino-4-tert-butylthiazole

>  <CAS> (342)
74370-93-7

>  <ALogP> (342)
1.909

>  <Num_H_Acceptors> (342)
2

>  <Num_H_Donors> (342)
1

>  <Num_RotatableBonds> (342)
1

>  <PSA> (342)
0.378

>  <SMILES> (342)
CC(C)(C)C1=CSC(N)=N1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.5121    2.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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M  END
>  <Mol_ID> (343)
344

>  <Formula> (343)
C9H8N2S

>  <MolWeight> (343)
176.23822

>  <CAT> (343)
F1836

>  <Name> (343)
2-Amino-4-phenylthiazole

>  <CAS> (343)
40331

>  <ALogP> (343)
2.027

>  <Num_H_Acceptors> (343)
2

>  <Num_H_Donors> (343)
1

>  <Num_RotatableBonds> (343)
1

>  <PSA> (343)
0.394

>  <SMILES> (343)
NC1=NC(=CS1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3612    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
>  <Mol_ID> (344)
345

>  <Formula> (344)
C8H10N2O

>  <MolWeight> (344)
150.1778

>  <CAT> (344)
F1408

>  <Name> (344)
m-toluichydrazide

>  <CAS> (344)
13050-47-0

>  <ALogP> (344)
0.826

>  <Num_H_Acceptors> (344)
2

>  <Num_H_Donors> (344)
2

>  <Num_RotatableBonds> (344)
1

>  <PSA> (344)
0.345

>  <SMILES> (344)
CC1=CC=CC(=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2213    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    1.8016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
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  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
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  7 10  2  0  0  0  0
 11  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (345)
346

>  <Formula> (345)
C7H7ClN2O

>  <MolWeight> (345)
170.59628

>  <CAT> (345)
F1780

>  <Name> (345)
4-Chlorobenzhydrazide

>  <CAS> (345)
536-40-3

>  <ALogP> (345)
1.004

>  <Num_H_Acceptors> (345)
2

>  <Num_H_Donors> (345)
2

>  <Num_RotatableBonds> (345)
1

>  <PSA> (345)
0.337

>  <SMILES> (345)
NNC(=O)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3716    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    2.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    0.2726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (346)
347

>  <Formula> (346)
C7H7ClN2O

>  <MolWeight> (346)
170.59628

>  <CAT> (346)
F1776

>  <Name> (346)
3-chlorobenzhydrazide

>  <CAS> (346)
1673-47-8

>  <ALogP> (346)
1.004

>  <Num_H_Acceptors> (346)
2

>  <Num_H_Donors> (346)
2

>  <Num_RotatableBonds> (346)
1

>  <PSA> (346)
0.337

>  <SMILES> (346)
NNC(=O)C1=CC(Cl)=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.1496    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    2.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  6  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (347)
348

>  <Formula> (347)
C6H7N3O

>  <MolWeight> (347)
137.13928

>  <CAT> (347)
F1667

>  <Name> (347)
nicotinicacidhydrazide

>  <CAS> (347)
553-53-7

>  <ALogP> (347)
-0.811

>  <Num_H_Acceptors> (347)
3

>  <Num_H_Donors> (347)
2

>  <Num_RotatableBonds> (347)
1

>  <PSA> (347)
0.477

>  <SMILES> (347)
NNC(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2236    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4068    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (348)
349

>  <Formula> (348)
C8H10N2O

>  <MolWeight> (348)
150.1778

>  <CAT> (348)
F1615

>  <Name> (348)
p-toluichydrazide

>  <CAS> (348)
3619-22-5

>  <ALogP> (348)
0.826

>  <Num_H_Acceptors> (348)
2

>  <Num_H_Donors> (348)
2

>  <Num_RotatableBonds> (348)
1

>  <PSA> (348)
0.345

>  <SMILES> (348)
CC1=CC=C(C=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2852    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    3.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (349)
350

>  <Formula> (349)
C8H10N2O

>  <MolWeight> (349)
150.1778

>  <CAT> (349)
F1446

>  <Name> (349)
o-toluichydrazide

>  <CAS> (349)
7658-80-2

>  <ALogP> (349)
0.826

>  <Num_H_Acceptors> (349)
2

>  <Num_H_Donors> (349)
2

>  <Num_RotatableBonds> (349)
1

>  <PSA> (349)
0.345

>  <SMILES> (349)
CC1=C(C=CC=C1)C(=O)NN

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5356    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.6101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    1.4442    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (350)
351

>  <Formula> (350)
C6H3ClF3N

>  <MolWeight> (350)
181.5429296

>  <CAT> (350)
F1782

>  <Name> (350)
2-chloro-6-(trifluoromethyl)pyridine

>  <CAS> (350)
39890-95-4

>  <ALogP> (350)
2.923

>  <Num_H_Acceptors> (350)
1

>  <Num_H_Donors> (350)
0

>  <Num_RotatableBonds> (350)
1

>  <PSA> (350)
0.087

>  <SMILES> (350)
FC(F)(F)C1=NC(Cl)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1768    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.2468    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.0386    3.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3366    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    1.5634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (351)
352

>  <Formula> (351)
C5H2Cl2N2O2

>  <MolWeight> (351)
192.98758

>  <CAT> (351)
F1783

>  <Name> (351)
2,6-dichloro-3-nitropyridine

>  <CAS> (351)
16013-85-7

>  <ALogP> (351)
2.321

>  <Num_H_Acceptors> (351)
3

>  <Num_H_Donors> (351)
0

>  <Num_RotatableBonds> (351)
1

>  <PSA> (351)
0.344

>  <SMILES> (351)
[O-][N+](=O)C1=CC=C(Cl)N=C1Cl

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    1.8049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.1034    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  2  0  0  0  0
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  5 10  2  0  0  0  0
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  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (352)
353

>  <Formula> (352)
C8H10ClN

>  <MolWeight> (352)
155.6247

>  <CAT> (352)
F1784

>  <Name> (352)
2-(4-chloro-phenyl)-ethylamine

>  <CAS> (352)
156-41-2

>  <ALogP> (352)
1.921

>  <Num_H_Acceptors> (352)
1

>  <Num_H_Donors> (352)
1

>  <Num_RotatableBonds> (352)
2

>  <PSA> (352)
0.163

>  <SMILES> (352)
NCCC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    6.2719    0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7937    2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (353)
354

>  <Formula> (353)
C7H5ClN4

>  <MolWeight> (353)
180.5944

>  <CAT> (353)
F1837

>  <Name> (353)
5-Chloro-1-phenyl-1H-tetrazole

>  <CAS> (353)
14210-25-4

>  <ALogP> (353)
1.593

>  <Num_H_Acceptors> (353)
3

>  <Num_H_Donors> (353)
0

>  <Num_RotatableBonds> (353)
1

>  <PSA> (353)
0.271

>  <SMILES> (353)
ClC1=NN=NN1C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.5482    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    0.2657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (354)
355

>  <Formula> (354)
C7H4ClNS

>  <MolWeight> (354)
169.63136

>  <CAT> (354)
F1616

>  <Name> (354)
2-chlorobenzothiazole

>  <CAS> (354)
615-20-3

>  <ALogP> (354)
2.79

>  <Num_H_Acceptors> (354)
1

>  <Num_H_Donors> (354)
0

>  <Num_RotatableBonds> (354)
0

>  <PSA> (354)
0.28

>  <SMILES> (354)
ClC1=NC2=C(S1)C=CC=C2

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2510    4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.9212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.7120    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (355)
356

>  <Formula> (355)
C7H6FNO2

>  <MolWeight> (355)
155.1264432

>  <CAT> (355)
F1466

>  <Name> (355)
2-fluoro-4-nitrotoluene

>  <CAS> (355)
1427-07-2

>  <ALogP> (355)
2.416

>  <Num_H_Acceptors> (355)
2

>  <Num_H_Donors> (355)
0

>  <Num_RotatableBonds> (355)
1

>  <PSA> (355)
0.302

>  <SMILES> (355)
CC1=CC=C(C=C1F)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0037    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    3.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (356)
357

>  <Formula> (356)
C6H12N2O

>  <MolWeight> (356)
128.17228

>  <CAT> (356)
F1467

>  <Name> (356)
1,3-dimethyl-3,4,5,6-tetrahydro-2(1h)-pyrimidinone

>  <CAS> (356)
7226-23-5

>  <ALogP> (356)
-0.338

>  <Num_H_Acceptors> (356)
1

>  <Num_H_Donors> (356)
0

>  <Num_RotatableBonds> (356)
0

>  <PSA> (356)
0.159

>  <SMILES> (356)
CN1CCCN(C)C1=O

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8659    2.1354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6841    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (357)
358

>  <Formula> (357)
C7H12O3

>  <MolWeight> (357)
144.16838

>  <CAT> (357)
F1787

>  <Name> (357)
ethyl 2-methylacetoacetate

>  <CAS> (357)
609-14-3

>  <ALogP> (357)
0.743

>  <Num_H_Acceptors> (357)
3

>  <Num_H_Donors> (357)
0

>  <Num_RotatableBonds> (357)
4

>  <PSA> (357)
0.261

>  <SMILES> (357)
CCOC(=O)C(C)C(C)=O

$$$$

csChFnd80/01132309412D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1654    1.5756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4365    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.1990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    1.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (358)
359

>  <Formula> (358)
C4H7NO4

>  <MolWeight> (358)
133.10268

>  <CAT> (358)
F1797

>  <Name> (358)
ethylnitroacetate?

>  <CAS> (358)
626-35-7

>  <ALogP> (358)
0.347

>  <Num_H_Acceptors> (358)
4

>  <Num_H_Donors> (358)
0

>  <Num_RotatableBonds> (358)
4

>  <PSA> (358)
0.497

>  <SMILES> (358)
CCOC(=O)C[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4191    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (359)
360

>  <Formula> (359)
C7H10O2

>  <MolWeight> (359)
126.1531

>  <CAT> (359)
F1617

>  <Name> (359)
2-methyl-1,3-cyclohexanedione

>  <CAS> (359)
1193-55-1

>  <ALogP> (359)
0.775

>  <Num_H_Acceptors> (359)
2

>  <Num_H_Donors> (359)
0

>  <Num_RotatableBonds> (359)
0

>  <PSA> (359)
0.258

>  <SMILES> (359)
CC1C(=O)CCCC1=O

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7191    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    0.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7629    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    2.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4492    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  0  0  0  0
 13  8  1  0  0  0  0
  8 12  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <Mol_ID> (360)
361

>  <Formula> (360)
C11H13NO3

>  <MolWeight> (360)
207.22582

>  <CAT> (360)
F1360

>  <Name> (360)
n-(4-methoxyphenyl)-3-oxobutanamide

>  <CAS> (360)
5437-98-9

>  <ALogP> (360)
0.845

>  <Num_H_Acceptors> (360)
3

>  <Num_H_Donors> (360)
1

>  <Num_RotatableBonds> (360)
4

>  <PSA> (360)
0.257

>  <SMILES> (360)
COC1=CC=C(NC(=O)CC(C)=O)C=C1

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2742    1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    3.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.5606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300    2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (361)
362

>  <Formula> (361)
C7H9F3O3

>  <MolWeight> (361)
198.1397696

>  <CAT> (361)
F1839

>  <Name> (361)
Isopropyl 4,4,4-trifluoroacetoacetate

>  <CAS> (361)
175230-50-9

>  <ALogP> (361)
1.746

>  <Num_H_Acceptors> (361)
3

>  <Num_H_Donors> (361)
0

>  <Num_RotatableBonds> (361)
5

>  <PSA> (361)
0.233

>  <SMILES> (361)
CC(C)OC(=O)CC(=O)C(F)(F)F

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.4047    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <Mol_ID> (362)
363

>  <Formula> (362)
C11H12O3

>  <MolWeight> (362)
192.21118

>  <CAT> (362)
F1618

>  <Name> (362)
benzylacetoacetate

>  <CAS> (362)
5396-89-4

>  <ALogP> (362)
1.515

>  <Num_H_Acceptors> (362)
3

>  <Num_H_Donors> (362)
0

>  <Num_RotatableBonds> (362)
5

>  <PSA> (362)
0.218

>  <SMILES> (362)
CC(=O)CC(=O)OCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2231    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (363)
364

>  <Formula> (363)
C8H13NO3

>  <MolWeight> (363)
171.19372

>  <CAT> (363)
F1619

>  <Name> (363)
n-acetoacetylmorpholine

>  <CAS> (363)
16695-54-8

>  <ALogP> (363)
-0.822

>  <Num_H_Acceptors> (363)
3

>  <Num_H_Donors> (363)
0

>  <Num_RotatableBonds> (363)
2

>  <PSA> (363)
0.256

>  <SMILES> (363)
CC(=O)CC(=O)N1CCOCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1680    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    3.7271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (364)
365

>  <Formula> (364)
C8H7ClO

>  <MolWeight> (364)
154.59358

>  <CAT> (364)
F1361

>  <Name> (364)
2-chloroacetophenone

>  <CAS> (364)
2142-68-9

>  <ALogP> (364)
2.234

>  <Num_H_Acceptors> (364)
1

>  <Num_H_Donors> (364)
0

>  <Num_RotatableBonds> (364)
1

>  <PSA> (364)
0.112

>  <SMILES> (364)
CC(=O)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4417    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    2.8020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0697    2.1132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8342    4.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (365)
366

>  <Formula> (365)
C7H6FNO2

>  <MolWeight> (365)
155.1264432

>  <CAT> (365)
F1468

>  <Name> (365)
5-fluoro-2-nitrotoluene

>  <CAS> (365)
446-33-3

>  <ALogP> (365)
2.416

>  <Num_H_Acceptors> (365)
2

>  <Num_H_Donors> (365)
0

>  <Num_RotatableBonds> (365)
1

>  <PSA> (365)
0.302

>  <SMILES> (365)
CC1=CC(F)=CC=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1724    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    2.4887    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1934    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    3.7395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (366)
367

>  <Formula> (366)
C7H6FNO2

>  <MolWeight> (366)
155.1264432

>  <CAT> (366)
F1362

>  <Name> (366)
3-fluoro-4-nitrotoluene

>  <CAS> (366)
446-34-4

>  <ALogP> (366)
2.416

>  <Num_H_Acceptors> (366)
2

>  <Num_H_Donors> (366)
0

>  <Num_RotatableBonds> (366)
1

>  <PSA> (366)
0.302

>  <SMILES> (366)
CC1=CC(F)=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0074    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    2.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    3.6333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    4.8702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    4.3142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (367)
368

>  <Formula> (367)
C8H7F3N2S

>  <MolWeight> (367)
220.2147896

>  <CAT> (367)
F1450

>  <Name> (367)
1-(3-(trifluoromethyl)phenyl)thiourea

>  <CAS> (367)
1736-70-5

>  <ALogP> (367)
3.022

>  <Num_H_Acceptors> (367)
1

>  <Num_H_Donors> (367)
2

>  <Num_RotatableBonds> (367)
3

>  <PSA> (367)
0.361

>  <SMILES> (367)
NC(=S)NC1=CC=CC(=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.8270    3.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    3.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  5  1  0  0  0  0
  7  2  2  0  0  0  0
  2  4  1  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (368)
369

>  <Formula> (368)
C9H6O2

>  <MolWeight> (368)
146.14274

>  <CAT> (368)
F1469

>  <Name> (368)
1,3-indanedione

>  <CAS> (368)
606-23-5

>  <ALogP> (368)
1.324

>  <Num_H_Acceptors> (368)
2

>  <Num_H_Donors> (368)
0

>  <Num_RotatableBonds> (368)
0

>  <PSA> (368)
0.251

>  <SMILES> (368)
O=C1CC(=O)C2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7157    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6665    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
370

>  <Formula> (369)
C10H12O2

>  <MolWeight> (369)
164.20108

>  <CAT> (369)
F1470

>  <Name> (369)
ethyl phenylacetate

>  <CAS> (369)
101-97-3

>  <ALogP> (369)
2.069

>  <Num_H_Acceptors> (369)
2

>  <Num_H_Donors> (369)
0

>  <Num_RotatableBonds> (369)
4

>  <PSA> (369)
0.151

>  <SMILES> (369)
CCOC(=O)CC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2536    2.5070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5070    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    3.7606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  3  7  2  0  0  0  0
  3  6  1  0  0  0  0
  6  9  2  0  0  0  0
 10  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (370)
371

>  <Formula> (370)
C5H3ClN2O2

>  <MolWeight> (370)
158.54252

>  <CAT> (370)
F1471

>  <Name> (370)
2-chloro-5-nitropyridine

>  <CAS> (370)
4548-45-2

>  <ALogP> (370)
1.447

>  <Num_H_Acceptors> (370)
3

>  <Num_H_Donors> (370)
0

>  <Num_RotatableBonds> (370)
1

>  <PSA> (370)
0.396

>  <SMILES> (370)
[O-][N+](=O)C1=CC=C(Cl)N=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1631    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    2.4765    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1985    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    3.7402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (371)
372

>  <Formula> (371)
C6H4FNO2

>  <MolWeight> (371)
141.0998632

>  <CAT> (371)
F1620

>  <Name> (371)
1-fluoro-2-nitrobenzene

>  <CAS> (371)
1493-27-2

>  <ALogP> (371)
1.929

>  <Num_H_Acceptors> (371)
2

>  <Num_H_Donors> (371)
0

>  <Num_RotatableBonds> (371)
1

>  <PSA> (371)
0.347

>  <SMILES> (371)
[O-][N+](=O)C1=C(F)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5113    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    4.1639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    0.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (372)
373

>  <Formula> (372)
C7H6ClFO

>  <MolWeight> (372)
160.5733432

>  <CAT> (372)
F1755

>  <Name> (372)
2-chloro-5-fluoroanisole

>  <CAS> (372)
450-89-5

>  <ALogP> (372)
2.683

>  <Num_H_Acceptors> (372)
1

>  <Num_H_Donors> (372)
0

>  <Num_RotatableBonds> (372)
1

>  <PSA> (372)
0.062

>  <SMILES> (372)
COC1=C(Cl)C=CC(F)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.0118    1.2564    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7554    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613    1.8879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (373)
374

>  <Formula> (373)
C7H6FNO2

>  <MolWeight> (373)
155.1264432

>  <CAT> (373)
F1363

>  <Name> (373)
4-fluoro-2-nitrotoluene

>  <CAS> (373)
446-10-6

>  <ALogP> (373)
2.416

>  <Num_H_Acceptors> (373)
2

>  <Num_H_Donors> (373)
0

>  <Num_RotatableBonds> (373)
1

>  <PSA> (373)
0.302

>  <SMILES> (373)
CC1=C(C=C(F)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2630    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    1.7855    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5058    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3564    0.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4123    2.5992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (374)
375

>  <Formula> (374)
C6H3F2NO2

>  <MolWeight> (374)
159.0903264

>  <CAT> (374)
F1472

>  <Name> (374)
3,4-difluoronitrobenzene

>  <CAS> (374)
369-34-6

>  <ALogP> (374)
2.135

>  <Num_H_Acceptors> (374)
2

>  <Num_H_Donors> (374)
0

>  <Num_RotatableBonds> (374)
1

>  <PSA> (374)
0.326

>  <SMILES> (374)
[O-][N+](=O)C1=CC(F)=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3584    2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.9810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7221    3.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6300    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.7209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (375)
376

>  <Formula> (375)
C7H6FNO2

>  <MolWeight> (375)
155.1264432

>  <CAT> (375)
F1473

>  <Name> (375)
2-fluoro-6-nitrotoluene

>  <CAS> (375)
769-10-8

>  <ALogP> (375)
2.416

>  <Num_H_Acceptors> (375)
2

>  <Num_H_Donors> (375)
0

>  <Num_RotatableBonds> (375)
1

>  <PSA> (375)
0.302

>  <SMILES> (375)
CC1=C(C=CC=C1F)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3853    1.3718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    2.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    1.3449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (376)
377

>  <Formula> (376)
C6H6ClNO2S

>  <MolWeight> (376)
191.63534

>  <CAT> (376)
F1474

>  <Name> (376)
4-chlorobenzenesulfonamide

>  <CAS> (376)
98-64-6

>  <ALogP> (376)
1.199

>  <Num_H_Acceptors> (376)
2

>  <Num_H_Donors> (376)
1

>  <Num_RotatableBonds> (376)
1

>  <PSA> (376)
0.41

>  <SMILES> (376)
NS(=O)(=O)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (377)
378

>  <Formula> (377)
C8H8ClNO

>  <MolWeight> (377)
169.60822

>  <CAT> (377)
F1475

>  <Name> (377)
4-chloroacetanilide

>  <CAS> (377)
539-03-7

>  <ALogP> (377)
1.614

>  <Num_H_Acceptors> (377)
1

>  <Num_H_Donors> (377)
1

>  <Num_RotatableBonds> (377)
1

>  <PSA> (377)
0.176

>  <SMILES> (377)
CC(=O)NC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6903    2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    3.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (378)
379

>  <Formula> (378)
C9H6ClN

>  <MolWeight> (378)
163.60364

>  <CAT> (378)
F1364

>  <Name> (378)
2-chloroquinoline

>  <CAS> (378)
612-62-4

>  <ALogP> (378)
2.889

>  <Num_H_Acceptors> (378)
1

>  <Num_H_Donors> (378)
0

>  <Num_RotatableBonds> (378)
0

>  <PSA> (378)
0.086

>  <SMILES> (378)
ClC1=CC=C2C=CC=CC2=N1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    5.6363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    4.9939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    4.7842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (379)
380

>  <Formula> (379)
C6H3ClF3N

>  <MolWeight> (379)
181.5429296

>  <CAT> (379)
F1669

>  <Name> (379)
2-chloro-4-(trifluoromethyl)pyridine

>  <CAS> (379)
81565-18-6

>  <ALogP> (379)
2.495

>  <Num_H_Acceptors> (379)
1

>  <Num_H_Donors> (379)
0

>  <Num_RotatableBonds> (379)
1

>  <PSA> (379)
0.086

>  <SMILES> (379)
FC(F)(F)C1=CC=NC(Cl)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (380)
381

>  <Formula> (380)
C5H2Cl3N

>  <MolWeight> (380)
182.43508

>  <CAT> (380)
F1621

>  <Name> (380)
3,4,5-trichloropyridine

>  <CAS> (380)
33216-52-3

>  <ALogP> (380)
2.672

>  <Num_H_Acceptors> (380)
1

>  <Num_H_Donors> (380)
0

>  <Num_RotatableBonds> (380)
0

>  <PSA> (380)
0.083

>  <SMILES> (380)
ClC1=CN=CC(Cl)=C1Cl

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4364    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    4.2629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (381)
382

>  <Formula> (381)
C5H3ClN4

>  <MolWeight> (381)
154.55712

>  <CAT> (381)
F1365

>  <Name> (381)
6-chloropurine

>  <CAS> (381)
87-42-3

>  <ALogP> (381)
0.639

>  <Num_H_Acceptors> (381)
3

>  <Num_H_Donors> (381)
1

>  <Num_RotatableBonds> (381)
0

>  <PSA> (381)
0.382

>  <SMILES> (381)
ClC1=NC=NC2=C1N=CN2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2159    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    4.2101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4285    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    4.8872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4453    4.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C5H3ClN2O2

>  <MolWeight> (382)
158.54252

>  <CAT> (382)
F1477

>  <Name> (382)
2-chloro-4-nitropyridine

>  <CAS> (382)
23056-36-2

>  <ALogP> (382)
1.447

>  <Num_H_Acceptors> (382)
3

>  <Num_H_Donors> (382)
0

>  <Num_RotatableBonds> (382)
1

>  <PSA> (382)
0.396

>  <SMILES> (382)
[O-][N+](=O)C1=CC=NC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4556    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    4.0117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    1.5764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    2.8363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C6H3ClF3N

>  <MolWeight> (383)
181.5429296

>  <CAT> (383)
F1670

>  <Name> (383)
3-chloro-5-(trifluoromethyl)pyridine

>  <CAS> (383)
85148-26-1

>  <ALogP> (383)
2.286

>  <Num_H_Acceptors> (383)
1

>  <Num_H_Donors> (383)
0

>  <Num_RotatableBonds> (383)
1

>  <PSA> (383)
0.086

>  <SMILES> (383)
FC(F)(F)C1=CC(Cl)=CN=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    2.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    2.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.9151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C6H6ClNO

>  <MolWeight> (384)
143.57094

>  <CAT> (384)
F1478

>  <Name> (384)
2-chloro-6-methoxypyridine 98%

>  <CAS> (384)
17228-64-7

>  <ALogP> (384)
2.075

>  <Num_H_Acceptors> (384)
2

>  <Num_H_Donors> (384)
0

>  <Num_RotatableBonds> (384)
1

>  <PSA> (384)
0.157

>  <SMILES> (384)
COC1=NC(Cl)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.8315    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    0.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    4.3061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    3.3532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    4.6933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C4H3F3N2

>  <MolWeight> (385)
136.0752296

>  <CAT> (385)
F1583

>  <Name> (385)
3-(trifluoromethyl)pyrazole

>  <CAS> (385)
20154-03-4

>  <ALogP> (385)
1.644

>  <Num_H_Acceptors> (385)
1

>  <Num_H_Donors> (385)
1

>  <Num_RotatableBonds> (385)
1

>  <PSA> (385)
0.253

>  <SMILES> (385)
FC(F)(F)C1=NNC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.2025    3.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    2.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    3.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    4.6712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8871    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6442    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8719    6.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (386)
387

>  <Formula> (386)
C4H4ClN3O2

>  <MolWeight> (386)
161.54646

>  <CAT> (386)
F1451

>  <Name> (386)
methyl4,6-dichloropicolinate

>  <CAS> (386)
4897-25-0

>  <ALogP> (386)
0.815

>  <Num_H_Acceptors> (386)
3

>  <Num_H_Donors> (386)
0

>  <Num_RotatableBonds> (386)
1

>  <PSA> (386)
0.404

>  <SMILES> (386)
CN1C=NC(=C1Cl)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (387)
388

>  <Formula> (387)
C7H6BrNO2

>  <MolWeight> (387)
216.03204

>  <CAT> (387)
F1671

>  <Name> (387)
methyl6-bromo-2-pyridinecarboxylate

>  <CAS> (387)
26218-75-7

>  <ALogP> (387)
1.945

>  <Num_H_Acceptors> (387)
3

>  <Num_H_Donors> (387)
0

>  <Num_RotatableBonds> (387)
2

>  <PSA> (387)
0.222

>  <SMILES> (387)
COC(=O)C1=NC(Br)=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4195    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    2.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (388)
389

>  <Formula> (388)
C8H8O2

>  <MolWeight> (388)
136.14792

>  <CAT> (388)
F1622

>  <Name> (388)
2-hydroxyacetophenone

>  <CAS> (388)
118-93-4

>  <ALogP> (388)
1.327

>  <Num_H_Acceptors> (388)
2

>  <Num_H_Donors> (388)
1

>  <Num_RotatableBonds> (388)
1

>  <PSA> (388)
0.263

>  <SMILES> (388)
CC(=O)C1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (389)
390

>  <Formula> (389)
C8H9NO3

>  <MolWeight> (389)
167.16196

>  <CAT> (389)
F1672

>  <Name> (389)
2-nitrophenethylalcohol

>  <CAS> (389)
15121-84-3

>  <ALogP> (389)
1.441

>  <Num_H_Acceptors> (389)
3

>  <Num_H_Donors> (389)
1

>  <Num_RotatableBonds> (389)
3

>  <PSA> (389)
0.386

>  <SMILES> (389)
OCCC1=C(C=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5994    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (390)
391

>  <Formula> (390)
C7H7BrO

>  <MolWeight> (390)
187.03388

>  <CAT> (390)
F1798

>  <Name> (390)
3-bromobenzylalcohol

>  <CAS> (390)
15852-73-0

>  <ALogP> (390)
1.973

>  <Num_H_Acceptors> (390)
1

>  <Num_H_Donors> (390)
1

>  <Num_RotatableBonds> (390)
1

>  <PSA> (390)
0.136

>  <SMILES> (390)
OCC1=CC(Br)=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.2425    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    2.1368    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (391)
392

>  <Formula> (391)
C9H10O

>  <MolWeight> (391)
134.1751

>  <CAT> (391)
F1366

>  <Name> (391)
1-indanol

>  <CAS> (391)
1625974

>  <ALogP> (391)
1.785

>  <Num_H_Acceptors> (391)
1

>  <Num_H_Donors> (391)
1

>  <Num_RotatableBonds> (391)
0

>  <PSA> (391)
0.155

>  <SMILES> (391)
OC1CCC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.4369    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (392)
393

>  <Formula> (392)
C9H10O

>  <MolWeight> (392)
134.1751

>  <CAT> (392)
F1409

>  <Name> (392)
3-Phenyl-2-propen-1-ol

>  <CAS> (392)
4407-36-7

>  <ALogP> (392)
1.693

>  <Num_H_Acceptors> (392)
1

>  <Num_H_Donors> (392)
1

>  <Num_RotatableBonds> (392)
2

>  <PSA> (392)
0.141

>  <SMILES> (392)
OC\C=C\C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4255    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.3919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (393)
394

>  <Formula> (393)
C6H4BrClO

>  <MolWeight> (393)
207.45236

>  <CAT> (393)
F1673

>  <Name> (393)
4-bromo-3-chlorophenol

>  <CAS> (393)
13631-21-5

>  <ALogP> (393)
3

>  <Num_H_Acceptors> (393)
1

>  <Num_H_Donors> (393)
1

>  <Num_RotatableBonds> (393)
0

>  <PSA> (393)
0.131

>  <SMILES> (393)
OC1=CC=C(Br)C(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6506    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    2.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    0.0937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    0.8756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (394)
395

>  <Formula> (394)
C7H5F3O

>  <MolWeight> (394)
162.1092096

>  <CAT> (394)
F1479

>  <Name> (394)
3-trifluoromethylphenol

>  <CAS> (394)
98-17-9

>  <ALogP> (394)
2.53

>  <Num_H_Acceptors> (394)
1

>  <Num_H_Donors> (394)
1

>  <Num_RotatableBonds> (394)
1

>  <PSA> (394)
0.147

>  <SMILES> (394)
OC1=CC(=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6800    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    4.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (395)
396

>  <Formula> (395)
C9H12O2

>  <MolWeight> (395)
152.19038

>  <CAT> (395)
F1480

>  <Name> (395)
2-isopropoxyphenol

>  <CAS> (395)
4812-20-8

>  <ALogP> (395)
2.297

>  <Num_H_Acceptors> (395)
2

>  <Num_H_Donors> (395)
1

>  <Num_RotatableBonds> (395)
2

>  <PSA> (395)
0.181

>  <SMILES> (395)
CC(C)OC1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7792    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (396)
397

>  <Formula> (396)
C7H7BrO

>  <MolWeight> (396)
187.03388

>  <CAT> (396)
F1623

>  <Name> (396)
2-bromo-4-methylphenol

>  <CAS> (396)
6627-55-0

>  <ALogP> (396)
2.822

>  <Num_H_Acceptors> (396)
1

>  <Num_H_Donors> (396)
1

>  <Num_RotatableBonds> (396)
0

>  <PSA> (396)
0.134

>  <SMILES> (396)
CC1=CC(Br)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.2821    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    3.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (397)
398

>  <Formula> (397)
C10H14O

>  <MolWeight> (397)
150.21756

>  <CAT> (397)
F1799

>  <Name> (397)
5-isopropyl-2-methylphenol

>  <CAS> (397)
499-75-2

>  <ALogP> (397)
3.268

>  <Num_H_Acceptors> (397)
1

>  <Num_H_Donors> (397)
1

>  <Num_RotatableBonds> (397)
1

>  <PSA> (397)
0.119

>  <SMILES> (397)
CC(C)C1=CC(O)=C(C)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (398)
399

>  <Formula> (398)
C6H4F2O

>  <MolWeight> (398)
130.0921664

>  <CAT> (398)
F1367

>  <Name> (398)
2,6-difluorophenol

>  <CAS> (398)
28177-48-2

>  <ALogP> (398)
1.998

>  <Num_H_Acceptors> (398)
1

>  <Num_H_Donors> (398)
1

>  <Num_RotatableBonds> (398)
0

>  <PSA> (398)
0.177

>  <SMILES> (398)
OC1=C(F)C=CC=C1F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3497    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    4.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753    2.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    4.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (399)
400

>  <Formula> (399)
C8H10O3

>  <MolWeight> (399)
154.1632

>  <CAT> (399)
F1840

>  <Name> (399)
2,3-DiMethoxyphenol

>  <CAS> (399)
5150-42-5

>  <ALogP> (399)
1.555

>  <Num_H_Acceptors> (399)
3

>  <Num_H_Donors> (399)
1

>  <Num_RotatableBonds> (399)
2

>  <PSA> (399)
0.238

>  <SMILES> (399)
COC1=CC=CC(O)=C1OC

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1061    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    4.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (400)
401

>  <Formula> (400)
C8H8O3

>  <MolWeight> (400)
152.14732

>  <CAT> (400)
F1624

>  <Name> (400)
2,6-dihydroxyacetophenone

>  <CAS> (400)
699-83-2

>  <ALogP> (400)
1.085

>  <Num_H_Acceptors> (400)
3

>  <Num_H_Donors> (400)
2

>  <Num_RotatableBonds> (400)
1

>  <PSA> (400)
0.371

>  <SMILES> (400)
CC(=O)C1=C(O)C=CC=C1O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.4910    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    4.1461    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (401)
402

>  <Formula> (401)
C8H9ClO

>  <MolWeight> (401)
156.60946

>  <CAT> (401)
F1452

>  <Name> (401)
4-chloro-3-ethylphenol

>  <CAS> (401)
14143-32-9

>  <ALogP> (401)
3.194

>  <Num_H_Acceptors> (401)
1

>  <Num_H_Donors> (401)
1

>  <Num_RotatableBonds> (401)
1

>  <PSA> (401)
0.13

>  <SMILES> (401)
CCC1=C(Cl)C=CC(O)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (402)
403

>  <Formula> (402)
C8H10O

>  <MolWeight> (402)
122.1644

>  <CAT> (402)
F1368

>  <Name> (402)
2,6-dimethylphenol

>  <CAS> (402)
576-26-1

>  <ALogP> (402)
2.56

>  <Num_H_Acceptors> (402)
1

>  <Num_H_Donors> (402)
1

>  <Num_RotatableBonds> (402)
0

>  <PSA> (402)
0.148

>  <SMILES> (402)
CC1=CC=CC(C)=C1O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.8955    3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    4.5581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    0.8564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  4  2  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
>  <Mol_ID> (403)
404

>  <Formula> (403)
C6H4Cl2O

>  <MolWeight> (403)
163.00136

>  <CAT> (403)
F1369

>  <Name> (403)
3,5-dichlorophenol

>  <CAS> (403)
591-35-5

>  <ALogP> (403)
2.916

>  <Num_H_Acceptors> (403)
1

>  <Num_H_Donors> (403)
1

>  <Num_RotatableBonds> (403)
0

>  <PSA> (403)
0.141

>  <SMILES> (403)
OC1=CC(Cl)=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.6980    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (404)
405

>  <Formula> (404)
C7H7NO2

>  <MolWeight> (404)
137.13598

>  <CAT> (404)
F1370

>  <Name> (404)
4-hydroxybenzamide

>  <CAS> (404)
619-57-8

>  <ALogP> (404)
0.59

>  <Num_H_Acceptors> (404)
2

>  <Num_H_Donors> (404)
2

>  <Num_RotatableBonds> (404)
1

>  <PSA> (404)
0.448

>  <SMILES> (404)
NC(=O)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7811    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.4028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (405)
406

>  <Formula> (405)
C6H4BrFO

>  <MolWeight> (405)
190.9977632

>  <CAT> (405)
F1371

>  <Name> (405)
2-bromo-4-fluorophenol

>  <CAS> (405)
496-69-5

>  <ALogP> (405)
2.541

>  <Num_H_Acceptors> (405)
1

>  <Num_H_Donors> (405)
1

>  <Num_RotatableBonds> (405)
0

>  <PSA> (405)
0.145

>  <SMILES> (405)
OC1=C(Br)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3561    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  5  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (406)
407

>  <Formula> (406)
C10H14O

>  <MolWeight> (406)
150.21756

>  <CAT> (406)
F1625

>  <Name> (406)
4-butylphenol

>  <CAS> (406)
1638-22-8

>  <ALogP> (406)
3.442

>  <Num_H_Acceptors> (406)
1

>  <Num_H_Donors> (406)
1

>  <Num_RotatableBonds> (406)
3

>  <PSA> (406)
0.123

>  <SMILES> (406)
CCCCC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.3712    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    3.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (407)
408

>  <Formula> (407)
C8H10O3

>  <MolWeight> (407)
154.1632

>  <CAT> (407)
F1372

>  <Name> (407)
3,4-dimethoxyphenol

>  <CAS> (407)
2033-89-8

>  <ALogP> (407)
1.555

>  <Num_H_Acceptors> (407)
3

>  <Num_H_Donors> (407)
1

>  <Num_RotatableBonds> (407)
2

>  <PSA> (407)
0.238

>  <SMILES> (407)
COC1=CC=C(O)C=C1OC

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7811    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.4028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (408)
409

>  <Formula> (408)
C6H4F2O

>  <MolWeight> (408)
130.0921664

>  <CAT> (408)
F1373

>  <Name> (408)
2,4-difluorophenol

>  <CAS> (408)
367-27-1

>  <ALogP> (408)
1.998

>  <Num_H_Acceptors> (408)
1

>  <Num_H_Donors> (408)
1

>  <Num_RotatableBonds> (408)
0

>  <PSA> (408)
0.177

>  <SMILES> (408)
OC1=C(F)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.3818    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    4.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  2  0  0  0  0
  9 11  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (409)
410

>  <Formula> (409)
C10H8O

>  <MolWeight> (409)
144.16992

>  <CAT> (409)
F1481

>  <Name> (409)
1-naphthol [for biochemical research]

>  <CAS> (409)
90-15-3

>  <ALogP> (409)
2.496

>  <Num_H_Acceptors> (409)
1

>  <Num_H_Donors> (409)
1

>  <Num_RotatableBonds> (409)
0

>  <PSA> (409)
0.145

>  <SMILES> (409)
OC1=C2C=CC=CC2=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (410)
411

>  <Formula> (410)
C6H4FNO3

>  <MolWeight> (410)
157.0992632

>  <CAT> (410)
F1375

>  <Name> (410)
2-fluoro-4-nitrophenol

>  <CAS> (410)
403-19-0

>  <ALogP> (410)
1.687

>  <Num_H_Acceptors> (410)
3

>  <Num_H_Donors> (410)
1

>  <Num_RotatableBonds> (410)
1

>  <PSA> (410)
0.454

>  <SMILES> (410)
OC1=C(F)C=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3373    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    5.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    3.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (411)
412

>  <Formula> (411)
C9H10O3

>  <MolWeight> (411)
166.1739

>  <CAT> (411)
F1600

>  <Name> (411)
2'-Hydroxy-6'-Methoxyacetophenone

>  <CAS> (411)
703-23-1

>  <ALogP> (411)
1.311

>  <Num_H_Acceptors> (411)
3

>  <Num_H_Donors> (411)
1

>  <Num_RotatableBonds> (411)
2

>  <PSA> (411)
0.267

>  <SMILES> (411)
COC1=CC=CC(O)=C1C(C)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1326    2.7745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4240    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5364    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    4.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C7H7NO3

>  <MolWeight> (412)
153.13538

>  <CAT> (412)
F1626

>  <Name> (412)
2-nitro-p-cresol

>  <CAS> (412)
119-33-5

>  <ALogP> (412)
1.968

>  <Num_H_Acceptors> (412)
3

>  <Num_H_Donors> (412)
1

>  <Num_RotatableBonds> (412)
1

>  <PSA> (412)
0.422

>  <SMILES> (412)
CC1=CC(=C(O)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.9030    3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    4.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.8581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  4  2  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
>  <Mol_ID> (413)
414

>  <Formula> (413)
C6H4F2O

>  <MolWeight> (413)
130.0921664

>  <CAT> (413)
F1482

>  <Name> (413)
3,5-difluorophenol

>  <CAS> (413)
2713-34-0

>  <ALogP> (413)
1.998

>  <Num_H_Acceptors> (413)
1

>  <Num_H_Donors> (413)
1

>  <Num_RotatableBonds> (413)
0

>  <PSA> (413)
0.177

>  <SMILES> (413)
OC1=CC(F)=CC(F)=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4044    2.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (414)
415

>  <Formula> (414)
C8H6N2O

>  <MolWeight> (414)
146.14604

>  <CAT> (414)
F1483

>  <Name> (414)
quinoxalin-2(1h)-one

>  <CAS> (414)
1196-57-2

>  <ALogP> (414)
1.591

>  <Num_H_Acceptors> (414)
3

>  <Num_H_Donors> (414)
1

>  <Num_RotatableBonds> (414)
0

>  <PSA> (414)
0.326

>  <SMILES> (414)
OC1=CN=C2C=CC=CC2=N1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (415)
416

>  <Formula> (415)
C8H9NO2

>  <MolWeight> (415)
151.16256

>  <CAT> (415)
F1376

>  <Name> (415)
2-acetamidophenol

>  <CAS> (415)
614-80-2

>  <ALogP> (415)
0.708

>  <Num_H_Acceptors> (415)
2

>  <Num_H_Donors> (415)
2

>  <Num_RotatableBonds> (415)
1

>  <PSA> (415)
0.318

>  <SMILES> (415)
CC(=O)NC1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8452    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (416)
417

>  <Formula> (416)
C9H10O3

>  <MolWeight> (416)
166.1739

>  <CAT> (416)
F1627

>  <Name> (416)
2-hydroxy-5-methoxyacetophenone

>  <CAS> (416)
705-15-7

>  <ALogP> (416)
1.311

>  <Num_H_Acceptors> (416)
3

>  <Num_H_Donors> (416)
1

>  <Num_RotatableBonds> (416)
2

>  <PSA> (416)
0.267

>  <SMILES> (416)
COC1=CC(C(C)=O)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (417)
418

>  <Formula> (417)
C9H12O

>  <MolWeight> (417)
136.19098

>  <CAT> (417)
F1628

>  <Name> (417)
3-isopropylphenol

>  <CAS> (417)
618-45-1

>  <ALogP> (417)
2.782

>  <Num_H_Acceptors> (417)
1

>  <Num_H_Donors> (417)
1

>  <Num_RotatableBonds> (417)
1

>  <PSA> (417)
0.134

>  <SMILES> (417)
CC(C)C1=CC=CC(O)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6541    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    3.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    3.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (418)
419

>  <Formula> (418)
C9H10O2

>  <MolWeight> (418)
150.1745

>  <CAT> (418)
F1484

>  <Name> (418)
2-hydroxypropiophenone

>  <CAS> (418)
610-99-1

>  <ALogP> (418)
1.994

>  <Num_H_Acceptors> (418)
2

>  <Num_H_Donors> (418)
1

>  <Num_RotatableBonds> (418)
2

>  <PSA> (418)
0.236

>  <SMILES> (418)
CCC(=O)C1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2282    0.6629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2282    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4362    0.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    4.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.0537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    6.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8 10  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (419)
420

>  <Formula> (419)
C6H4FNO3

>  <MolWeight> (419)
157.0992632

>  <CAT> (419)
F1377

>  <Name> (419)
3-fluoro-4-nitrophenol

>  <CAS> (419)
394-41-2

>  <ALogP> (419)
1.687

>  <Num_H_Acceptors> (419)
3

>  <Num_H_Donors> (419)
1

>  <Num_RotatableBonds> (419)
1

>  <PSA> (419)
0.454

>  <SMILES> (419)
OC1=CC=C(C(F)=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4460    2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    2.7970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C6H4Cl2O

>  <MolWeight> (420)
163.00136

>  <CAT> (420)
F1378

>  <Name> (420)
2,6-dichlorophenol

>  <CAS> (420)
87-65-0

>  <ALogP> (420)
2.916

>  <Num_H_Acceptors> (420)
1

>  <Num_H_Donors> (420)
1

>  <Num_RotatableBonds> (420)
0

>  <PSA> (420)
0.141

>  <SMILES> (420)
OC1=C(Cl)C=CC=C1Cl

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6781    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C10H12O

>  <MolWeight> (421)
148.20168

>  <CAT> (421)
F1777

>  <Name> (421)
5,6,7,8-tetrahydro-2-naphthol

>  <CAS> (421)
1125-78-6

>  <ALogP> (421)
3.101

>  <Num_H_Acceptors> (421)
1

>  <Num_H_Donors> (421)
1

>  <Num_RotatableBonds> (421)
0

>  <PSA> (421)
0.137

>  <SMILES> (421)
OC1=CC=C2CCCCC2=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.1413    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (422)
423

>  <Formula> (422)
C7H8O3S

>  <MolWeight> (422)
172.20162

>  <CAT> (422)
F1757

>  <Name> (422)
4-(methylsulfonyl)phenol

>  <CAS> (422)
14763-60-1

>  <ALogP> (422)
1.114

>  <Num_H_Acceptors> (422)
3

>  <Num_H_Donors> (422)
1

>  <Num_RotatableBonds> (422)
1

>  <PSA> (422)
0.397

>  <SMILES> (422)
CS(=O)(=O)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6856    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    2.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (423)
424

>  <Formula> (423)
C6H4ClFO

>  <MolWeight> (423)
146.5467632

>  <CAT> (423)
F1485

>  <Name> (423)
3-chloro-4-fluorophenol

>  <CAS> (423)
2613-23-2

>  <ALogP> (423)
2.457

>  <Num_H_Acceptors> (423)
1

>  <Num_H_Donors> (423)
1

>  <Num_RotatableBonds> (423)
0

>  <PSA> (423)
0.157

>  <SMILES> (423)
OC1=CC(Cl)=C(F)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0107    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    5.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    1.4032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (424)
425

>  <Formula> (424)
C7H4ClF3O

>  <MolWeight> (424)
196.5542696

>  <CAT> (424)
F1800

>  <Name> (424)
2-chloro-4-(trifluoromethyl)phenol

>  <CAS> (424)
35852-58-5

>  <ALogP> (424)
3.194

>  <Num_H_Acceptors> (424)
1

>  <Num_H_Donors> (424)
1

>  <Num_RotatableBonds> (424)
1

>  <PSA> (424)
0.126

>  <SMILES> (424)
OC1=C(Cl)C=C(C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4400    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    4.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  6  2  0  0  0  0
 11  8  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (425)
426

>  <Formula> (425)
C10H12O2

>  <MolWeight> (425)
164.20108

>  <CAT> (425)
F1429

>  <Name> (425)
1563-38-8

>  <CAS> (425)
1563-38-8

>  <ALogP> (425)
2.228

>  <Num_H_Acceptors> (425)
2

>  <Num_H_Donors> (425)
1

>  <Num_RotatableBonds> (425)
0

>  <PSA> (425)
0.177

>  <SMILES> (425)
CC1(C)CC2=C(O1)C(O)=CC=C2

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7714    2.4852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1725    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1340    3.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (426)
427

>  <Formula> (426)
C7H7NO3

>  <MolWeight> (426)
153.13538

>  <CAT> (426)
F1379

>  <Name> (426)
5-methyl-2-nitro-phenol

>  <CAS> (426)
700-38-9

>  <ALogP> (426)
1.968

>  <Num_H_Acceptors> (426)
3

>  <Num_H_Donors> (426)
1

>  <Num_RotatableBonds> (426)
1

>  <PSA> (426)
0.422

>  <SMILES> (426)
CC1=CC(O)=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7764    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    3.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    1.9680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (427)
428

>  <Formula> (427)
C6H6ClNO

>  <MolWeight> (427)
143.57094

>  <CAT> (427)
F1380

>  <Name> (427)
2-amino-4-chlorophenol

>  <CAS> (427)
95-85-2

>  <ALogP> (427)
1.505

>  <Num_H_Acceptors> (427)
2

>  <Num_H_Donors> (427)
2

>  <Num_RotatableBonds> (427)
0

>  <PSA> (427)
0.333

>  <SMILES> (427)
NC1=C(O)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4222    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    3.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (428)
429

>  <Formula> (428)
C9H10O2

>  <MolWeight> (428)
150.1745

>  <CAT> (428)
F1674

>  <Name> (428)
2-hydroxy-5-methylacetophenone

>  <CAS> (428)
1450-72-2

>  <ALogP> (428)
1.814

>  <Num_H_Acceptors> (428)
2

>  <Num_H_Donors> (428)
1

>  <Num_RotatableBonds> (428)
1

>  <PSA> (428)
0.231

>  <SMILES> (428)
CC(=O)C1=C(O)C=CC(C)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1307    2.7696    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4118    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9638    4.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    3.3350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  4  1  0  0  0  0
 10  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (429)
430

>  <Formula> (429)
C6H4FNO3

>  <MolWeight> (429)
157.0992632

>  <CAT> (429)
F1430

>  <Name> (429)
4-fluoro-2-nitrophenol

>  <CAS> (429)
394-33-2

>  <ALogP> (429)
1.687

>  <Num_H_Acceptors> (429)
3

>  <Num_H_Donors> (429)
1

>  <Num_RotatableBonds> (429)
1

>  <PSA> (429)
0.454

>  <SMILES> (429)
OC1=C(C=C(F)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3110    3.1093    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4151    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5180    4.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    1.0716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    2.6750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    3.7912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (430)
431

>  <Formula> (430)
C7H4F3NO3

>  <MolWeight> (430)
207.1067696

>  <CAT> (430)
F1431

>  <Name> (430)
2-nitro-4-(trifluoromethyl)phenol

>  <CAS> (430)
400-99-7

>  <ALogP> (430)
2.424

>  <Num_H_Acceptors> (430)
3

>  <Num_H_Donors> (430)
1

>  <Num_RotatableBonds> (430)
2

>  <PSA> (430)
0.373

>  <SMILES> (430)
OC1=C(C=C(C=C1)C(F)(F)F)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1198    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  8  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  5  6  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (431)
432

>  <Formula> (431)
C9H12O

>  <MolWeight> (431)
136.19098

>  <CAT> (431)
F1796

>  <Name> (431)
2,3,5-trimethylphenol

>  <CAS> (431)
697-82-5

>  <ALogP> (431)
3.046

>  <Num_H_Acceptors> (431)
1

>  <Num_H_Donors> (431)
1

>  <Num_RotatableBonds> (431)
0

>  <PSA> (431)
0.13

>  <SMILES> (431)
CC1=CC(O)=C(C)C(C)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1034    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (432)
433

>  <Formula> (432)
C7H7NS

>  <MolWeight> (432)
137.20218

>  <CAT> (432)
F1381

>  <Name> (432)
benzenecarbothioamide

>  <CAS> (432)
2227-79-4

>  <ALogP> (432)
1.699

>  <Num_H_Acceptors> (432)
1

>  <Num_H_Donors> (432)
1

>  <Num_RotatableBonds> (432)
1

>  <PSA> (432)
0.413

>  <SMILES> (432)
NC(=S)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.4101    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    2.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.2641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
434

>  <Formula> (433)
C7H5NS2

>  <MolWeight> (433)
167.2513

>  <CAT> (433)
F1486

>  <Name> (433)
2-Mercaptobenzothiazole

>  <CAS> (433)
149-30-4

>  <ALogP> (433)
2.815

>  <Num_H_Acceptors> (433)
2

>  <Num_H_Donors> (433)
1

>  <Num_RotatableBonds> (433)
0

>  <PSA> (433)
0.521

>  <SMILES> (433)
SC1=NC2=C(S1)C=CC=C2

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.3717    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (434)
435

>  <Formula> (434)
C9H12O2

>  <MolWeight> (434)
152.19038

>  <CAT> (434)
F1675

>  <Name> (434)
4-methoxyphenethylalcohol

>  <CAS> (434)
702-23-8

>  <ALogP> (434)
1.53

>  <Num_H_Acceptors> (434)
2

>  <Num_H_Donors> (434)
1

>  <Num_RotatableBonds> (434)
3

>  <PSA> (434)
0.179

>  <SMILES> (434)
COC1=CC=C(CCO)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3817    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    3.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  9  1  1  0  0  0  0
  2  5  1  0  0  0  0
  6  2  2  0  0  0  0
 11  2  1  0  0  0  0
 10  3  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (435)
436

>  <Formula> (435)
C8H8N2O2S

>  <MolWeight> (435)
196.22632

>  <CAT> (435)
F1758

>  <Name> (435)
4-thioureidobenzoic acid

>  <CAS> (435)
7366-56-5

>  <ALogP> (435)
1.71

>  <Num_H_Acceptors> (435)
3

>  <Num_H_Donors> (435)
3

>  <Num_RotatableBonds> (435)
3

>  <PSA> (435)
0.559

>  <SMILES> (435)
NC(=S)NC1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6640    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
>  <Mol_ID> (436)
437

>  <Formula> (436)
C7H9NO

>  <MolWeight> (436)
123.15246

>  <CAT> (436)
F1545

>  <Name> (436)
5-amino-2-methylphenol

>  <CAS> (436)
2835-95-2

>  <ALogP> (436)
1.327

>  <Num_H_Acceptors> (436)
2

>  <Num_H_Donors> (436)
2

>  <Num_RotatableBonds> (436)
0

>  <PSA> (436)
0.342

>  <SMILES> (436)
CC1=C(O)C=C(N)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3987    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    2.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (437)
438

>  <Formula> (437)
C7H9NO2

>  <MolWeight> (437)
139.15186

>  <CAT> (437)
F1676

>  <Name> (437)
5-amino-2-methoxyphenol

>  <CAS> (437)
1687-53-2

>  <ALogP> (437)
0.824

>  <Num_H_Acceptors> (437)
3

>  <Num_H_Donors> (437)
2

>  <Num_RotatableBonds> (437)
1

>  <PSA> (437)
0.374

>  <SMILES> (437)
COC1=C(O)C=C(N)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7792    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (438)
439

>  <Formula> (438)
C7H9NO

>  <MolWeight> (438)
123.15246

>  <CAT> (438)
F1382

>  <Name> (438)
2-amino-5-methylphenol

>  <CAS> (438)
2835-98-5

>  <ALogP> (438)
1.327

>  <Num_H_Acceptors> (438)
2

>  <Num_H_Donors> (438)
2

>  <Num_RotatableBonds> (438)
0

>  <PSA> (438)
0.342

>  <SMILES> (438)
CC1=CC(O)=C(N)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831    2.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (439)
440

>  <Formula> (439)
C8H8O2

>  <MolWeight> (439)
136.14792

>  <CAT> (439)
F1383

>  <Name> (439)
4-hydroxyacetophenone

>  <CAS> (439)
99-93-4

>  <ALogP> (439)
1.327

>  <Num_H_Acceptors> (439)
2

>  <Num_H_Donors> (439)
1

>  <Num_RotatableBonds> (439)
1

>  <PSA> (439)
0.263

>  <SMILES> (439)
CC(=O)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.0407    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  9  3  1  0  0  0  0
  3  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <Mol_ID> (440)
441

>  <Formula> (440)
C12H10O2

>  <MolWeight> (440)
186.2066

>  <CAT> (440)
F1487

>  <Name> (440)
4-phenoxyphenol

>  <CAS> (440)
831-82-3

>  <ALogP> (440)
3.148

>  <Num_H_Acceptors> (440)
2

>  <Num_H_Donors> (440)
1

>  <Num_RotatableBonds> (440)
2

>  <PSA> (440)
0.165

>  <SMILES> (440)
OC1=CC=C(OC2=CC=CC=C2)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.5057    1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    3.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    4.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (441)
442

>  <Formula> (441)
C8H10O2

>  <MolWeight> (441)
138.1638

>  <CAT> (441)
F1677

>  <Name> (441)
2-methoxy-4-methylphenol

>  <CAS> (441)
93-51-6

>  <ALogP> (441)
2.057

>  <Num_H_Acceptors> (441)
2

>  <Num_H_Donors> (441)
1

>  <Num_RotatableBonds> (441)
1

>  <PSA> (441)
0.197

>  <SMILES> (441)
COC1=C(O)C=CC(C)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.1981    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    3.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922    2.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (442)
443

>  <Formula> (442)
C7H7ClO

>  <MolWeight> (442)
142.58288

>  <CAT> (442)
F1759

>  <Name> (442)
3-chloro-4-methylphenol

>  <CAS> (442)
615-62-3

>  <ALogP> (442)
2.738

>  <Num_H_Acceptors> (442)
1

>  <Num_H_Donors> (442)
1

>  <Num_RotatableBonds> (442)
0

>  <PSA> (442)
0.144

>  <SMILES> (442)
CC1=CC=C(O)C=C1Cl

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  5  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (443)
444

>  <Formula> (443)
C8H10O2

>  <MolWeight> (443)
138.1638

>  <CAT> (443)
F1559

>  <Name> (443)
4-ethoxyphenol

>  <CAS> (443)
622-62-8

>  <ALogP> (443)
1.92

>  <Num_H_Acceptors> (443)
2

>  <Num_H_Donors> (443)
1

>  <Num_RotatableBonds> (443)
2

>  <PSA> (443)
0.203

>  <SMILES> (443)
CCOC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1836    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (444)
445

>  <Formula> (444)
C8H10O3

>  <MolWeight> (444)
154.1632

>  <CAT> (444)
F1453

>  <Name> (444)
3,5-dimethoxyphenol

>  <CAS> (444)
500-99-2

>  <ALogP> (444)
1.555

>  <Num_H_Acceptors> (444)
3

>  <Num_H_Donors> (444)
1

>  <Num_RotatableBonds> (444)
2

>  <PSA> (444)
0.238

>  <SMILES> (444)
COC1=CC(OC)=CC(O)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1667    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    3.5935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    3.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (445)
446

>  <Formula> (445)
C6H5NO3

>  <MolWeight> (445)
139.1088

>  <CAT> (445)
F1629

>  <Name> (445)
3-hydroxypicolinicacid

>  <CAS> (445)
874-24-8

>  <ALogP> (445)
0.495

>  <Num_H_Acceptors> (445)
4

>  <Num_H_Donors> (445)
2

>  <Num_RotatableBonds> (445)
1

>  <PSA> (445)
0.513

>  <SMILES> (445)
OC(=O)C1=NC=CC=C1O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2160    2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.8322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (446)
447

>  <Formula> (446)
C4H3ClN2O2

>  <MolWeight> (446)
146.53182

>  <CAT> (446)
F1488

>  <Name> (446)
5-chlorouracil

>  <CAS> (446)
1820-81-1

>  <ALogP> (446)
-0.643

>  <Num_H_Acceptors> (446)
2

>  <Num_H_Donors> (446)
2

>  <Num_RotatableBonds> (446)
0

>  <PSA> (446)
0.454

>  <SMILES> (446)
ClC1=CNC(=O)NC1=O

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8274    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (447)
448

>  <Formula> (447)
C7H12O3

>  <MolWeight> (447)
144.16838

>  <CAT> (447)
F1601

>  <Name> (447)
Ethyl propionylacetate

>  <CAS> (447)
4949-44-4

>  <ALogP> (447)
0.947

>  <Num_H_Acceptors> (447)
3

>  <Num_H_Donors> (447)
0

>  <Num_RotatableBonds> (447)
5

>  <PSA> (447)
0.264

>  <SMILES> (447)
CCOC(=O)CC(=O)CC

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.5875    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  7  2  0  0  0  0
  9  6  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (448)
449

>  <Formula> (448)
C8H7ClO

>  <MolWeight> (448)
154.59358

>  <CAT> (448)
F1384

>  <Name> (448)
4-chloroacetophenone

>  <CAS> (448)
99-91-2

>  <ALogP> (448)
2.234

>  <Num_H_Acceptors> (448)
1

>  <Num_H_Donors> (448)
0

>  <Num_RotatableBonds> (448)
1

>  <PSA> (448)
0.112

>  <SMILES> (448)
CC(=O)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3994    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (449)
450

>  <Formula> (449)
C9H10O2

>  <MolWeight> (449)
150.1745

>  <CAT> (449)
F1385

>  <Name> (449)
methylphenylacetate

>  <CAS> (449)
101-41-7

>  <ALogP> (449)
1.72

>  <Num_H_Acceptors> (449)
2

>  <Num_H_Donors> (449)
0

>  <Num_RotatableBonds> (449)
3

>  <PSA> (449)
0.166

>  <SMILES> (449)
COC(=O)CC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3850    2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    4.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  4  1  0  0  0  0
  5  8  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
>  <Mol_ID> (450)
451

>  <Formula> (450)
C9H10O3

>  <MolWeight> (450)
166.1739

>  <CAT> (450)
F1678

>  <Name> (450)
4-hydroxy-3-methoxyacetophenone

>  <CAS> (450)
498-02-2

>  <ALogP> (450)
1.311

>  <Num_H_Acceptors> (450)
3

>  <Num_H_Donors> (450)
1

>  <Num_RotatableBonds> (450)
2

>  <PSA> (450)
0.267

>  <SMILES> (450)
COC1=C(O)C=CC(=C1)C(C)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3921    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    2.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    2.7514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3 11  2  0  0  0  0
  5  4  2  0  0  0  0
 13  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
>  <Mol_ID> (451)
452

>  <Formula> (451)
C9H7F3O

>  <MolWeight> (451)
188.1464896

>  <CAT> (451)
F1551

>  <Name> (451)
4-(trifluoromethyl)acetophenone

>  <CAS> (451)
709-63-7

>  <ALogP> (451)
2.512

>  <Num_H_Acceptors> (451)
1

>  <Num_H_Donors> (451)
0

>  <Num_RotatableBonds> (451)
2

>  <PSA> (451)
0.101

>  <SMILES> (451)
CC(=O)C1=CC=C(C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.4045    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    1.8067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    2.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  7  1  0  0  0  0
  9  3  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (452)
453

>  <Formula> (452)
C8H9FO

>  <MolWeight> (452)
140.1548632

>  <CAT> (452)
F1602

>  <Name> (452)
4-Fluorophenethyl alcohol

>  <CAS> (452)
7589-27-7

>  <ALogP> (452)
1.752

>  <Num_H_Acceptors> (452)
1

>  <Num_H_Donors> (452)
1

>  <Num_RotatableBonds> (452)
2

>  <PSA> (452)
0.144

>  <SMILES> (452)
OCCC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.7486    2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
 12  7  2  0  0  0  0
 11  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (453)
454

>  <Formula> (453)
C12H12O

>  <MolWeight> (453)
172.22308

>  <CAT> (453)
F1561

>  <Name> (453)
1-naphthaleneethanol

>  <CAS> (453)
773-99-9

>  <ALogP> (453)
2.455

>  <Num_H_Acceptors> (453)
1

>  <Num_H_Donors> (453)
1

>  <Num_RotatableBonds> (453)
2

>  <PSA> (453)
0.117

>  <SMILES> (453)
OCCC1=C2C=CC=CC2=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.8666    1.6688    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2565    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3303    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697    1.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (454)
455

>  <Formula> (454)
C8H9NO3

>  <MolWeight> (454)
167.16196

>  <CAT> (454)
F1527

>  <Name> (454)
4-nitrophenethylalcohol

>  <CAS> (454)
100-27-6

>  <ALogP> (454)
1.441

>  <Num_H_Acceptors> (454)
3

>  <Num_H_Donors> (454)
1

>  <Num_RotatableBonds> (454)
3

>  <PSA> (454)
0.386

>  <SMILES> (454)
OCCC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.9153    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    3.2833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    4.5651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (455)
456

>  <Formula> (455)
C3H3N3O2

>  <MolWeight> (455)
113.07482

>  <CAT> (455)
F1489

>  <Name> (455)
4-nitro-1h-imidazole

>  <CAS> (455)
3034-38-6

>  <ALogP> (455)
0.15

>  <Num_H_Acceptors> (455)
3

>  <Num_H_Donors> (455)
1

>  <Num_RotatableBonds> (455)
1

>  <PSA> (455)
0.647

>  <SMILES> (455)
[O-][N+](=O)C1=CNC=N1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7753    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.4088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
>  <Mol_ID> (456)
458

>  <Formula> (456)
C7H7ClO

>  <MolWeight> (456)
142.58288

>  <CAT> (456)
F1387

>  <Name> (456)
4-chloro-2-methylphenol

>  <CAS> (456)
1570-64-5

>  <ALogP> (456)
2.738

>  <Num_H_Acceptors> (456)
1

>  <Num_H_Donors> (456)
1

>  <Num_RotatableBonds> (456)
0

>  <PSA> (456)
0.144

>  <SMILES> (456)
CC1=C(O)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7642    2.4717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1627    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3172    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1179    3.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (457)
459

>  <Formula> (457)
C6H5NO3

>  <MolWeight> (457)
139.1088

>  <CAT> (457)
F1631

>  <Name> (457)
2-nitrophenol

>  <CAS> (457)
88-75-5

>  <ALogP> (457)
1.482

>  <Num_H_Acceptors> (457)
3

>  <Num_H_Donors> (457)
1

>  <Num_RotatableBonds> (457)
1

>  <PSA> (457)
0.482

>  <SMILES> (457)
OC1=C(C=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7696    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    1.4003    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (458)
460

>  <Formula> (458)
C6H4BrClO

>  <MolWeight> (458)
207.45236

>  <CAT> (458)
F1679

>  <Name> (458)
4-bromo-2-chlorophenol

>  <CAS> (458)
3964-56-5

>  <ALogP> (458)
3

>  <Num_H_Acceptors> (458)
1

>  <Num_H_Donors> (458)
1

>  <Num_RotatableBonds> (458)
0

>  <PSA> (458)
0.131

>  <SMILES> (458)
OC1=C(Cl)C=C(Br)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2177    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (459)
461

>  <Formula> (459)
C7H6Cl2O

>  <MolWeight> (459)
177.02794

>  <CAT> (459)
F1632

>  <Name> (459)
2,4-dichloro-6-methylphenol

>  <CAS> (459)
1570-65-6

>  <ALogP> (459)
3.403

>  <Num_H_Acceptors> (459)
1

>  <Num_H_Donors> (459)
1

>  <Num_RotatableBonds> (459)
0

>  <PSA> (459)
0.124

>  <SMILES> (459)
CC1=C(O)C(Cl)=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (460)
462

>  <Formula> (460)
C7H7ClO

>  <MolWeight> (460)
142.58288

>  <CAT> (460)
F1490

>  <Name> (460)
4-chloro-3-methylphenol

>  <CAS> (460)
59-50-7

>  <ALogP> (460)
2.738

>  <Num_H_Acceptors> (460)
1

>  <Num_H_Donors> (460)
1

>  <Num_RotatableBonds> (460)
0

>  <PSA> (460)
0.144

>  <SMILES> (460)
CC1=C(Cl)C=CC(O)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3231    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (461)
463

>  <Formula> (461)
C8H8O2

>  <MolWeight> (461)
136.14792

>  <CAT> (461)
F1633

>  <Name> (461)
3-hydroxyacetophenone

>  <CAS> (461)
121-71-1

>  <ALogP> (461)
1.327

>  <Num_H_Acceptors> (461)
2

>  <Num_H_Donors> (461)
1

>  <Num_RotatableBonds> (461)
1

>  <PSA> (461)
0.263

>  <SMILES> (461)
CC(=O)C1=CC=CC(O)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3992    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  5  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (462)
464

>  <Formula> (462)
C7H8O2

>  <MolWeight> (462)
124.13722

>  <CAT> (462)
F1491

>  <Name> (462)
4-methoxyphenol

>  <CAS> (462)
150-76-5

>  <ALogP> (462)
1.571

>  <Num_H_Acceptors> (462)
2

>  <Num_H_Donors> (462)
1

>  <Num_RotatableBonds> (462)
1

>  <PSA> (462)
0.226

>  <SMILES> (462)
COC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7737    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (463)
465

>  <Formula> (463)
C7H9NO

>  <MolWeight> (463)
123.15246

>  <CAT> (463)
F1492

>  <Name> (463)
2-amino-4-methylphenol

>  <CAS> (463)
95-84-1

>  <ALogP> (463)
1.327

>  <Num_H_Acceptors> (463)
2

>  <Num_H_Donors> (463)
2

>  <Num_RotatableBonds> (463)
0

>  <PSA> (463)
0.342

>  <SMILES> (463)
CC1=CC(N)=C(O)C=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    4.8420    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (464)
466

>  <Formula> (464)
C7H6N2S

>  <MolWeight> (464)
150.20094

>  <CAT> (464)
F1493

>  <Name> (464)
1h-benzo[d]imidazole-2-thiol(wxc01123)

>  <CAS> (464)
583-39-1

>  <ALogP> (464)
2.247

>  <Num_H_Acceptors> (464)
2

>  <Num_H_Donors> (464)
2

>  <Num_RotatableBonds> (464)
0

>  <PSA> (464)
0.466

>  <SMILES> (464)
SC1=NC2=C(N1)C=CC=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3154    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (465)
467

>  <Formula> (465)
C7H7IO

>  <MolWeight> (465)
234.03435

>  <CAT> (465)
F1634

>  <Name> (465)
2-iodobenzylalcohol

>  <CAS> (465)
5159-41-1

>  <ALogP> (465)
1.803

>  <Num_H_Acceptors> (465)
1

>  <Num_H_Donors> (465)
1

>  <Num_RotatableBonds> (465)
1

>  <PSA> (465)
0.129

>  <SMILES> (465)
OCC1=C(I)C=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    5.0244    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    1.6938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  9  2  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (466)
468

>  <Formula> (466)
C7H7FO

>  <MolWeight> (466)
126.1282832

>  <CAT> (466)
F1494

>  <Name> (466)
4-fluorobenzylalcohol

>  <CAS> (466)
459-56-3

>  <ALogP> (466)
1.431

>  <Num_H_Acceptors> (466)
1

>  <Num_H_Donors> (466)
1

>  <Num_RotatableBonds> (466)
1

>  <PSA> (466)
0.163

>  <SMILES> (466)
OCC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.8922    2.6118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2752    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5532    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1674    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    3.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (467)
469

>  <Formula> (467)
C8H9NO3

>  <MolWeight> (467)
167.16196

>  <CAT> (467)
F1856

>  <Name> (467)
3-METHYL-4-NITROBENZYL ALCOHOL

>  <CAS> (467)
80866-75-7

>  <ALogP> (467)
1.606

>  <Num_H_Acceptors> (467)
3

>  <Num_H_Donors> (467)
1

>  <Num_RotatableBonds> (467)
2

>  <PSA> (467)
0.379

>  <SMILES> (467)
CC1=C(C=CC(CO)=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4080    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    4.0351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (468)
470

>  <Formula> (468)
C7H6Cl2O

>  <MolWeight> (468)
177.02794

>  <CAT> (468)
F1549

>  <Name> (468)
2,6-dichlorobenzylalcohol

>  <CAS> (468)
15258-73-8

>  <ALogP> (468)
2.554

>  <Num_H_Acceptors> (468)
1

>  <Num_H_Donors> (468)
1

>  <Num_RotatableBonds> (468)
1

>  <PSA> (468)
0.125

>  <SMILES> (468)
OCC1=C(Cl)C=CC=C1Cl

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1135    1.3990    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4268    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    3.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
  9  7  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (469)
471

>  <Formula> (469)
C7H7NO3

>  <MolWeight> (469)
153.13538

>  <CAT> (469)
F1603

>  <Name> (469)
3-Nitrobenzyl alcohol

>  <CAS> (469)
619-25-0

>  <ALogP> (469)
1.119

>  <Num_H_Acceptors> (469)
3

>  <Num_H_Donors> (469)
1

>  <Num_RotatableBonds> (469)
2

>  <PSA> (469)
0.426

>  <SMILES> (469)
OCC1=CC=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8208    1.5398    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2300    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2368    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (470)
472

>  <Formula> (470)
C7H7NO3

>  <MolWeight> (470)
153.13538

>  <CAT> (470)
F1522

>  <Name> (470)
4-nitrobenzyl alcohol

>  <CAS> (470)
619-73-8

>  <ALogP> (470)
1.119

>  <Num_H_Acceptors> (470)
3

>  <Num_H_Donors> (470)
1

>  <Num_RotatableBonds> (470)
2

>  <PSA> (470)
0.426

>  <SMILES> (470)
OCC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5816    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (471)
473

>  <Formula> (471)
C7H8O2

>  <MolWeight> (471)
124.13722

>  <CAT> (471)
F1388

>  <Name> (471)
3-hydroxybenzylalcohol

>  <CAS> (471)
620-24-6

>  <ALogP> (471)
0.983

>  <Num_H_Acceptors> (471)
2

>  <Num_H_Donors> (471)
2

>  <Num_RotatableBonds> (471)
1

>  <PSA> (471)
0.314

>  <SMILES> (471)
OCC1=CC(O)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4118    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.7697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8596    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    3.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    4.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (472)
474

>  <Formula> (472)
C8H8Cl2O

>  <MolWeight> (472)
191.05452

>  <CAT> (472)
F1635

>  <Name> (472)
1-(2,5-dichlorophenyl)ethanol

>  <CAS> (472)
1475-12-3

>  <ALogP> (472)
2.931

>  <Num_H_Acceptors> (472)
1

>  <Num_H_Donors> (472)
1

>  <Num_RotatableBonds> (472)
1

>  <PSA> (472)
0.113

>  <SMILES> (472)
CC(O)C1=C(Cl)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    5.0355    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    1.6962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  9  2  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (473)
475

>  <Formula> (473)
C7H7ClO

>  <MolWeight> (473)
142.58288

>  <CAT> (473)
F1495

>  <Name> (473)
4-chlorobenzylalcohol

>  <CAS> (473)
873-76-7

>  <ALogP> (473)
1.889

>  <Num_H_Acceptors> (473)
1

>  <Num_H_Donors> (473)
1

>  <Num_RotatableBonds> (473)
1

>  <PSA> (473)
0.146

>  <SMILES> (473)
OCC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4080    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    4.0351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (474)
476

>  <Formula> (474)
C7H6ClFO

>  <MolWeight> (474)
160.5733432

>  <CAT> (474)
F1496

>  <Name> (474)
2-chloro-6-fluorobenzylalcohol

>  <CAS> (474)
56456-50-9

>  <ALogP> (474)
2.095

>  <Num_H_Acceptors> (474)
1

>  <Num_H_Donors> (474)
1

>  <Num_RotatableBonds> (474)
1

>  <PSA> (474)
0.137

>  <SMILES> (474)
OCC1=C(Cl)C=CC=C1F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.0097    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    3.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    4.5757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8087    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (475)
477

>  <Formula> (475)
C7H6Cl2O

>  <MolWeight> (475)
177.02794

>  <CAT> (475)
F1760

>  <Name> (475)
3,5-dichlorobenzylalcohol

>  <CAS> (475)
60211-57-6

>  <ALogP> (475)
2.554

>  <Num_H_Acceptors> (475)
1

>  <Num_H_Donors> (475)
1

>  <Num_RotatableBonds> (475)
1

>  <PSA> (475)
0.125

>  <SMILES> (475)
OCC1=CC(Cl)=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1863    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    4.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (476)
478

>  <Formula> (476)
C9H12O3

>  <MolWeight> (476)
168.18978

>  <CAT> (476)
F1550

>  <Name> (476)
2,4-dimethoxybenzylalcohol

>  <CAS> (476)
7314-44-5

>  <ALogP> (476)
1.192

>  <Num_H_Acceptors> (476)
3

>  <Num_H_Donors> (476)
1

>  <Num_RotatableBonds> (476)
3

>  <PSA> (476)
0.214

>  <SMILES> (476)
COC1=CC(OC)=C(CO)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3153    2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  9  6  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (477)
479

>  <Formula> (477)
C8H10O

>  <MolWeight> (477)
122.1644

>  <CAT> (477)
F1389

>  <Name> (477)
2-methylbenzylalcohol

>  <CAS> (477)
89-95-2

>  <ALogP> (477)
1.711

>  <Num_H_Acceptors> (477)
1

>  <Num_H_Donors> (477)
1

>  <Num_RotatableBonds> (477)
1

>  <PSA> (477)
0.15

>  <SMILES> (477)
CC1=C(CO)C=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3131    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    2.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (478)
480

>  <Formula> (478)
C7H7BrO

>  <MolWeight> (478)
187.03388

>  <CAT> (478)
F1390

>  <Name> (478)
2-bromobenzylalcohol

>  <CAS> (478)
18982-54-2

>  <ALogP> (478)
1.973

>  <Num_H_Acceptors> (478)
1

>  <Num_H_Donors> (478)
1

>  <Num_RotatableBonds> (478)
1

>  <PSA> (478)
0.136

>  <SMILES> (478)
OCC1=C(Br)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8741    1.7848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2727    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.4920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    2.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  9  1  0  0  0  0
 11  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (479)
481

>  <Formula> (479)
C6H4ClNO3

>  <MolWeight> (479)
173.55386

>  <CAT> (479)
F1680

>  <Name> (479)
2-chloro-4-nitrophenol

>  <CAS> (479)
619-08-9

>  <ALogP> (479)
2.146

>  <Num_H_Acceptors> (479)
3

>  <Num_H_Donors> (479)
1

>  <Num_RotatableBonds> (479)
1

>  <PSA> (479)
0.413

>  <SMILES> (479)
OC1=C(Cl)C=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7737    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (480)
482

>  <Formula> (480)
C7H7ClO

>  <MolWeight> (480)
142.58288

>  <CAT> (480)
F1636

>  <Name> (480)
6-chloro-m-cresol

>  <CAS> (480)
615-74-7

>  <ALogP> (480)
2.738

>  <Num_H_Acceptors> (480)
1

>  <Num_H_Donors> (480)
1

>  <Num_RotatableBonds> (480)
0

>  <PSA> (480)
0.144

>  <SMILES> (480)
CC1=CC(O)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4079    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    2.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
>  <Mol_ID> (481)
483

>  <Formula> (481)
C8H9ClO

>  <MolWeight> (481)
156.60946

>  <CAT> (481)
F1841

>  <Name> (481)
4-Chloro-2,6-dimethylphenol

>  <CAS> (481)
1123-63-3

>  <ALogP> (481)
3.224

>  <Num_H_Acceptors> (481)
1

>  <Num_H_Donors> (481)
1

>  <Num_RotatableBonds> (481)
0

>  <PSA> (481)
0.127

>  <SMILES> (481)
CC1=CC(Cl)=CC(C)=C1O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1306    2.7697    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4119    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    3.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9680    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    3.3392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
  7  4  1  0  0  0  0
 10  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (482)
484

>  <Formula> (482)
C6H4ClNO3

>  <MolWeight> (482)
173.55386

>  <CAT> (482)
F1604

>  <Name> (482)
4-Chloro-2-nitrophenol

>  <CAS> (482)
89-64-5

>  <ALogP> (482)
2.146

>  <Num_H_Acceptors> (482)
3

>  <Num_H_Donors> (482)
1

>  <Num_RotatableBonds> (482)
1

>  <PSA> (482)
0.413

>  <SMILES> (482)
OC1=C(C=C(Cl)C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7714    2.4929    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1762    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1341    3.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    2.1762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (483)
485

>  <Formula> (483)
C6H4FNO3

>  <MolWeight> (483)
157.0992632

>  <CAT> (483)
F1682

>  <Name> (483)
5-fluoro-2-nitrophenol

>  <CAS> (483)
446-36-6

>  <ALogP> (483)
1.687

>  <Num_H_Acceptors> (483)
3

>  <Num_H_Donors> (483)
1

>  <Num_RotatableBonds> (483)
1

>  <PSA> (483)
0.454

>  <SMILES> (483)
OC1=C(C=CC(F)=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6816    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    2.6697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (484)
486

>  <Formula> (484)
C6H4Cl2O

>  <MolWeight> (484)
163.00136

>  <CAT> (484)
F1459

>  <Name> (484)
3,4-dichlorophenol

>  <CAS> (484)
95-77-2

>  <ALogP> (484)
2.916

>  <Num_H_Acceptors> (484)
1

>  <Num_H_Donors> (484)
1

>  <Num_RotatableBonds> (484)
0

>  <PSA> (484)
0.141

>  <SMILES> (484)
OC1=CC(Cl)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (485)
487

>  <Formula> (485)
C7H7ClO

>  <MolWeight> (485)
142.58288

>  <CAT> (485)
F1683

>  <Name> (485)
2-chloro-6-methylphenol, tech

>  <CAS> (485)
87-64-9

>  <ALogP> (485)
2.738

>  <Num_H_Acceptors> (485)
1

>  <Num_H_Donors> (485)
1

>  <Num_RotatableBonds> (485)
0

>  <PSA> (485)
0.144

>  <SMILES> (485)
CC1=CC=CC(Cl)=C1O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7811    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.4028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (486)
488

>  <Formula> (486)
C6H4ClFO

>  <MolWeight> (486)
146.5467632

>  <CAT> (486)
F1637

>  <Name> (486)
2-chloro-4-fluorophenol

>  <CAS> (486)
1996-41-4

>  <ALogP> (486)
2.457

>  <Num_H_Acceptors> (486)
1

>  <Num_H_Donors> (486)
1

>  <Num_RotatableBonds> (486)
0

>  <PSA> (486)
0.157

>  <SMILES> (486)
OC1=C(Cl)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4720    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (487)
489

>  <Formula> (487)
C6H7Cl2NO

>  <MolWeight> (487)
180.03188

>  <CAT> (487)
F1684

>  <Name> (487)
4-amino-3-chlorophenolhydrochloride

>  <CAS> (487)
52671-64-4

>  <ALogP> (487)
1.887

>  <Num_H_Acceptors> (487)
2

>  <Num_H_Donors> (487)
2

>  <Num_RotatableBonds> (487)
0

>  <PSA> (487)
0.257

>  <SMILES> (487)
Cl.NC1=C(Cl)C=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.8037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
>  <Mol_ID> (488)
490

>  <Formula> (488)
C6H4F2O

>  <MolWeight> (488)
130.0921664

>  <CAT> (488)
F1555

>  <Name> (488)
2,5-difluorophenol

>  <CAS> (488)
2713-31-7

>  <ALogP> (488)
1.998

>  <Num_H_Acceptors> (488)
1

>  <Num_H_Donors> (488)
1

>  <Num_RotatableBonds> (488)
0

>  <PSA> (488)
0.177

>  <SMILES> (488)
OC1=CC(F)=CC=C1F

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2035    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    4.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
 12  4  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 13  6  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (489)
491

>  <Formula> (489)
C10H12O3

>  <MolWeight> (489)
180.20048

>  <CAT> (489)
F1638

>  <Name> (489)
methyl3-(4-hydroxyphenyl)propionate

>  <CAS> (489)
5597-50-2

>  <ALogP> (489)
1.934

>  <Num_H_Acceptors> (489)
3

>  <Num_H_Donors> (489)
1

>  <Num_RotatableBonds> (489)
4

>  <PSA> (489)
0.248

>  <SMILES> (489)
COC(=O)CCC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.8340    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (490)
492

>  <Formula> (490)
C10H8N2

>  <MolWeight> (490)
156.18392

>  <CAT> (490)
F1499

>  <Name> (490)
2,2-bipyridine 99+%

>  <CAS> (490)
366-18-7

>  <ALogP> (490)
1.904

>  <Num_H_Acceptors> (490)
2

>  <Num_H_Donors> (490)
0

>  <Num_RotatableBonds> (490)
1

>  <PSA> (490)
0.164

>  <SMILES> (490)
C1=CN=C(C=C1)C1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0020    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    5.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    6.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (491)
493

>  <Formula> (491)
C9H8O

>  <MolWeight> (491)
132.15922

>  <CAT> (491)
F1762

>  <Name> (491)
4-ethynylanisole

>  <CAS> (491)
768-60-5

>  <ALogP> (491)
2.94

>  <Num_H_Acceptors> (491)
1

>  <Num_H_Donors> (491)
0

>  <Num_RotatableBonds> (491)
1

>  <PSA> (491)
0.065

>  <SMILES> (491)
COC1=CC=C(C=C1)C#C

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (492)
494

>  <Formula> (492)
C9H10O3

>  <MolWeight> (492)
166.1739

>  <CAT> (492)
F1605

>  <Name> (492)
Methyl Phenoxyacetate

>  <CAS> (492)
2065-23-8

>  <ALogP> (492)
1.52

>  <Num_H_Acceptors> (492)
3

>  <Num_H_Donors> (492)
0

>  <Num_RotatableBonds> (492)
4

>  <PSA> (492)
0.208

>  <SMILES> (492)
COC(=O)COC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8179    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.0091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (493)
495

>  <Formula> (493)
C9H10OS

>  <MolWeight> (493)
166.2401

>  <CAT> (493)
F1592

>  <Name> (493)
4-(methylthio)acetophenone

>  <CAS> (493)
1778-09-2

>  <ALogP> (493)
2.111

>  <Num_H_Acceptors> (493)
2

>  <Num_H_Donors> (493)
0

>  <Num_RotatableBonds> (493)
2

>  <PSA> (493)
0.246

>  <SMILES> (493)
CSC1=CC=C(C=C1)C(C)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.6023    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
  3  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
>  <Mol_ID> (494)
496

>  <Formula> (494)
C10H18O

>  <MolWeight> (494)
154.24932

>  <CAT> (494)
F1639

>  <Name> (494)
4-tert-butylcyclohexanone

>  <CAS> (494)
98-53-3

>  <ALogP> (494)
2.48

>  <Num_H_Acceptors> (494)
1

>  <Num_H_Donors> (494)
0

>  <Num_RotatableBonds> (494)
1

>  <PSA> (494)
0.094

>  <SMILES> (494)
CC(C)(C)C1CCC(=O)CC1

$$$$

csChFnd80/01132309412D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4105    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.3934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    2.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9  6  2  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (495)
497

>  <Formula> (495)
C6H4N2S

>  <MolWeight> (495)
136.17436

>  <CAT> (495)
F1552

>  <Name> (495)
2,1,3-benzothiadiazole

>  <CAS> (495)
273-13-2

>  <ALogP> (495)
1.958

>  <Num_H_Acceptors> (495)
2

>  <Num_H_Donors> (495)
0

>  <Num_RotatableBonds> (495)
0

>  <PSA> (495)
0.43

>  <SMILES> (495)
S1N=C2C=CC=CC2=N1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7484    1.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    3.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  8  5  2  0  0  0  0
  6  7  2  0  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (496)
498

>  <Formula> (496)
C5H4N4O

>  <MolWeight> (496)
136.11146

>  <CAT> (496)
F1526

>  <Name> (496)
1-hydroxy-7-azabenzotriazole

>  <CAS> (496)
39968-33-7

>  <ALogP> (496)
-1.737

>  <Num_H_Acceptors> (496)
4

>  <Num_H_Donors> (496)
1

>  <Num_RotatableBonds> (496)
0

>  <PSA> (496)
0.515

>  <SMILES> (496)
ON1N=NC2=CC=CN=C12

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (497)
499

>  <Formula> (497)
C9H12O

>  <MolWeight> (497)
136.19098

>  <CAT> (497)
F1500

>  <Name> (497)
2,3-dimethylanisole

>  <CAS> (497)
2944-49-2

>  <ALogP> (497)
2.786

>  <Num_H_Acceptors> (497)
1

>  <Num_H_Donors> (497)
0

>  <Num_RotatableBonds> (497)
1

>  <PSA> (497)
0.059

>  <SMILES> (497)
COC1=C(C)C(C)=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.7008    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    0.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (498)
500

>  <Formula> (498)
C7H7NO2

>  <MolWeight> (498)
137.13598

>  <CAT> (498)
F1842

>  <Name> (498)
Phenyl carbamate

>  <CAS> (498)
622-46-8

>  <ALogP> (498)
1.387

>  <Num_H_Acceptors> (498)
2

>  <Num_H_Donors> (498)
1

>  <Num_RotatableBonds> (498)
2

>  <PSA> (498)
0.377

>  <SMILES> (498)
NC(=O)OC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.0445    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    0.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7366    1.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    3.1410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    1.8639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4829    3.2056    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (499)
501

>  <Formula> (499)
C7H7N3O2S

>  <MolWeight> (499)
197.21438

>  <CAT> (499)
F1640

>  <Name> (499)
(4-nitrophenyl)thiourea

>  <CAS> (499)
3696-22-8

>  <ALogP> (499)
1.974

>  <Num_H_Acceptors> (499)
3

>  <Num_H_Donors> (499)
2

>  <Num_RotatableBonds> (499)
3

>  <PSA> (499)
0.599

>  <SMILES> (499)
NC(=S)NC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.1735    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    2.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (500)
502

>  <Formula> (500)
C8H6O

>  <MolWeight> (500)
118.13264

>  <CAT> (500)
F1501

>  <Name> (500)
2,3-benzofuran

>  <CAS> (500)
271-89-6

>  <ALogP> (500)
2.133

>  <Num_H_Acceptors> (500)
0

>  <Num_H_Donors> (500)
0

>  <Num_RotatableBonds> (500)
0

>  <PSA> (500)
0.115

>  <SMILES> (500)
O1C=CC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4547    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    4.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    3.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (501)
503

>  <Formula> (501)
C8H10N2OS

>  <MolWeight> (501)
182.2428

>  <CAT> (501)
F1843

>  <Name> (501)
1-(2-Methoxyphenyl)-2-thiourea

>  <CAS> (501)
1516-37-6

>  <ALogP> (501)
2.064

>  <Num_H_Acceptors> (501)
2

>  <Num_H_Donors> (501)
2

>  <Num_RotatableBonds> (501)
3

>  <PSA> (501)
0.425

>  <SMILES> (501)
COC1=C(NC(N)=S)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6342    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704    0.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (502)
504

>  <Formula> (502)
C8H9NO2

>  <MolWeight> (502)
151.16256

>  <CAT> (502)
F1606

>  <Name> (502)
Benzyl carbamate

>  <CAS> (502)
621-84-1

>  <ALogP> (502)
1.394

>  <Num_H_Acceptors> (502)
2

>  <Num_H_Donors> (502)
1

>  <Num_RotatableBonds> (502)
3

>  <PSA> (502)
0.333

>  <SMILES> (502)
NC(=O)OCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.9884    1.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    2.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    1.3830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (503)
505

>  <Formula> (503)
C6H8N2O2S

>  <MolWeight> (503)
172.20492

>  <CAT> (503)
F1502

>  <Name> (503)
sulfanilamide

>  <CAS> (503)
63-74-1

>  <ALogP> (503)
-0.212

>  <Num_H_Acceptors> (503)
3

>  <Num_H_Donors> (503)
2

>  <Num_RotatableBonds> (503)
1

>  <PSA> (503)
0.583

>  <SMILES> (503)
NC1=CC=C(C=C1)S(N)(=O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6465    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138    2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (504)
506

>  <Formula> (504)
C8H10N2S

>  <MolWeight> (504)
166.2434

>  <CAT> (504)
F1641

>  <Name> (504)
benzylthiourea

>  <CAS> (504)
621-83-0

>  <ALogP> (504)
1.809

>  <Num_H_Acceptors> (504)
1

>  <Num_H_Donors> (504)
2

>  <Num_RotatableBonds> (504)
3

>  <PSA> (504)
0.408

>  <SMILES> (504)
NC(=S)NCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6890    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    4.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    0.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    4.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (505)
507

>  <Formula> (505)
C9H10O3

>  <MolWeight> (505)
166.1739

>  <CAT> (505)
F1392

>  <Name> (505)
Methyl 2-methoxybenzoate

>  <CAS> (505)
606-45-1

>  <ALogP> (505)
1.669

>  <Num_H_Acceptors> (505)
3

>  <Num_H_Donors> (505)
0

>  <Num_RotatableBonds> (505)
3

>  <PSA> (505)
0.204

>  <SMILES> (505)
COC(=O)C1=C(OC)C=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2486    1.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4301    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    3.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  4  5  1  0  0  0  0
 11  4  2  0  0  0  0
 13  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (506)
508

>  <Formula> (506)
C8H7NO4

>  <MolWeight> (506)
181.14548

>  <CAT> (506)
F1642

>  <Name> (506)
methyl3-nitrobenzoate

>  <CAS> (506)
618-95-1

>  <ALogP> (506)
1.579

>  <Num_H_Acceptors> (506)
4

>  <Num_H_Donors> (506)
0

>  <Num_RotatableBonds> (506)
3

>  <PSA> (506)
0.398

>  <SMILES> (506)
COC(=O)C1=CC=CC(=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.2529    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (507)
509

>  <Formula> (507)
C8H8O2

>  <MolWeight> (507)
136.14792

>  <CAT> (507)
F1503

>  <Name> (507)
methyl benzoate

>  <CAS> (507)
93-58-3

>  <ALogP> (507)
1.685

>  <Num_H_Acceptors> (507)
2

>  <Num_H_Donors> (507)
0

>  <Num_RotatableBonds> (507)
2

>  <PSA> (507)
0.185

>  <SMILES> (507)
COC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.4348    4.0930    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6944    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    4.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4723    5.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (508)
510

>  <Formula> (508)
C8H7NO4

>  <MolWeight> (508)
181.14548

>  <CAT> (508)
F1464

>  <Name> (508)
methyl2-nitrobenzoate

>  <CAS> (508)
606-27-9

>  <ALogP> (508)
1.579

>  <Num_H_Acceptors> (508)
4

>  <Num_H_Donors> (508)
0

>  <Num_RotatableBonds> (508)
3

>  <PSA> (508)
0.398

>  <SMILES> (508)
COC(=O)C1=C(C=CC=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5784    1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
 10  6  1  0  0  0  0
  6  9  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (509)
511

>  <Formula> (509)
C8H7FO2

>  <MolWeight> (509)
154.1383832

>  <CAT> (509)
F1504

>  <Name> (509)
methyl4-fluorobenzoate

>  <CAS> (509)
403-33-8

>  <ALogP> (509)
1.89

>  <Num_H_Acceptors> (509)
2

>  <Num_H_Donors> (509)
0

>  <Num_RotatableBonds> (509)
2

>  <PSA> (509)
0.175

>  <SMILES> (509)
COC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.2607    2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  4  7  2  0  0  0  0
  9  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (510)
512

>  <Formula> (510)
C9H10O

>  <MolWeight> (510)
134.1751

>  <CAT> (510)
F1685

>  <Name> (510)
4-vinylanisole

>  <CAS> (510)
637-69-4

>  <ALogP> (510)
2.365

>  <Num_H_Acceptors> (510)
1

>  <Num_H_Donors> (510)
0

>  <Num_RotatableBonds> (510)
2

>  <PSA> (510)
0.063

>  <SMILES> (510)
COC1=CC=C(C=C)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.3536    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    4.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    1.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  5  2  0  0  0  0
 10  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (511)
513

>  <Formula> (511)
C9H12O3

>  <MolWeight> (511)
168.18978

>  <CAT> (511)
F1524

>  <Name> (511)
3,5-dimethoxybenzylalcohol

>  <CAS> (511)
705-76-0

>  <ALogP> (511)
1.192

>  <Num_H_Acceptors> (511)
3

>  <Num_H_Donors> (511)
1

>  <Num_RotatableBonds> (511)
3

>  <PSA> (511)
0.214

>  <SMILES> (511)
COC1=CC(OC)=CC(CO)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.3512    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    3.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    0.0814    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  6  2  0  0  0  0
 10  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
>  <Mol_ID> (512)
514

>  <Formula> (512)
C6H4BrNO2

>  <MolWeight> (512)
202.00546

>  <CAT> (512)
F1505

>  <Name> (512)
5-bromonicotinicacid

>  <CAS> (512)
20826-04-4

>  <ALogP> (512)
1.057

>  <Num_H_Acceptors> (512)
3

>  <Num_H_Donors> (512)
1

>  <Num_RotatableBonds> (512)
1

>  <PSA> (512)
0.318

>  <SMILES> (512)
OC(=O)C1=CC(Br)=CN=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4296    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    5.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (513)
515

>  <Formula> (513)
C7H7NO2S

>  <MolWeight> (513)
169.20098

>  <CAT> (513)
F1844

>  <Name> (513)
2-(Methylthio)nicotinic acid

>  <CAS> (513)
74470-23-8

>  <ALogP> (513)
1.39

>  <Num_H_Acceptors> (513)
4

>  <Num_H_Donors> (513)
1

>  <Num_RotatableBonds> (513)
2

>  <PSA> (513)
0.452

>  <SMILES> (513)
CSC1=C(C=CC=N1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0863    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    0.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    2.0681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  2  0  0  0  0
  5  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
 11  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  2  0  0  0  0
 13 10  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (514)
516

>  <Formula> (514)
C9H9NO2S

>  <MolWeight> (514)
195.23826

>  <CAT> (514)
F1506

>  <Name> (514)
2-(allylthio)nicotinicacid

>  <CAS> (514)
175135-25-8

>  <ALogP> (514)
2.006

>  <Num_H_Acceptors> (514)
4

>  <Num_H_Donors> (514)
1

>  <Num_RotatableBonds> (514)
4

>  <PSA> (514)
0.391

>  <SMILES> (514)
OC(=O)C1=CC=CN=C1SCC=C

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1162    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (515)
517

>  <Formula> (515)
C9H10O3

>  <MolWeight> (515)
166.1739

>  <CAT> (515)
F1686

>  <Name> (515)
methylp-anisate

>  <CAS> (515)
121-98-2

>  <ALogP> (515)
1.669

>  <Num_H_Acceptors> (515)
3

>  <Num_H_Donors> (515)
0

>  <Num_RotatableBonds> (515)
3

>  <PSA> (515)
0.204

>  <SMILES> (515)
COC(=O)C1=CC=C(OC)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5356    0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9285    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  1  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <Mol_ID> (516)
518

>  <Formula> (516)
C5H7NO3

>  <MolWeight> (516)
129.11398

>  <CAT> (516)
F1507

>  <Name> (516)
l-pyroglutamicacid

>  <CAS> (516)
98-79-3

>  <ALogP> (516)
-0.754

>  <Num_H_Acceptors> (516)
3

>  <Num_H_Donors> (516)
2

>  <Num_RotatableBonds> (516)
1

>  <PSA> (516)
0.533

>  <SMILES> (516)
OC(=O)[C@@H]1CCC(=O)N1

$$$$

csChFnd80/01132309412D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.0940    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170    1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
>  <Mol_ID> (517)
519

>  <Formula> (517)
C6H14ClNO2

>  <MolWeight> (517)
167.63386

>  <CAT> (517)
F1687

>  <Name> (517)
4-dimethylaminobutyricacidhydrochloride

>  <CAS> (517)
69954-66-1

>  <ALogP> (517)
-2.282

>  <Num_H_Acceptors> (517)
3

>  <Num_H_Donors> (517)
1

>  <Num_RotatableBonds> (517)
4

>  <PSA> (517)
0.203

>  <SMILES> (517)
Cl.CN(C)CCCC(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3134    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    2.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (518)
520

>  <Formula> (518)
C8H14O2

>  <MolWeight> (518)
142.19556

>  <CAT> (518)
F1688

>  <Name> (518)
cyclohexaneaceticacid

>  <CAS> (518)
5292-21-7

>  <ALogP> (518)
2.167

>  <Num_H_Acceptors> (518)
2

>  <Num_H_Donors> (518)
1

>  <Num_RotatableBonds> (518)
2

>  <PSA> (518)
0.25

>  <SMILES> (518)
OC(=O)CC1CCCCC1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.0021    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.7151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3609    0.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
>  <Mol_ID> (519)
521

>  <Formula> (519)
C9H10O3

>  <MolWeight> (519)
166.1739

>  <CAT> (519)
F1410

>  <Name> (519)
2-phenoxypropionicacid

>  <CAS> (519)
940-31-8

>  <ALogP> (519)
1.779

>  <Num_H_Acceptors> (519)
3

>  <Num_H_Donors> (519)
1

>  <Num_RotatableBonds> (519)
3

>  <PSA> (519)
0.276

>  <SMILES> (519)
CC(OC1=CC=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.9733    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (520)
522

>  <Formula> (520)
C9H16O2

>  <MolWeight> (520)
156.22214

>  <CAT> (520)
F1689

>  <Name> (520)
3-cyclohexanepropionicacid

>  <CAS> (520)
701-97-3

>  <ALogP> (520)
2.623

>  <Num_H_Acceptors> (520)
2

>  <Num_H_Donors> (520)
1

>  <Num_RotatableBonds> (520)
3

>  <PSA> (520)
0.226

>  <SMILES> (520)
OC(=O)CCC1CCCCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.2074    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.2005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (521)
523

>  <Formula> (521)
C7H10O2

>  <MolWeight> (521)
126.1531

>  <CAT> (521)
F1508

>  <Name> (521)
cyclohex-3-ene-1-carboxylic acid

>  <CAS> (521)
4771-80-6

>  <ALogP> (521)
1.477

>  <Num_H_Acceptors> (521)
2

>  <Num_H_Donors> (521)
1

>  <Num_RotatableBonds> (521)
1

>  <PSA> (521)
0.289

>  <SMILES> (521)
OC(=O)C1CCC=CC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.9777    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (522)
524

>  <Formula> (522)
C8H14O2

>  <MolWeight> (522)
142.19556

>  <CAT> (522)
F1607

>  <Name> (522)
3-Cyclopentylpropionic acid

>  <CAS> (522)
140-77-2

>  <ALogP> (522)
2.167

>  <Num_H_Acceptors> (522)
2

>  <Num_H_Donors> (522)
1

>  <Num_RotatableBonds> (522)
3

>  <PSA> (522)
0.25

>  <SMILES> (522)
OC(=O)CCC1CCCC1

$$$$

csChFnd80/01132309412D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.1735    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    2.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (523)
525

>  <Formula> (523)
C8H7N

>  <MolWeight> (523)
117.14788

>  <CAT> (523)
F1608

>  <Name> (523)
Indole

>  <CAS> (523)
120-72-9

>  <ALogP> (523)
2.123

>  <Num_H_Acceptors> (523)
0

>  <Num_H_Donors> (523)
1

>  <Num_RotatableBonds> (523)
0

>  <PSA> (523)
0.137

>  <SMILES> (523)
N1C=CC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4250    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (524)
526

>  <Formula> (524)
C8H10O2

>  <MolWeight> (524)
138.1638

>  <CAT> (524)
F1460

>  <Name> (524)
1,4-dimethoxybenzene

>  <CAS> (524)
150-78-7

>  <ALogP> (524)
1.797

>  <Num_H_Acceptors> (524)
2

>  <Num_H_Donors> (524)
0

>  <Num_RotatableBonds> (524)
2

>  <PSA> (524)
0.123

>  <SMILES> (524)
COC1=CC=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (525)
527

>  <Formula> (525)
C10H12O2

>  <MolWeight> (525)
164.20108

>  <CAT> (525)
F1509

>  <Name> (525)
alpha,4-dimethylphenylaceticacid

>  <CAS> (525)
938-94-3

>  <ALogP> (525)
2.443

>  <Num_H_Acceptors> (525)
2

>  <Num_H_Donors> (525)
1

>  <Num_RotatableBonds> (525)
2

>  <PSA> (525)
0.212

>  <SMILES> (525)
CC(C(O)=O)C1=CC=C(C)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.0902    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    3.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705    2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  0  0  0  0
  5  2  2  0  0  0  0
  7  4  2  0  0  0  0
 11  4  1  0  0  0  0
  5  8  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (526)
528

>  <Formula> (526)
C9H8F2O

>  <MolWeight> (526)
170.1560264

>  <CAT> (526)
F1455

>  <Name> (526)
3,4-difluoropropiophenone

>  <CAS> (526)
23384-72-7

>  <ALogP> (526)
2.647

>  <Num_H_Acceptors> (526)
1

>  <Num_H_Donors> (526)
0

>  <Num_RotatableBonds> (526)
2

>  <PSA> (526)
0.105

>  <SMILES> (526)
CCC(=O)C1=CC(F)=C(F)C=C1

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3994    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    4.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    2.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    5.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    6.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
529

>  <Formula> (527)
C10H12O5

>  <MolWeight> (527)
212.19928

>  <CAT> (527)
F1411

>  <Name> (527)
2,4,6-trimethoxybenzoicacid

>  <CAS> (527)
570-02-5

>  <ALogP> (527)
1.41

>  <Num_H_Acceptors> (527)
5

>  <Num_H_Donors> (527)
1

>  <Num_RotatableBonds> (527)
4

>  <PSA> (527)
0.295

>  <SMILES> (527)
COC1=CC(OC)=C(C(O)=O)C(OC)=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1535    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    4.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (528)
530

>  <Formula> (528)
C9H10O4

>  <MolWeight> (528)
182.1733

>  <CAT> (528)
F1845

>  <Name> (528)
2-Methoxyphenoxyacetic acid

>  <CAS> (528)
1878-85-9

>  <ALogP> (528)
1.278

>  <Num_H_Acceptors> (528)
4

>  <Num_H_Donors> (528)
1

>  <Num_RotatableBonds> (528)
4

>  <PSA> (528)
0.303

>  <SMILES> (528)
COC1=C(OCC(O)=O)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4238    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
>  <Mol_ID> (529)
531

>  <Formula> (529)
C8H7BrO

>  <MolWeight> (529)
199.04458

>  <CAT> (529)
F1432

>  <Name> (529)
2-bromoacetophenone

>  <CAS> (529)
2142-69-0

>  <ALogP> (529)
2.318

>  <Num_H_Acceptors> (529)
1

>  <Num_H_Donors> (529)
0

>  <Num_RotatableBonds> (529)
1

>  <PSA> (529)
0.105

>  <SMILES> (529)
CC(=O)C1=CC=CC=C1Br

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7222    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    4.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (530)
532

>  <Formula> (530)
C10H12O3

>  <MolWeight> (530)
180.20048

>  <CAT> (530)
F1691

>  <Name> (530)
2,5-dimethoxyacetophenone

>  <CAS> (530)
1201-38-3

>  <ALogP> (530)
1.537

>  <Num_H_Acceptors> (530)
3

>  <Num_H_Donors> (530)
0

>  <Num_RotatableBonds> (530)
3

>  <PSA> (530)
0.183

>  <SMILES> (530)
COC1=CC(C(C)=O)=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.9694    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (531)
533

>  <Formula> (531)
C9H10O2

>  <MolWeight> (531)
150.1745

>  <CAT> (531)
F1692

>  <Name> (531)
hydrocinnamicacid

>  <CAS> (531)
501-52-0

>  <ALogP> (531)
1.95

>  <Num_H_Acceptors> (531)
2

>  <Num_H_Donors> (531)
1

>  <Num_RotatableBonds> (531)
3

>  <PSA> (531)
0.241

>  <SMILES> (531)
OC(=O)CCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  7  1  0  0  0  0
  4  2  2  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (532)
534

>  <Formula> (532)
C6H3Cl2NO2

>  <MolWeight> (532)
191.99952

>  <CAT> (532)
F1564

>  <Name> (532)
5,6-dichloronicotinicacid

>  <CAS> (532)
41667-95-2

>  <ALogP> (532)
1.847

>  <Num_H_Acceptors> (532)
3

>  <Num_H_Donors> (532)
1

>  <Num_RotatableBonds> (532)
1

>  <PSA> (532)
0.295

>  <SMILES> (532)
OC(=O)C1=CN=C(Cl)C(Cl)=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6553    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    4.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4  7  2  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (533)
535

>  <Formula> (533)
C6H2Cl2FNO2

>  <MolWeight> (533)
209.9899832

>  <CAT> (533)
F1693

>  <Name> (533)
2,6-dichloro-5-fluoro-3-pyridinecarboxylicacid

>  <CAS> (533)
82671-06-5

>  <ALogP> (533)
2.261

>  <Num_H_Acceptors> (533)
3

>  <Num_H_Donors> (533)
1

>  <Num_RotatableBonds> (533)
1

>  <PSA> (533)
0.282

>  <SMILES> (533)
OC(=O)C1=CC(F)=C(Cl)N=C1Cl

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.1435    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    2.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (534)
536

>  <Formula> (534)
C7H7NO2

>  <MolWeight> (534)
137.13598

>  <CAT> (534)
F1548

>  <Name> (534)
methylnicotinate

>  <CAS> (534)
93-60-7

>  <ALogP> (534)
0.534

>  <Num_H_Acceptors> (534)
3

>  <Num_H_Donors> (534)
0

>  <Num_RotatableBonds> (534)
2

>  <PSA> (534)
0.272

>  <SMILES> (534)
COC(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2545    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (535)
537

>  <Formula> (535)
C6H6N2O

>  <MolWeight> (535)
122.12464

>  <CAT> (535)
F1519

>  <Name> (535)
isonicotinamide

>  <CAS> (535)
1453-82-3

>  <ALogP> (535)
-0.319

>  <Num_H_Acceptors> (535)
2

>  <Num_H_Donors> (535)
1

>  <Num_RotatableBonds> (535)
1

>  <PSA> (535)
0.431

>  <SMILES> (535)
NC(=O)C1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6841    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    4.1634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429    0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (536)
538

>  <Formula> (536)
C9H9FO

>  <MolWeight> (536)
152.1655632

>  <CAT> (536)
F1764

>  <Name> (536)
2-fluorophenylacetone

>  <CAS> (536)
2836-82-0

>  <ALogP> (536)
1.8

>  <Num_H_Acceptors> (536)
1

>  <Num_H_Donors> (536)
0

>  <Num_RotatableBonds> (536)
2

>  <PSA> (536)
0.111

>  <SMILES> (536)
CC(=O)CC1=C(F)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (537)
539

>  <Formula> (537)
C8H9NO3

>  <MolWeight> (537)
167.16196

>  <CAT> (537)
F1568

>  <Name> (537)
2-amino-5-methoxybenzoicacid

>  <CAS> (537)
1755059

>  <ALogP> (537)
0.696

>  <Num_H_Acceptors> (537)
4

>  <Num_H_Donors> (537)
2

>  <Num_RotatableBonds> (537)
2

>  <PSA> (537)
0.418

>  <SMILES> (537)
COC1=CC(C(O)=O)=C(N)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.3918    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    5.5860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2019    6.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1835    6.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (538)
540

>  <Formula> (538)
C5H4N2O3

>  <MolWeight> (538)
140.09686

>  <CAT> (538)
F1510

>  <Name> (538)
4-Nitropyridine N-Oxide

>  <CAS> (538)
1124-33-0

>  <ALogP> (538)
-0.271

>  <Num_H_Acceptors> (538)
3

>  <Num_H_Donors> (538)
0

>  <Num_RotatableBonds> (538)
1

>  <PSA> (538)
0.516

>  <SMILES> (538)
[O-][N+](=O)C1=CC=[N+]([O-])C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4371    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (539)
541

>  <Formula> (539)
C8H9NO2

>  <MolWeight> (539)
151.16256

>  <CAT> (539)
F1541

>  <Name> (539)
methyl2-methylnicotinate

>  <CAS> (539)
65719-09-7

>  <ALogP> (539)
0.817

>  <Num_H_Acceptors> (539)
3

>  <Num_H_Donors> (539)
0

>  <Num_RotatableBonds> (539)
2

>  <PSA> (539)
0.241

>  <SMILES> (539)
COC(=O)C1=CC=CN=C1C

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1685    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    2.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
  7  3  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
  7  9  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (540)
542

>  <Formula> (540)
C8H9NO2

>  <MolWeight> (540)
151.16256

>  <CAT> (540)
F1528

>  <Name> (540)
methyl6-methylnicotinate

>  <CAS> (540)
5470-70-2

>  <ALogP> (540)
0.817

>  <Num_H_Acceptors> (540)
3

>  <Num_H_Donors> (540)
0

>  <Num_RotatableBonds> (540)
2

>  <PSA> (540)
0.241

>  <SMILES> (540)
COC(=O)C1=CN=C(C)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0449    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    2.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    4.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (541)
543

>  <Formula> (541)
C5H6N2O2

>  <MolWeight> (541)
126.11334

>  <CAT> (541)
F1433

>  <Name> (541)
methyl4-imidazolecarboxylate

>  <CAS> (541)
17325-26-7

>  <ALogP> (541)
0.001

>  <Num_H_Acceptors> (541)
3

>  <Num_H_Donors> (541)
1

>  <Num_RotatableBonds> (541)
2

>  <PSA> (541)
0.413

>  <SMILES> (541)
COC(=O)C1=CNC=N1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.5906    4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    5.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    6.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    6.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    7.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
 11  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  6  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (542)
544

>  <Formula> (542)
C10H10O4

>  <MolWeight> (542)
194.184

>  <CAT> (542)
F1753

>  <Name> (542)
methyl5-acetylsalicylate

>  <CAS> (542)
16475-90-4

>  <ALogP> (542)
1.183

>  <Num_H_Acceptors> (542)
4

>  <Num_H_Donors> (542)
1

>  <Num_RotatableBonds> (542)
3

>  <PSA> (542)
0.319

>  <SMILES> (542)
COC(=O)C1=CC(=CC=C1O)C(C)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6301    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    4.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  3  6  2  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (543)
545

>  <Formula> (543)
C8H9NO2

>  <MolWeight> (543)
151.16256

>  <CAT> (543)
F1694

>  <Name> (543)
methyl5-methylnicotinate

>  <CAS> (543)
29681-45-6

>  <ALogP> (543)
1.02

>  <Num_H_Acceptors> (543)
3

>  <Num_H_Donors> (543)
0

>  <Num_RotatableBonds> (543)
2

>  <PSA> (543)
0.24

>  <SMILES> (543)
COC(=O)C1=CC(C)=CN=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    4.2052    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (544)
546

>  <Formula> (544)
C6H5BrO2S

>  <MolWeight> (544)
221.0717

>  <CAT> (544)
F1778

>  <Name> (544)
methyl3-bromothiophene-2-carboxylate

>  <CAS> (544)
26137-08-6

>  <ALogP> (544)
2.387

>  <Num_H_Acceptors> (544)
2

>  <Num_H_Donors> (544)
0

>  <Num_RotatableBonds> (544)
2

>  <PSA> (544)
0.315

>  <SMILES> (544)
COC(=O)C1=C(Br)C=CS1

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8361    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    3.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 11  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (545)
547

>  <Formula> (545)
C9H16O4

>  <MolWeight> (545)
188.22094

>  <CAT> (545)
F1765

>  <Name> (545)
diethyl 2,2-dimethylmalonate

>  <CAS> (545)
1619-62-1

>  <ALogP> (545)
1.634

>  <Num_H_Acceptors> (545)
4

>  <Num_H_Donors> (545)
0

>  <Num_RotatableBonds> (545)
6

>  <PSA> (545)
0.244

>  <SMILES> (545)
CCOC(=O)C(C)(C)C(=O)OCC

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8156    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850    1.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    3.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (546)
548

>  <Formula> (546)
C7H10N2O2

>  <MolWeight> (546)
154.1665

>  <CAT> (546)
F1766

>  <Name> (546)
ethyl5-methyl-1h-imidazole-4-carboxylate

>  <CAS> (546)
51605-32-4

>  <ALogP> (546)
0.495

>  <Num_H_Acceptors> (546)
3

>  <Num_H_Donors> (546)
1

>  <Num_RotatableBonds> (546)
3

>  <PSA> (546)
0.328

>  <SMILES> (546)
CCOC(=O)C1=C(C)N=CN1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (547)
549

>  <Formula> (547)
C8H15NO2

>  <MolWeight> (547)
157.2102

>  <CAT> (547)
F1833

>  <Name> (547)
Ethyl 1-piperidinecarboxylate

>  <CAS> (547)
5325-94-0

>  <ALogP> (547)
1.488

>  <Num_H_Acceptors> (547)
2

>  <Num_H_Donors> (547)
0

>  <Num_RotatableBonds> (547)
2

>  <PSA> (547)
0.173

>  <SMILES> (547)
CCOC(=O)N1CCCCC1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4413    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    3.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
>  <Mol_ID> (548)
550

>  <Formula> (548)
C9H8O3

>  <MolWeight> (548)
164.15802

>  <CAT> (548)
F1695

>  <Name> (548)
methylbenzoylformate

>  <CAS> (548)
15206-55-0

>  <ALogP> (548)
1.571

>  <Num_H_Acceptors> (548)
3

>  <Num_H_Donors> (548)
0

>  <Num_RotatableBonds> (548)
3

>  <PSA> (548)
0.26

>  <SMILES> (548)
COC(=O)C(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6754    1.3078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3475    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    3.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (549)
551

>  <Formula> (549)
C7H10O3

>  <MolWeight> (549)
142.1525

>  <CAT> (549)
F1584

>  <Name> (549)
methyl2-oxocyclopentanecarboxylate

>  <CAS> (549)
10472-24-9

>  <ALogP> (549)
0.689

>  <Num_H_Acceptors> (549)
3

>  <Num_H_Donors> (549)
0

>  <Num_RotatableBonds> (549)
2

>  <PSA> (549)
0.298

>  <SMILES> (549)
COC(=O)C1CCCC1=O

$$$$

csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (550)
552

>  <Formula> (550)
C8H14O3

>  <MolWeight> (550)
158.19496

>  <CAT> (550)
F1696

>  <Name> (550)
methyl3-oxoheptanoate

>  <CAS> (550)
39815-78-6

>  <ALogP> (550)
1.511

>  <Num_H_Acceptors> (550)
3

>  <Num_H_Donors> (550)
0

>  <Num_RotatableBonds> (550)
6

>  <PSA> (550)
0.239

>  <SMILES> (550)
CCCCC(=O)CC(=O)OC

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2816    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    3.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    3.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (551)
553

>  <Formula> (551)
C9H10O2

>  <MolWeight> (551)
150.1745

>  <CAT> (551)
F1609

>  <Name> (551)
Methyl 2-methylbenzoate

>  <CAS> (551)
89-71-4

>  <ALogP> (551)
2.171

>  <Num_H_Acceptors> (551)
2

>  <Num_H_Donors> (551)
0

>  <Num_RotatableBonds> (551)
2

>  <PSA> (551)
0.163

>  <SMILES> (551)
COC(=O)C1=C(C)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8427    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    2.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (552)
554

>  <Formula> (552)
C8H11NO2

>  <MolWeight> (552)
153.17844

>  <CAT> (552)
F1511

>  <Name> (552)
Methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate

>  <CAS> (552)
51856-79-2

>  <ALogP> (552)
1.311

>  <Num_H_Acceptors> (552)
2

>  <Num_H_Donors> (552)
0

>  <Num_RotatableBonds> (552)
3

>  <PSA> (552)
0.186

>  <SMILES> (552)
COC(=O)CC1=CC=CN1C

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6466    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    3.9479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (553)
555

>  <Formula> (553)
C8H7ClO2

>  <MolWeight> (553)
170.59298

>  <CAT> (553)
F1643

>  <Name> (553)
methyl2-chlorobenzoate

>  <CAS> (553)
610-96-8

>  <ALogP> (553)
2.349

>  <Num_H_Acceptors> (553)
2

>  <Num_H_Donors> (553)
0

>  <Num_RotatableBonds> (553)
2

>  <PSA> (553)
0.159

>  <SMILES> (553)
COC(=O)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7196    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    3.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (554)
556

>  <Formula> (554)
C7H8O3

>  <MolWeight> (554)
140.13662

>  <CAT> (554)
F1697

>  <Name> (554)
ethyl2-furoate

>  <CAS> (554)
614-99-3

>  <ALogP> (554)
1.429

>  <Num_H_Acceptors> (554)
2

>  <Num_H_Donors> (554)
0

>  <Num_RotatableBonds> (554)
3

>  <PSA> (554)
0.271

>  <SMILES> (554)
CCOC(=O)C1=CC=CO1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.2960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    2.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    3.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (555)
557

>  <Formula> (555)
C7H12O2

>  <MolWeight> (555)
128.16898

>  <CAT> (555)
F1830

>  <Name> (555)
ethyl 1-Methylcyclopropanecarboxylate

>  <CAS> (555)
71441-76-4

>  <ALogP> (555)
1.544

>  <Num_H_Acceptors> (555)
2

>  <Num_H_Donors> (555)
0

>  <Num_RotatableBonds> (555)
3

>  <PSA> (555)
0.185

>  <SMILES> (555)
CCOC(=O)C1(C)CC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (556)
558

>  <Formula> (556)
C7H6BrNO

>  <MolWeight> (556)
200.03264

>  <CAT> (556)
F1698

>  <Name> (556)
2-bromobenzamide

>  <CAS> (556)
4001-73-4

>  <ALogP> (556)
1.58

>  <Num_H_Acceptors> (556)
1

>  <Num_H_Donors> (556)
1

>  <Num_RotatableBonds> (556)
1

>  <PSA> (556)
0.267

>  <SMILES> (556)
NC(=O)C1=C(Br)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1669    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    3.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (557)
559

>  <Formula> (557)
C7H6ClNO

>  <MolWeight> (557)
155.58164

>  <CAT> (557)
F1610

>  <Name> (557)
2-Chlorobenzamide

>  <CAS> (557)
609-66-5

>  <ALogP> (557)
1.496

>  <Num_H_Acceptors> (557)
1

>  <Num_H_Donors> (557)
1

>  <Num_RotatableBonds> (557)
1

>  <PSA> (557)
0.285

>  <SMILES> (557)
NC(=O)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    3.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    6.1121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (558)
560

>  <Formula> (558)
C8H6F3NO2

>  <MolWeight> (558)
205.1339496

>  <CAT> (558)
F1414

>  <Name> (558)
2-(trifluoromethoxy)benzamide, 98%

>  <CAS> (558)
127979-74-2

>  <ALogP> (558)
2.952

>  <Num_H_Acceptors> (558)
2

>  <Num_H_Donors> (558)
1

>  <Num_RotatableBonds> (558)
3

>  <PSA> (558)
0.291

>  <SMILES> (558)
NC(=O)C1=C(OC(F)(F)F)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0093    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    4.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.8150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (559)
561

>  <Formula> (559)
C7H6FNO

>  <MolWeight> (559)
139.1270432

>  <CAT> (559)
F1699

>  <Name> (559)
2-fluorobenzamide

>  <CAS> (559)
445-28-3

>  <ALogP> (559)
1.037

>  <Num_H_Acceptors> (559)
1

>  <Num_H_Donors> (559)
1

>  <Num_RotatableBonds> (559)
1

>  <PSA> (559)
0.316

>  <SMILES> (559)
NC(=O)C1=C(F)C=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.1927    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    7.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    7.7043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    1.3950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (560)
562

>  <Formula> (560)
C8H6F3NS

>  <MolWeight> (560)
205.2001496

>  <CAT> (560)
F1767

>  <Name> (560)
4-(trifluoromethyl)benzothioamide

>  <CAS> (560)
72505-21-6

>  <ALogP> (560)
2.642

>  <Num_H_Acceptors> (560)
1

>  <Num_H_Donors> (560)
1

>  <Num_RotatableBonds> (560)
2

>  <PSA> (560)
0.321

>  <SMILES> (560)
NC(=S)C1=CC=C(C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0073    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    4.8107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    3.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    5.6173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (561)
563

>  <Formula> (561)
C8H5F4NO

>  <MolWeight> (561)
207.1250128

>  <CAT> (561)
F1415

>  <Name> (561)
4-fluoro-2-(trifluoromethyl)benzamide

>  <CAS> (561)
207919-06-0

>  <ALogP> (561)
1.979

>  <Num_H_Acceptors> (561)
1

>  <Num_H_Donors> (561)
1

>  <Num_RotatableBonds> (561)
2

>  <PSA> (561)
0.244

>  <SMILES> (561)
NC(=O)C1=C(C=C(F)C=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2511    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  6  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
  7 12  2  0  0  0  0
  8  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (562)
564

>  <Formula> (562)
C8H8ClNOS

>  <MolWeight> (562)
201.67322

>  <CAT> (562)
F1846

>  <Name> (562)
2-(4-Chlorophenoxy)thioacetamide

>  <CAS> (562)
35368-44-6

>  <ALogP> (562)
2.199

>  <Num_H_Acceptors> (562)
2

>  <Num_H_Donors> (562)
1

>  <Num_RotatableBonds> (562)
3

>  <PSA> (562)
0.349

>  <SMILES> (562)
NC(=S)COC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8342    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    2.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (563)
565

>  <Formula> (563)
C8H9NO

>  <MolWeight> (563)
135.16316

>  <CAT> (563)
F1768

>  <Name> (563)
p-toluamide

>  <CAS> (563)
619-55-6

>  <ALogP> (563)
1.318

>  <Num_H_Acceptors> (563)
1

>  <Num_H_Donors> (563)
1

>  <Num_RotatableBonds> (563)
1

>  <PSA> (563)
0.292

>  <SMILES> (563)
CC1=CC=C(C=C1)C(N)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2091    0.7001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2091    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    7.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  7  2  2  0  0  0  0
 12  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
>  <Mol_ID> (564)
566

>  <Formula> (564)
C7H6N2O3

>  <MolWeight> (564)
166.13414

>  <CAT> (564)
F1588

>  <Name> (564)
4-nitrobenzamide

>  <CAS> (564)
619-80-7

>  <ALogP> (564)
0.726

>  <Num_H_Acceptors> (564)
3

>  <Num_H_Donors> (564)
1

>  <Num_RotatableBonds> (564)
2

>  <PSA> (564)
0.531

>  <SMILES> (564)
NC(=O)C1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.6980    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    1.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
 10  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  2  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (565)
567

>  <Formula> (565)
C7H8N2O

>  <MolWeight> (565)
136.15122

>  <CAT> (565)
F1416

>  <Name> (565)
4-aminobenzamide

>  <CAS> (565)
2835-68-9

>  <ALogP> (565)
0.085

>  <Num_H_Acceptors> (565)
2

>  <Num_H_Donors> (565)
2

>  <Num_RotatableBonds> (565)
1

>  <PSA> (565)
0.472

>  <SMILES> (565)
NC(=O)C1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  9  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (566)
568

>  <Formula> (566)
C6H6N2O

>  <MolWeight> (566)
122.12464

>  <CAT> (566)
F1540

>  <Name> (566)
nicotinamide

>  <CAS> (566)
98-92-0

>  <ALogP> (566)
-0.319

>  <Num_H_Acceptors> (566)
2

>  <Num_H_Donors> (566)
1

>  <Num_RotatableBonds> (566)
1

>  <PSA> (566)
0.431

>  <SMILES> (566)
NC(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0188    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (567)
569

>  <Formula> (567)
C7H7NO

>  <MolWeight> (567)
121.13658

>  <CAT> (567)
F1611

>  <Name> (567)
Benzamide

>  <CAS> (567)
55-21-0

>  <ALogP> (567)
0.832

>  <Num_H_Acceptors> (567)
1

>  <Num_H_Donors> (567)
1

>  <Num_RotatableBonds> (567)
1

>  <PSA> (567)
0.337

>  <SMILES> (567)
NC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    2.4170    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (568)
570

>  <Formula> (568)
C9H11NO

>  <MolWeight> (568)
149.18974

>  <CAT> (568)
F1644

>  <Name> (568)
n,n-dimethylbenzamide

>  <CAS> (568)
611-74-5

>  <ALogP> (568)
1.243

>  <Num_H_Acceptors> (568)
1

>  <Num_H_Donors> (568)
0

>  <Num_RotatableBonds> (568)
1

>  <PSA> (568)
0.122

>  <SMILES> (568)
CN(C)C(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    4.1998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.1998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (569)
571

>  <Formula> (569)
C8H6F3NO

>  <MolWeight> (569)
189.1345496

>  <CAT> (569)
F1612

>  <Name> (569)
2-(Trifluoromethyl)benzamide

>  <CAS> (569)
360-64-5

>  <ALogP> (569)
1.774

>  <Num_H_Acceptors> (569)
1

>  <Num_H_Donors> (569)
1

>  <Num_RotatableBonds> (569)
2

>  <PSA> (569)
0.256

>  <SMILES> (569)
NC(=O)C1=C(C=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.7499    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9999    1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  9  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (570)
572

>  <Formula> (570)
C6H6N2S

>  <MolWeight> (570)
138.19024

>  <CAT> (570)
F1532

>  <Name> (570)
thionicotinamide

>  <CAS> (570)
4621-66-3

>  <ALogP> (570)
0.549

>  <Num_H_Acceptors> (570)
2

>  <Num_H_Donors> (570)
1

>  <Num_RotatableBonds> (570)
1

>  <PSA> (570)
0.497

>  <SMILES> (570)
NC(=S)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0092    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2130    5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2193    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (571)
573

>  <Formula> (571)
C7H6ClNS

>  <MolWeight> (571)
171.64724

>  <CAT> (571)
F1557

>  <Name> (571)
4-chlorobenzene-1-carbothioamide

>  <CAS> (571)
2521-24-6

>  <ALogP> (571)
2.364

>  <Num_H_Acceptors> (571)
1

>  <Num_H_Donors> (571)
1

>  <Num_RotatableBonds> (571)
1

>  <PSA> (571)
0.354

>  <SMILES> (571)
NC(=S)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.6163    1.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    2.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3187    2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7208    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
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  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (572)
574

>  <Formula> (572)
C8H16N2O2

>  <MolWeight> (572)
172.22484

>  <CAT> (572)
F1395

>  <Name> (572)
ethyl4-amino-1-piperidinecarboxylate

>  <CAS> (572)
58859-46-4

>  <ALogP> (572)
-0.286

>  <Num_H_Acceptors> (572)
3

>  <Num_H_Donors> (572)
1

>  <Num_RotatableBonds> (572)
2

>  <PSA> (572)
0.295

>  <SMILES> (572)
CCOC(=O)N1CCC(N)CC1

$$$$

csChFnd80/01132309412D

 13 11  0  0  0  0  0  0  0  0999 V2000
    4.8485    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4358    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    4.8811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  3  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (573)
575

>  <Formula> (573)
C7H14ClNO4

>  <MolWeight> (573)
211.64336

>  <CAT> (573)
F1574

>  <Name> (573)
diethylaminomalonatehydrochloride

>  <CAS> (573)
13433-00-6

>  <ALogP> (573)
0.194

>  <Num_H_Acceptors> (573)
5

>  <Num_H_Donors> (573)
1

>  <Num_RotatableBonds> (573)
6

>  <PSA> (573)
0.334

>  <SMILES> (573)
Cl.CCOC(=O)C(N)C(=O)OCC

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4418    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
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  4  2  1  0  0  0  0
  2  5  1  6  0  0  0
  7  4  2  0  0  0  0
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 11  7  1  0  0  0  0
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 12 10  1  0  0  0  0
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M  END
>  <Mol_ID> (574)
576

>  <Formula> (574)
C9H12ClNO2

>  <MolWeight> (574)
201.65008

>  <CAT> (574)
F1613

>  <Name> (574)
D-(-)-2-Phenylglycine Methyl Ester Hydrochloride

>  <CAS> (574)
19883-41-1

>  <ALogP> (574)
1.16

>  <Num_H_Acceptors> (574)
3

>  <Num_H_Donors> (574)
1

>  <Num_RotatableBonds> (574)
3

>  <PSA> (574)
0.241

>  <SMILES> (574)
Cl.COC(=O)[C@H](N)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    5.6367    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (575)
577

>  <Formula> (575)
C7H15NO3

>  <MolWeight> (575)
161.1989

>  <CAT> (575)
F1581

>  <Name> (575)
n-boc-ethanolamine

>  <CAS> (575)
26690-80-2

>  <ALogP> (575)
0.408

>  <Num_H_Acceptors> (575)
3

>  <Num_H_Donors> (575)
2

>  <Num_RotatableBonds> (575)
4

>  <PSA> (575)
0.31

>  <SMILES> (575)
CC(C)(C)OC(=O)NCCO

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (576)
578

>  <Formula> (576)
C8H8O

>  <MolWeight> (576)
120.14852

>  <CAT> (576)
F1538

>  <Name> (576)
acetophenone

>  <CAS> (576)
98-86-2

>  <ALogP> (576)
1.569

>  <Num_H_Acceptors> (576)
1

>  <Num_H_Donors> (576)
0

>  <Num_RotatableBonds> (576)
1

>  <PSA> (576)
0.132

>  <SMILES> (576)
CC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2273    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    2.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (577)
579

>  <Formula> (577)
C9H10O2

>  <MolWeight> (577)
150.1745

>  <CAT> (577)
F1769

>  <Name> (577)
4-methoxyacetophenone

>  <CAS> (577)
100-06-1

>  <ALogP> (577)
1.553

>  <Num_H_Acceptors> (577)
2

>  <Num_H_Donors> (577)
0

>  <Num_RotatableBonds> (577)
2

>  <PSA> (577)
0.163

>  <SMILES> (577)
COC1=CC=C(C=C1)C(C)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4237    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (578)
580

>  <Formula> (578)
C8H6F2O

>  <MolWeight> (578)
156.1294464

>  <CAT> (578)
F1435

>  <Name> (578)
2,6-difluoroacetophenone

>  <CAS> (578)
13670-99-0

>  <ALogP> (578)
1.98

>  <Num_H_Acceptors> (578)
1

>  <Num_H_Donors> (578)
0

>  <Num_RotatableBonds> (578)
1

>  <PSA> (578)
0.117

>  <SMILES> (578)
CC(=O)C1=C(F)C=CC=C1F

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (579)
581

>  <Formula> (579)
C8H9NO4S

>  <MolWeight> (579)
215.22636

>  <CAT> (579)
F1614

>  <Name> (579)
2-(Methoxycarbonyl)benzenesulfonamide

>  <CAS> (579)
57683-71-3

>  <ALogP> (579)
0.39

>  <Num_H_Acceptors> (579)
4

>  <Num_H_Donors> (579)
1

>  <Num_RotatableBonds> (579)
3

>  <PSA> (579)
0.471

>  <SMILES> (579)
COC(=O)C1=CC=CC=C1S(N)(=O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.3737    2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    3.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    4.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (580)
582

>  <Formula> (580)
C8H8O4

>  <MolWeight> (580)
168.14672

>  <CAT> (580)
F1456

>  <Name> (580)
methyl2,5-dihydroxybenzoate

>  <CAS> (580)
2150-46-1

>  <ALogP> (580)
1.201

>  <Num_H_Acceptors> (580)
4

>  <Num_H_Donors> (580)
2

>  <Num_RotatableBonds> (580)
2

>  <PSA> (580)
0.397

>  <SMILES> (580)
COC(=O)C1=C(O)C=CC(O)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6466    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    3.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    3.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (581)
583

>  <Formula> (581)
C8H8O3

>  <MolWeight> (581)
152.14732

>  <CAT> (581)
F1578

>  <Name> (581)
methyl salicylate

>  <CAS> (581)
119-36-8

>  <ALogP> (581)
1.443

>  <Num_H_Acceptors> (581)
3

>  <Num_H_Donors> (581)
1

>  <Num_RotatableBonds> (581)
2

>  <PSA> (581)
0.3

>  <SMILES> (581)
COC(=O)C1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.1890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (582)
584

>  <Formula> (582)
C8H5NO2

>  <MolWeight> (582)
147.1308

>  <CAT> (582)
F1513

>  <Name> (582)
phthalimide

>  <CAS> (582)
85-41-6

>  <ALogP> (582)
0.656

>  <Num_H_Acceptors> (582)
2

>  <Num_H_Donors> (582)
1

>  <Num_RotatableBonds> (582)
0

>  <PSA> (582)
0.348

>  <SMILES> (582)
O=C1NC(=O)C2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8293    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    3.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    3.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  2  0  0  0  0
 14 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
>  <Mol_ID> (583)
585

>  <Formula> (583)
C13H10O2

>  <MolWeight> (583)
198.2173

>  <CAT> (583)
F1770

>  <Name> (583)
3-hydroxybenzophenone

>  <CAS> (583)
13020-57-0

>  <ALogP> (583)
2.992

>  <Num_H_Acceptors> (583)
2

>  <Num_H_Donors> (583)
1

>  <Num_RotatableBonds> (583)
2

>  <PSA> (583)
0.194

>  <SMILES> (583)
OC1=CC(=CC=C1)C(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2214    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (584)
586

>  <Formula> (584)
C10H12O

>  <MolWeight> (584)
148.20168

>  <CAT> (584)
F1701

>  <Name> (584)
4-methylpropiophenone

>  <CAS> (584)
5337-93-9

>  <ALogP> (584)
2.723

>  <Num_H_Acceptors> (584)
1

>  <Num_H_Donors> (584)
0

>  <Num_RotatableBonds> (584)
2

>  <PSA> (584)
0.104

>  <SMILES> (584)
CCC(=O)C1=CC=C(C)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1036    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
  6  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (585)
587

>  <Formula> (585)
C10H12O2

>  <MolWeight> (585)
164.20108

>  <CAT> (585)
F1529

>  <Name> (585)
4-methoxypropiophenone 99%

>  <CAS> (585)
121-97-1

>  <ALogP> (585)
2.22

>  <Num_H_Acceptors> (585)
2

>  <Num_H_Donors> (585)
0

>  <Num_RotatableBonds> (585)
3

>  <PSA> (585)
0.148

>  <SMILES> (585)
CCC(=O)C1=CC=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4029    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    3.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (586)
588

>  <Formula> (586)
C9H9ClO

>  <MolWeight> (586)
168.62016

>  <CAT> (586)
F1702

>  <Name> (586)
3-chloropropiophenone

>  <CAS> (586)
34841-35-5

>  <ALogP> (586)
2.901

>  <Num_H_Acceptors> (586)
1

>  <Num_H_Donors> (586)
0

>  <Num_RotatableBonds> (586)
2

>  <PSA> (586)
0.102

>  <SMILES> (586)
CCC(=O)C1=CC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3231    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (587)
589

>  <Formula> (587)
C8H7ClO

>  <MolWeight> (587)
154.59358

>  <CAT> (587)
F1703

>  <Name> (587)
3-chloroacetophenone

>  <CAS> (587)
36196

>  <ALogP> (587)
2.234

>  <Num_H_Acceptors> (587)
1

>  <Num_H_Donors> (587)
0

>  <Num_RotatableBonds> (587)
1

>  <PSA> (587)
0.112

>  <SMILES> (587)
CC(=O)C1=CC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1969    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    3.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (588)
590

>  <Formula> (588)
C9H10O2

>  <MolWeight> (588)
150.1745

>  <CAT> (588)
F1771

>  <Name> (588)
4-hydroxy-2-methylacetophenone

>  <CAS> (588)
875-59-2

>  <ALogP> (588)
1.814

>  <Num_H_Acceptors> (588)
2

>  <Num_H_Donors> (588)
1

>  <Num_RotatableBonds> (588)
1

>  <PSA> (588)
0.231

>  <SMILES> (588)
CC(=O)C1=C(C)C=C(O)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    5.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (589)
591

>  <Formula> (589)
C4H4ClN3

>  <MolWeight> (589)
129.54766

>  <CAT> (589)
F1514

>  <Name> (589)
3-amino-6-chloropyridazine

>  <CAS> (589)
5469-69-2

>  <ALogP> (589)
0.878

>  <Num_H_Acceptors> (589)
3

>  <Num_H_Donors> (589)
1

>  <Num_RotatableBonds> (589)
0

>  <PSA> (589)
0.413

>  <SMILES> (589)
NC1=NN=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6447    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  4  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (590)
592

>  <Formula> (590)
C8H6F2O

>  <MolWeight> (590)
156.1294464

>  <CAT> (590)
F1704

>  <Name> (590)
2,4-difluoroacetophenone

>  <CAS> (590)
364-83-0

>  <ALogP> (590)
1.98

>  <Num_H_Acceptors> (590)
1

>  <Num_H_Donors> (590)
0

>  <Num_RotatableBonds> (590)
1

>  <PSA> (590)
0.117

>  <SMILES> (590)
CC(=O)C1=C(F)C=C(F)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.2074    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  3  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  6  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (591)
593

>  <Formula> (591)
C7H7NO

>  <MolWeight> (591)
121.13658

>  <CAT> (591)
F1436

>  <Name> (591)
3-acetylpyridine

>  <CAS> (591)
350-03-8

>  <ALogP> (591)
0.419

>  <Num_H_Acceptors> (591)
2

>  <Num_H_Donors> (591)
0

>  <Num_RotatableBonds> (591)
1

>  <PSA> (591)
0.229

>  <SMILES> (591)
CC(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (592)
594

>  <Formula> (592)
C7H7NO

>  <MolWeight> (592)
121.13658

>  <CAT> (592)
F1579

>  <Name> (592)
(e)-benzaldehyde oxime

>  <CAS> (592)
622-31-1

>  <ALogP> (592)
1.656

>  <Num_H_Acceptors> (592)
2

>  <Num_H_Donors> (592)
1

>  <Num_RotatableBonds> (592)
1

>  <PSA> (592)
0.261

>  <SMILES> (592)
O\N=C\C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6326    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6730    0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    4.9029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (593)
595

>  <Formula> (593)
C6H14ClNO2

>  <MolWeight> (593)
167.63386

>  <CAT> (593)
F1418

>  <Name> (593)
l-valinemethylesterhydrochloride

>  <CAS> (593)
6306-52-1

>  <ALogP> (593)
0.768

>  <Num_H_Acceptors> (593)
3

>  <Num_H_Donors> (593)
1

>  <Num_RotatableBonds> (593)
3

>  <PSA> (593)
0.262

>  <SMILES> (593)
Cl.COC(=O)[C@@H](N)C(C)C

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2995    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    3.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    3.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    4.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    5.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Mol_ID> (594)
596

>  <Formula> (594)
C9H11NO4

>  <MolWeight> (594)
197.18794

>  <CAT> (594)
F1572

>  <Name> (594)
2-amino-4,5-dimethoxybenzoicacid

>  <CAS> (594)
5653-40-7

>  <ALogP> (594)
0.68

>  <Num_H_Acceptors> (594)
5

>  <Num_H_Donors> (594)
2

>  <Num_RotatableBonds> (594)
3

>  <PSA> (594)
0.397

>  <SMILES> (594)
COC1=CC(N)=C(C=C1OC)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3956    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    5.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    5.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
 11  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (595)
597

>  <Formula> (595)
C9H10O4

>  <MolWeight> (595)
182.1733

>  <CAT> (595)
F1705

>  <Name> (595)
3,5-dimethoxybenzoicacid

>  <CAS> (595)
1132-21-4

>  <ALogP> (595)
1.426

>  <Num_H_Acceptors> (595)
4

>  <Num_H_Donors> (595)
1

>  <Num_RotatableBonds> (595)
3

>  <PSA> (595)
0.297

>  <SMILES> (595)
COC1=CC(=CC(OC)=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (596)
598

>  <Formula> (596)
C8H8O3

>  <MolWeight> (596)
152.14732

>  <CAT> (596)
F1646

>  <Name> (596)
2-methoxybenzoicacid

>  <CAS> (596)
579-75-9

>  <ALogP> (596)
1.443

>  <Num_H_Acceptors> (596)
3

>  <Num_H_Donors> (596)
1

>  <Num_RotatableBonds> (596)
2

>  <PSA> (596)
0.3

>  <SMILES> (596)
COC1=C(C=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.9432    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446    1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  4  1  0  0  0  0
  6  2  2  0  0  0  0
 13  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
  9 11  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
>  <Mol_ID> (597)
599

>  <Formula> (597)
C9H9NO3

>  <MolWeight> (597)
179.17266

>  <CAT> (597)
F1706

>  <Name> (597)
4-acetamidobenzoicacid

>  <CAS> (597)
556-08-1

>  <ALogP> (597)
0.58

>  <Num_H_Acceptors> (597)
3

>  <Num_H_Donors> (597)
2

>  <Num_RotatableBonds> (597)
2

>  <PSA> (597)
0.368

>  <SMILES> (597)
CC(=O)NC1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2201    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (598)
600

>  <Formula> (598)
C9H11NO2

>  <MolWeight> (598)
165.18914

>  <CAT> (598)
F1707

>  <Name> (598)
3-(dimethylamino)benzoicacid

>  <CAS> (598)
99-64-9

>  <ALogP> (598)
1.622

>  <Num_H_Acceptors> (598)
3

>  <Num_H_Donors> (598)
1

>  <Num_RotatableBonds> (598)
2

>  <PSA> (598)
0.228

>  <SMILES> (598)
CN(C)C1=CC=CC(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (599)
601

>  <Formula> (599)
C5H12N2O2

>  <MolWeight> (599)
132.16098

>  <CAT> (599)
F1708

>  <Name> (599)
1-boc hydrazine

>  <CAS> (599)
870-46-2

>  <ALogP> (599)
0.25

>  <Num_H_Acceptors> (599)
3

>  <Num_H_Donors> (599)
2

>  <Num_RotatableBonds> (599)
2

>  <PSA> (599)
0.407

>  <SMILES> (599)
CC(C)(C)OC(=O)NN

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4276    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
>  <Mol_ID> (600)
602

>  <Formula> (600)
C7H7FO

>  <MolWeight> (600)
126.1282832

>  <CAT> (600)
F1772

>  <Name> (600)
4-fluoro-2-methylphenol

>  <CAS> (600)
452-72-2

>  <ALogP> (600)
2.279

>  <Num_H_Acceptors> (600)
1

>  <Num_H_Donors> (600)
1

>  <Num_RotatableBonds> (600)
0

>  <PSA> (600)
0.161

>  <SMILES> (600)
CC1=CC(F)=CC=C1O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7520    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (601)
603

>  <Formula> (601)
C9H12O

>  <MolWeight> (601)
136.19098

>  <CAT> (601)
F1565

>  <Name> (601)
3-phenyl-1-propanol

>  <CAS> (601)
122-97-4

>  <ALogP> (601)
2.002

>  <Num_H_Acceptors> (601)
1

>  <Num_H_Donors> (601)
1

>  <Num_RotatableBonds> (601)
3

>  <PSA> (601)
0.137

>  <SMILES> (601)
OCCCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6229    7.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    5.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    4.1693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (602)
604

>  <Formula> (602)
C8H5F3O2

>  <MolWeight> (602)
190.1193096

>  <CAT> (602)
F1773

>  <Name> (602)
2,4,6-trifluorophenylacetic acid

>  <CAS> (602)
209991-63-9

>  <ALogP> (602)
2.111

>  <Num_H_Acceptors> (602)
2

>  <Num_H_Donors> (602)
1

>  <Num_RotatableBonds> (602)
2

>  <PSA> (602)
0.227

>  <SMILES> (602)
OC(=O)CC1=C(F)C=C(F)C=C1F

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.7360    6.2871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3111    6.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    4.1050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    5.5871    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (603)
605

>  <Formula> (603)
C6H2F3NO2

>  <MolWeight> (603)
177.0807896

>  <CAT> (603)
F1709

>  <Name> (603)
2,4,6-trifluoronitrobenzene

>  <CAS> (603)
315-14-0

>  <ALogP> (603)
2.34

>  <Num_H_Acceptors> (603)
2

>  <Num_H_Donors> (603)
0

>  <Num_RotatableBonds> (603)
1

>  <PSA> (603)
0.307

>  <SMILES> (603)
[O-][N+](=O)C1=C(F)C=C(F)C=C1F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6224    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.2928    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (604)
606

>  <Formula> (604)
C9H13N

>  <MolWeight> (604)
135.20622

>  <CAT> (604)
F1857

>  <Name> (604)
1-Phenylpropan-1-amine

>  <CAS> (604)
2941-20-0

>  <ALogP> (604)
1.837

>  <Num_H_Acceptors> (604)
1

>  <Num_H_Donors> (604)
1

>  <Num_RotatableBonds> (604)
2

>  <PSA> (604)
0.17

>  <SMILES> (604)
CCC(N)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.7455    0.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    0.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  3  9  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (605)
607

>  <Formula> (605)
C10H20N2

>  <MolWeight> (605)
168.2792

>  <CAT> (605)
F1520

>  <Name> (605)
4-piperidinopiperidine

>  <CAS> (605)
4897-50-1

>  <ALogP> (605)
0.812

>  <Num_H_Acceptors> (605)
2

>  <Num_H_Donors> (605)
1

>  <Num_RotatableBonds> (605)
1

>  <PSA> (605)
0.086

>  <SMILES> (605)
C1CCN(CC1)C1CCNCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7084    1.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1133    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (606)
609

>  <Formula> (606)
C6H5NO3

>  <MolWeight> (606)
139.1088

>  <CAT> (606)
F1457

>  <Name> (606)
4-nitrophenol (0.25% in water) [for ph determination]

>  <CAS> (606)
100-02-7

>  <ALogP> (606)
1.482

>  <Num_H_Acceptors> (606)
3

>  <Num_H_Donors> (606)
1

>  <Num_RotatableBonds> (606)
1

>  <PSA> (606)
0.482

>  <SMILES> (606)
OC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2173    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    5.5910    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    6.3014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1913    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (607)
610

>  <Formula> (607)
C6H3F2NO2

>  <MolWeight> (607)
159.0903264

>  <CAT> (607)
F1711

>  <Name> (607)
2,4-difluoronitrobenzene

>  <CAS> (607)
446-35-5

>  <ALogP> (607)
2.135

>  <Num_H_Acceptors> (607)
2

>  <Num_H_Donors> (607)
0

>  <Num_RotatableBonds> (607)
1

>  <PSA> (607)
0.326

>  <SMILES> (607)
[O-][N+](=O)C1=CC=C(F)C=C1F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4190    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    3.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  9  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (608)
611

>  <Formula> (608)
C7H10O4

>  <MolWeight> (608)
158.1519

>  <CAT> (608)
F1593

>  <Name> (608)
Dimethyl 1,1-Cyclopropanedicarboxylate

>  <CAS> (608)
6914-71-2

>  <ALogP> (608)
0.564

>  <Num_H_Acceptors> (608)
4

>  <Num_H_Donors> (608)
0

>  <Num_RotatableBonds> (608)
4

>  <PSA> (608)
0.323

>  <SMILES> (608)
COC(=O)C1(CC1)C(=O)OC

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (609)
612

>  <Formula> (609)
C7H7ClN2S

>  <MolWeight> (609)
186.66188

>  <CAT> (609)
F1647

>  <Name> (609)
n-(2-chlorophenyl)thiourea

>  <CAS> (609)
5344-82-1

>  <ALogP> (609)
2.744

>  <Num_H_Acceptors> (609)
1

>  <Num_H_Donors> (609)
2

>  <Num_RotatableBonds> (609)
2

>  <PSA> (609)
0.396

>  <SMILES> (609)
NC(=S)NC1=CC=CC=C1Cl

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (610)
613

>  <Formula> (610)
C8H11N

>  <MolWeight> (610)
121.17964

>  <CAT> (610)
F1569

>  <Name> (610)
2,3,5-trimethylpyridine

>  <CAS> (610)
695-98-7

>  <ALogP> (610)
1.934

>  <Num_H_Acceptors> (610)
1

>  <Num_H_Donors> (610)
0

>  <Num_RotatableBonds> (610)
0

>  <PSA> (610)
0.089

>  <SMILES> (610)
CC1=CN=C(C)C(C)=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2090    0.6999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2090    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    6.2997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (611)
614

>  <Formula> (611)
C6H4FNO2

>  <MolWeight> (611)
141.0998632

>  <CAT> (611)
F1712

>  <Name> (611)
4-fluoronitrobenzene

>  <CAS> (611)
350-46-9

>  <ALogP> (611)
1.929

>  <Num_H_Acceptors> (611)
2

>  <Num_H_Donors> (611)
0

>  <Num_RotatableBonds> (611)
1

>  <PSA> (611)
0.347

>  <SMILES> (611)
[O-][N+](=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.7871    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4215    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6281    2.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 12  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (612)
615

>  <Formula> (612)
C9H7NO2

>  <MolWeight> (612)
161.15738

>  <CAT> (612)
F1437

>  <Name> (612)
8-hydroxyquinoline-n-oxide

>  <CAS> (612)
1127-45-3

>  <ALogP> (612)
0.93

>  <Num_H_Acceptors> (612)
2

>  <Num_H_Donors> (612)
1

>  <Num_RotatableBonds> (612)
0

>  <PSA> (612)
0.299

>  <SMILES> (612)
OC1=CC=CC2=CC=C[N+]([O-])=C12

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.1159    1.1159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626    3.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    3.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    3.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
 10  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  5  2  0  0  0  0
 12  5  1  0  0  0  0
 14  7  1  0  0  0  0
 13  8  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (613)
616

>  <Formula> (613)
C9H10O4S

>  <MolWeight> (613)
214.2383

>  <CAT> (613)
F1713

>  <Name> (613)
4-(methylsulfonyl)phenylaceticacid

>  <CAS> (613)
90536-66-6

>  <ALogP> (613)
1.02

>  <Num_H_Acceptors> (613)
4

>  <Num_H_Donors> (613)
1

>  <Num_RotatableBonds> (613)
3

>  <PSA> (613)
0.4

>  <SMILES> (613)
CS(=O)(=O)C1=CC=C(CC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5110    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    4.2312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    4.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    6.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (614)
617

>  <Formula> (614)
C11H14ClFN2

>  <MolWeight> (614)
228.6936632

>  <CAT> (614)
F1858

>  <Name> (614)
1-(2-CHLORO-6-FLUOROBENZYL)PIPERAZINE

>  <CAS> (614)
215655-20-2

>  <ALogP> (614)
2.194

>  <Num_H_Acceptors> (614)
2

>  <Num_H_Donors> (614)
1

>  <Num_RotatableBonds> (614)
2

>  <PSA> (614)
0.071

>  <SMILES> (614)
FC1=CC=CC(Cl)=C1CN1CCNCC1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2441    0.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  6  2  0  0  0  0
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (615)
618

>  <Formula> (615)
C5H7N3O

>  <MolWeight> (615)
125.12858

>  <CAT> (615)
F1714

>  <Name> (615)
4-amino-6-methoxypyrimidine

>  <CAS> (615)
696-45-7

>  <ALogP> (615)
0.366

>  <Num_H_Acceptors> (615)
4

>  <Num_H_Donors> (615)
1

>  <Num_RotatableBonds> (615)
1

>  <PSA> (615)
0.443

>  <SMILES> (615)
COC1=CC(N)=NC=N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6408    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 12  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  5  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (616)
619

>  <Formula> (616)
C8H6Cl2O2

>  <MolWeight> (616)
205.03804

>  <CAT> (616)
F1715

>  <Name> (616)
2,6-dichlorophenylaceticacid

>  <CAS> (616)
6575-24-2

>  <ALogP> (616)
2.823

>  <Num_H_Acceptors> (616)
2

>  <Num_H_Donors> (616)
1

>  <Num_RotatableBonds> (616)
2

>  <PSA> (616)
0.201

>  <SMILES> (616)
OC(=O)CC1=C(Cl)C=CC=C1Cl

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.5609    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    2.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (617)
620

>  <Formula> (617)
C9H16O4

>  <MolWeight> (617)
188.22094

>  <CAT> (617)
F1438

>  <Name> (617)
tert-butyl ethyl malonate

>  <CAS> (617)
32864-38-3

>  <ALogP> (617)
1.337

>  <Num_H_Acceptors> (617)
4

>  <Num_H_Donors> (617)
0

>  <Num_RotatableBonds> (617)
6

>  <PSA> (617)
0.243

>  <SMILES> (617)
CCOC(=O)CC(=O)OC(C)(C)C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.1576    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    2.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (618)
621

>  <Formula> (618)
C7H7NO2

>  <MolWeight> (618)
137.13598

>  <CAT> (618)
F1439

>  <Name> (618)
methylisonicotinate

>  <CAS> (618)
204423

>  <ALogP> (618)
0.534

>  <Num_H_Acceptors> (618)
3

>  <Num_H_Donors> (618)
0

>  <Num_RotatableBonds> (618)
2

>  <PSA> (618)
0.272

>  <SMILES> (618)
COC(=O)C1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1920    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.6193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    4.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    2.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (619)
622

>  <Formula> (619)
C8H7F4N

>  <MolWeight> (619)
193.1414928

>  <CAT> (619)
F1648

>  <Name> (619)
2-fluoro-6-(trifluoromethyl)benzylamine

>  <CAS> (619)
239087-06-0

>  <ALogP> (619)
2.083

>  <Num_H_Acceptors> (619)
1

>  <Num_H_Donors> (619)
1

>  <Num_RotatableBonds> (619)
2

>  <PSA> (619)
0.154

>  <SMILES> (619)
NCC1=C(C=CC=C1F)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4256    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <Mol_ID> (620)
623

>  <Formula> (620)
C8H11NO

>  <MolWeight> (620)
137.17904

>  <CAT> (620)
F1774

>  <Name> (620)
5-methoxy-2-methylaniline

>  <CAS> (620)
50868-72-9

>  <ALogP> (620)
1.553

>  <Num_H_Acceptors> (620)
2

>  <Num_H_Donors> (620)
1

>  <Num_RotatableBonds> (620)
1

>  <PSA> (620)
0.228

>  <SMILES> (620)
COC1=CC(N)=C(C)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4268    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    5.6018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (621)
624

>  <Formula> (621)
C8H9ClO2

>  <MolWeight> (621)
172.60886

>  <CAT> (621)
F1716

>  <Name> (621)
5-chloro-1,3-dimethoxybenzene

>  <CAS> (621)
7051-16-3

>  <ALogP> (621)
2.461

>  <Num_H_Acceptors> (621)
2

>  <Num_H_Donors> (621)
0

>  <Num_RotatableBonds> (621)
2

>  <PSA> (621)
0.107

>  <SMILES> (621)
COC1=CC(OC)=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1144    1.1185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    2.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5384    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    3.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    1.6676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (622)
625

>  <Formula> (622)
C8H12ClNO2S

>  <MolWeight> (622)
221.70438

>  <CAT> (622)
F1775

>  <Name> (622)
4-methylsulfonylbenzylaminehydrochloride

>  <CAS> (622)
98593-51-2

>  <ALogP> (622)
0.843

>  <Num_H_Acceptors> (622)
3

>  <Num_H_Donors> (622)
1

>  <Num_RotatableBonds> (622)
2

>  <PSA> (622)
0.309

>  <SMILES> (622)
Cl.CS(=O)(=O)C1=CC=C(CN)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4099    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6271    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    6.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  0  0  0  0
  9  5  2  0  0  0  0
  6  7  2  0  0  0  0
  9  6  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
>  <Mol_ID> (623)
626

>  <Formula> (623)
C10H12O2

>  <MolWeight> (623)
164.20108

>  <CAT> (623)
F1649

>  <Name> (623)
3,5-dimethylphenylaceticacid

>  <CAS> (623)
42288-46-0

>  <ALogP> (623)
2.467

>  <Num_H_Acceptors> (623)
2

>  <Num_H_Donors> (623)
1

>  <Num_RotatableBonds> (623)
2

>  <PSA> (623)
0.21

>  <SMILES> (623)
CC1=CC(CC(O)=O)=CC(C)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2521    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  2  7  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (624)
627

>  <Formula> (624)
C7H7FO

>  <MolWeight> (624)
126.1282832

>  <CAT> (624)
F1441

>  <Name> (624)
4-fluoroanisole

>  <CAS> (624)
459-60-9

>  <ALogP> (624)
2.019

>  <Num_H_Acceptors> (624)
1

>  <Num_H_Donors> (624)
0

>  <Num_RotatableBonds> (624)
1

>  <PSA> (624)
0.073

>  <SMILES> (624)
COC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2501    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.7504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  4 10  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (625)
628

>  <Formula> (625)
C6H3ClF3N

>  <MolWeight> (625)
181.5429296

>  <CAT> (625)
F1582

>  <Name> (625)
2-chloro-3-trifluoromethylpyridine

>  <CAS> (625)
65753-47-1

>  <ALogP> (625)
2.495

>  <Num_H_Acceptors> (625)
1

>  <Num_H_Donors> (625)
0

>  <Num_RotatableBonds> (625)
1

>  <PSA> (625)
0.086

>  <SMILES> (625)
FC(F)(F)C1=CC=CN=C1Cl

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8395    3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    1.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (626)
629

>  <Formula> (626)
C8H9NO4

>  <MolWeight> (626)
183.16136

>  <CAT> (626)
F2028

>  <Name> (626)
2,6-Dimethoxypyridine-3-carboxylic acid

>  <CAS> (626)
16727-43-8

>  <ALogP> (626)
1.354

>  <Num_H_Acceptors> (626)
5

>  <Num_H_Donors> (626)
1

>  <Num_RotatableBonds> (626)
3

>  <PSA> (626)
0.364

>  <SMILES> (626)
COC1=NC(OC)=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2126    6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    6.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    2.0633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    6.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
 10  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  4  2  0  0  0  0
  9  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  8  2  0  0  0  0
 11  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (627)
630

>  <Formula> (627)
C8H7FO3

>  <MolWeight> (627)
170.1377832

>  <CAT> (627)
F1516

>  <Name> (627)
3-fluoro-4-methoxybenzoicacid

>  <CAS> (627)
403-20-3

>  <ALogP> (627)
1.648

>  <Num_H_Acceptors> (627)
3

>  <Num_H_Donors> (627)
1

>  <Num_RotatableBonds> (627)
2

>  <PSA> (627)
0.284

>  <SMILES> (627)
COC1=CC=C(C=C1F)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    4.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    3.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    3.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
 12  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  5  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (628)
631

>  <Formula> (628)
C8H6F2O2

>  <MolWeight> (628)
172.1288464

>  <CAT> (628)
F1594

>  <Name> (628)
2,6-Difluorophenylacetic acid

>  <CAS> (628)
85068-28-6

>  <ALogP> (628)
1.905

>  <Num_H_Acceptors> (628)
2

>  <Num_H_Donors> (628)
1

>  <Num_RotatableBonds> (628)
2

>  <PSA> (628)
0.239

>  <SMILES> (628)
OC(=O)CC1=C(F)C=CC=C1F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0019    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    5.4753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    5.1294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    5.1226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.0034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (629)
632

>  <Formula> (629)
C5H2ClF3N2

>  <MolWeight> (629)
182.5309896

>  <CAT> (629)
F1754

>  <Name> (629)
2-chloro-4-(trifluoromethyl)pyrimidine

>  <CAS> (629)
33034-67-2

>  <ALogP> (629)
2.277

>  <Num_H_Acceptors> (629)
2

>  <Num_H_Donors> (629)
0

>  <Num_RotatableBonds> (629)
1

>  <PSA> (629)
0.172

>  <SMILES> (629)
FC(F)(F)C1=NC(Cl)=NC=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.7892    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    4.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0698    3.2359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  9  1  0  0  0  0
  4  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 13  7  1  0  0  0  0
 12  8  2  0  0  0  0
 10 12  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (630)
633

>  <Formula> (630)
C10H9FO3

>  <MolWeight> (630)
196.1750632

>  <CAT> (630)
F1650

>  <Name> (630)
3-(4-fluorobenzoyl)propionicacid

>  <CAS> (630)
366-77-8

>  <ALogP> (630)
1.62

>  <Num_H_Acceptors> (630)
3

>  <Num_H_Donors> (630)
1

>  <Num_RotatableBonds> (630)
4

>  <PSA> (630)
0.289

>  <SMILES> (630)
OC(=O)CCC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.1923    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    2.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
  7  3  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (631)
634

>  <Formula> (631)
C7H7NO2

>  <MolWeight> (631)
137.13598

>  <CAT> (631)
F1558

>  <Name> (631)
6-methylnicotinicacid

>  <CAS> (631)
3222-47-7

>  <ALogP> (631)
0.591

>  <Num_H_Acceptors> (631)
3

>  <Num_H_Donors> (631)
1

>  <Num_RotatableBonds> (631)
1

>  <PSA> (631)
0.35

>  <SMILES> (631)
CC1=NC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3477    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  7  2  0  0  0  0
 10  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5 13  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (632)
635

>  <Formula> (632)
C11H14O3

>  <MolWeight> (632)
194.22706

>  <CAT> (632)
F1396

>  <Name> (632)
4-(4-methoxyphenyl)butyricacid

>  <CAS> (632)
4521-28-2

>  <ALogP> (632)
2.39

>  <Num_H_Acceptors> (632)
3

>  <Num_H_Donors> (632)
1

>  <Num_RotatableBonds> (632)
5

>  <PSA> (632)
0.229

>  <SMILES> (632)
COC1=CC=C(CCCC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7438    0.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <Mol_ID> (633)
636

>  <Formula> (633)
C7H16N2O

>  <MolWeight> (633)
144.21474

>  <CAT> (633)
F1718

>  <Name> (633)
3-Morpholinopropylamine

>  <CAS> (633)
123-00-2

>  <ALogP> (633)
-0.759

>  <Num_H_Acceptors> (633)
3

>  <Num_H_Donors> (633)
1

>  <Num_RotatableBonds> (633)
3

>  <PSA> (633)
0.234

>  <SMILES> (633)
NCCCN1CCOCC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (634)
637

>  <Formula> (634)
C8H12N2

>  <MolWeight> (634)
136.19428

>  <CAT> (634)
F1580

>  <Name> (634)
1,2-diamino-4,5-dimethylbenzene

>  <CAS> (634)
3171-45-7

>  <ALogP> (634)
1.309

>  <Num_H_Acceptors> (634)
2

>  <Num_H_Donors> (634)
2

>  <Num_RotatableBonds> (634)
0

>  <PSA> (634)
0.326

>  <SMILES> (634)
CC1=C(C)C=C(N)C(N)=C1

$$$$

csChFnd80/01132309412D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3943    1.2758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9930    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    2.3970    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9753    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    4.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  8  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (635)
638

>  <Formula> (635)
C7H9ClN2O2

>  <MolWeight> (635)
188.61156

>  <CAT> (635)
F1576

>  <Name> (635)
4-nitrobenzylamine hydrochloride

>  <CAS> (635)
18600-42-5

>  <ALogP> (635)
1.212

>  <Num_H_Acceptors> (635)
3

>  <Num_H_Donors> (635)
1

>  <Num_RotatableBonds> (635)
2

>  <PSA> (635)
0.358

>  <SMILES> (635)
Cl.NCC1=CC=C(C=C1)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 11  0  0  0  0  0  0  0  0999 V2000
    4.9876    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750    1.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    5.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    4.2146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (636)
639

>  <Formula> (636)
C9H16Cl2N2

>  <MolWeight> (636)
223.14274

>  <CAT> (636)
F1847

>  <Name> (636)
4-Dimethylaminobenzylamine Dihydrochloride

>  <CAS> (636)
34403-52-6

>  <ALogP> (636)
1.862

>  <Num_H_Acceptors> (636)
2

>  <Num_H_Donors> (636)
1

>  <Num_RotatableBonds> (636)
2

>  <PSA> (636)
0.113

>  <SMILES> (636)
Cl.Cl.CN(C)C1=CC=C(CN)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1020    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.2174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (637)
640

>  <Formula> (637)
C8H11N

>  <MolWeight> (637)
121.17964

>  <CAT> (637)
F1719

>  <Name> (637)
1-phenylethanamine

>  <CAS> (637)
618-36-0

>  <ALogP> (637)
1.313

>  <Num_H_Acceptors> (637)
1

>  <Num_H_Donors> (637)
1

>  <Num_RotatableBonds> (637)
1

>  <PSA> (637)
0.189

>  <SMILES> (637)
CC(N)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (638)
641

>  <Formula> (638)
C6H15N3

>  <MolWeight> (638)
129.2034

>  <CAT> (638)
F1523

>  <Name> (638)
n-(2-aminoethyl)piperazine

>  <CAS> (638)
140-31-8

>  <ALogP> (638)
-1.088

>  <Num_H_Acceptors> (638)
3

>  <Num_H_Donors> (638)
2

>  <Num_RotatableBonds> (638)
2

>  <PSA> (638)
0.277

>  <SMILES> (638)
NCCN1CCNCC1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.7163    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    4.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    1.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550    1.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  1  0  0  0  0
 10  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (639)
642

>  <Formula> (639)
C9H10O4

>  <MolWeight> (639)
182.1733

>  <CAT> (639)
F1465

>  <Name> (639)
2,5-dimethoxybenzoicacid

>  <CAS> (639)
2785-98-0

>  <ALogP> (639)
1.426

>  <Num_H_Acceptors> (639)
4

>  <Num_H_Donors> (639)
1

>  <Num_RotatableBonds> (639)
3

>  <PSA> (639)
0.297

>  <SMILES> (639)
COC1=CC(C(O)=O)=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6571    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  7  1  0  0  0  0
  6  2  2  0  0  0  0
 10  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
 12  4  1  0  0  0  0
  5  9  1  0  0  0  0
 11  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <Mol_ID> (640)
643

>  <Formula> (640)
C10H12O4

>  <MolWeight> (640)
196.19988

>  <CAT> (640)
F1553

>  <Name> (640)
3,5-dimethoxyphenylaceticacid

>  <CAS> (640)
1012000

>  <ALogP> (640)
1.461

>  <Num_H_Acceptors> (640)
4

>  <Num_H_Donors> (640)
1

>  <Num_RotatableBonds> (640)
4

>  <PSA> (640)
0.273

>  <SMILES> (640)
COC1=CC(OC)=CC(CC(O)=O)=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6181    0.9842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    1.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    3.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (641)
644

>  <Formula> (641)
C7H5NO3S

>  <MolWeight> (641)
183.1845

>  <CAT> (641)
F1587

>  <Name> (641)
Saccharin

>  <CAS> (641)
29769

>  <ALogP> (641)
0.359

>  <Num_H_Acceptors> (641)
3

>  <Num_H_Donors> (641)
1

>  <Num_RotatableBonds> (641)
0

>  <PSA> (641)
0.483

>  <SMILES> (641)
O=C1NS(=O)(=O)C2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.8167    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
>  <Mol_ID> (642)
645

>  <Formula> (642)
C8H8O3

>  <MolWeight> (642)
152.14732

>  <CAT> (642)
F1571

>  <Name> (642)
4-methoxybenzoicacid

>  <CAS> (642)
100-09-4

>  <ALogP> (642)
1.443

>  <Num_H_Acceptors> (642)
3

>  <Num_H_Donors> (642)
1

>  <Num_RotatableBonds> (642)
2

>  <PSA> (642)
0.3

>  <SMILES> (642)
COC1=CC=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.8478    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  4  7  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 12  5  1  0  0  0  0
  5 11  2  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (643)
646

>  <Formula> (643)
C10H12O3

>  <MolWeight> (643)
180.20048

>  <CAT> (643)
F1397

>  <Name> (643)
3-(4-methoxyphenyl)propionicacid

>  <CAS> (643)
1929-29-9

>  <ALogP> (643)
1.934

>  <Num_H_Acceptors> (643)
3

>  <Num_H_Donors> (643)
1

>  <Num_RotatableBonds> (643)
4

>  <PSA> (643)
0.248

>  <SMILES> (643)
COC1=CC=C(CCC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.0407    0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  9  3  1  0  0  0  0
  3  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <Mol_ID> (644)
647

>  <Formula> (644)
C12H11NO

>  <MolWeight> (644)
185.22184

>  <CAT> (644)
F1398

>  <Name> (644)
4-hydroxydiphenylamine

>  <CAS> (644)
122-37-2

>  <ALogP> (644)
3.138

>  <Num_H_Acceptors> (644)
2

>  <Num_H_Donors> (644)
2

>  <Num_RotatableBonds> (644)
2

>  <PSA> (644)
0.18

>  <SMILES> (644)
OC1=CC=C(NC2=CC=CC=C2)C=C1

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2511    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    4.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    4.1851    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  6  2  0  0  0  0
  9  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  9  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (645)
648

>  <Formula> (645)
C7H10BrNO

>  <MolWeight> (645)
204.0644

>  <CAT> (645)
F1859

>  <Name> (645)
4-HYDROXYBENZYLAMINE HYDROBROMIDE

>  <CAS> (645)
90430-14-1

>  <ALogP> (645)
1.184

>  <Num_H_Acceptors> (645)
2

>  <Num_H_Donors> (645)
2

>  <Num_RotatableBonds> (645)
1

>  <PSA> (645)
0.248

>  <SMILES> (645)
Br.NCC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2118    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (646)
649

>  <Formula> (646)
C4H5N3

>  <MolWeight> (646)
95.1026

>  <CAT> (646)
F1720

>  <Name> (646)
5-aminopyrimidine(wx609156)

>  <CAS> (646)
591-55-9

>  <ALogP> (646)
-0.696

>  <Num_H_Acceptors> (646)
3

>  <Num_H_Donors> (646)
1

>  <Num_RotatableBonds> (646)
0

>  <PSA> (646)
0.487

>  <SMILES> (646)
NC1=CN=CN=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4255    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    1.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (647)
650

>  <Formula> (647)
C8H6N2O2

>  <MolWeight> (647)
162.14544

>  <CAT> (647)
F1521

>  <Name> (647)
6-nitroindole

>  <CAS> (647)
4769-96-4

>  <ALogP> (647)
2.017

>  <Num_H_Acceptors> (647)
2

>  <Num_H_Donors> (647)
1

>  <Num_RotatableBonds> (647)
1

>  <PSA> (647)
0.399

>  <SMILES> (647)
[O-][N+](=O)C1=CC=C2C=CNC2=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    5.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    6.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (648)
651

>  <Formula> (648)
C6H8N2O3

>  <MolWeight> (648)
156.13932

>  <CAT> (648)
F1442

>  <Name> (648)
ethyl2-aminooxazole-4-carboxylate

>  <CAS> (648)
177760-52-0

>  <ALogP> (648)
0.155

>  <Num_H_Acceptors> (648)
4

>  <Num_H_Donors> (648)
1

>  <Num_RotatableBonds> (648)
3

>  <PSA> (648)
0.476

>  <SMILES> (648)
CCOC(=O)C1=COC(N)=N1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (649)
652

>  <Formula> (649)
C9H8O4

>  <MolWeight> (649)
180.15742

>  <CAT> (649)
F1721

>  <Name> (649)
methyl hydrogen phthalate

>  <CAS> (649)
4376-18-5

>  <ALogP> (649)
1.315

>  <Num_H_Acceptors> (649)
4

>  <Num_H_Donors> (649)
1

>  <Num_RotatableBonds> (649)
3

>  <PSA> (649)
0.353

>  <SMILES> (649)
COC(=O)C1=CC=CC=C1C(O)=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    3.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (650)
653

>  <Formula> (650)
C9H7NO2

>  <MolWeight> (650)
161.15738

>  <CAT> (650)
F1530

>  <Name> (650)
5-methylisatin

>  <CAS> (650)
608-05-9

>  <ALogP> (650)
1.156

>  <Num_H_Acceptors> (650)
2

>  <Num_H_Donors> (650)
1

>  <Num_RotatableBonds> (650)
0

>  <PSA> (650)
0.303

>  <SMILES> (650)
CC1=CC=C2NC(=O)C(=O)C2=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.7490    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  5  8  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (651)
654

>  <Formula> (651)
C9H9FO

>  <MolWeight> (651)
152.1655632

>  <CAT> (651)
F1443

>  <Name> (651)
(4-fluorophenyl)acetone

>  <CAS> (651)
459-03-0

>  <ALogP> (651)
1.8

>  <Num_H_Acceptors> (651)
1

>  <Num_H_Donors> (651)
0

>  <Num_RotatableBonds> (651)
2

>  <PSA> (651)
0.111

>  <SMILES> (651)
CC(=O)CC1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.7938    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    2.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (652)
655

>  <Formula> (652)
C9H11NO2

>  <MolWeight> (652)
165.18914

>  <CAT> (652)
F1722

>  <Name> (652)
ethyl3-aminobenzoate

>  <CAS> (652)
582-33-2

>  <ALogP> (652)
1.287

>  <Num_H_Acceptors> (652)
3

>  <Num_H_Donors> (652)
1

>  <Num_RotatableBonds> (652)
3

>  <PSA> (652)
0.298

>  <SMILES> (652)
CCOC(=O)C1=CC=CC(N)=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.3835    3.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  9  1  0  0  0  0
  8  6  2  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (653)
656

>  <Formula> (653)
C11H11NO2

>  <MolWeight> (653)
189.21054

>  <CAT> (653)
F1723

>  <Name> (653)
3-Indolepropionic acid

>  <CAS> (653)
830-96-6

>  <ALogP> (653)
2.244

>  <Num_H_Acceptors> (653)
2

>  <Num_H_Donors> (653)
2

>  <Num_RotatableBonds> (653)
3

>  <PSA> (653)
0.286

>  <SMILES> (653)
OC(=O)CCC1=CNC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.7523    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2131    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8190    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
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  8  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (654)
657

>  <Formula> (654)
C10H10N2O

>  <MolWeight> (654)
174.1992

>  <CAT> (654)
F1537

>  <Name> (654)
indole-3-acetamide

>  <CAS> (654)
879-37-8

>  <ALogP> (654)
1.16

>  <Num_H_Acceptors> (654)
1

>  <Num_H_Donors> (654)
2

>  <Num_RotatableBonds> (654)
2

>  <PSA> (654)
0.336

>  <SMILES> (654)
NC(=O)CC1=CNC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    3.4627    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6621    4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  4  1  0  0  0  0
  8  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  6  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
>  <Mol_ID> (655)
658

>  <Formula> (655)
C6H6O3

>  <MolWeight> (655)
126.11004

>  <CAT> (655)
F1399

>  <Name> (655)
phloroglucinol anhydrous

>  <CAS> (655)
108-73-6

>  <ALogP> (655)
1.103

>  <Num_H_Acceptors> (655)
3

>  <Num_H_Donors> (655)
3

>  <Num_RotatableBonds> (655)
0

>  <PSA> (655)
0.489

>  <SMILES> (655)
OC1=CC(O)=CC(O)=C1

$$$$

csChFnd80/01132309412D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  1  0  0  0
M  END
>  <Mol_ID> (656)
659

>  <Formula> (656)
C4H6O5

>  <MolWeight> (656)
134.08744

>  <CAT> (656)
F1536

>  <Name> (656)
d-(+)-malicacid

>  <CAS> (656)
636-61-3

>  <ALogP> (656)
-1.012

>  <Num_H_Acceptors> (656)
5

>  <Num_H_Donors> (656)
3

>  <Num_RotatableBonds> (656)
3

>  <PSA> (656)
0.694

>  <SMILES> (656)
O[C@H](CC(O)=O)C(O)=O

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.3903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (657)
660

>  <Formula> (657)
C9H8O

>  <MolWeight> (657)
132.15922

>  <CAT> (657)
F1544

>  <Name> (657)
1-indanone

>  <CAS> (657)
83-33-0

>  <ALogP> (657)
1.895

>  <Num_H_Acceptors> (657)
1

>  <Num_H_Donors> (657)
0

>  <Num_RotatableBonds> (657)
0

>  <PSA> (657)
0.134

>  <SMILES> (657)
O=C1CCC2=C1C=CC=C2

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4199    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    2.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (658)
661

>  <Formula> (658)
C10H8O2

>  <MolWeight> (658)
160.16932

>  <CAT> (658)
F1563

>  <Name> (658)
1,7-dihydroxynaphthalene

>  <CAS> (658)
575-38-2

>  <ALogP> (658)
2.254

>  <Num_H_Acceptors> (658)
2

>  <Num_H_Donors> (658)
2

>  <Num_RotatableBonds> (658)
0

>  <PSA> (658)
0.266

>  <SMILES> (658)
OC1=CC2=C(O)C=CC=C2C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8192    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    2.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (659)
662

>  <Formula> (659)
C10H8O2

>  <MolWeight> (659)
160.16932

>  <CAT> (659)
F1400

>  <Name> (659)
2,3-dihydroxynaphthalene

>  <CAS> (659)
92-44-4

>  <ALogP> (659)
2.254

>  <Num_H_Acceptors> (659)
2

>  <Num_H_Donors> (659)
2

>  <Num_RotatableBonds> (659)
0

>  <PSA> (659)
0.266

>  <SMILES> (659)
OC1=C(O)C=C2C=CC=CC2=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6677    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (660)
663

>  <Formula> (660)
C10H8O2

>  <MolWeight> (660)
160.16932

>  <CAT> (660)
F1566

>  <Name> (660)
2,7-dihydroxynaphthalene

>  <CAS> (660)
582-17-2

>  <ALogP> (660)
2.254

>  <Num_H_Acceptors> (660)
2

>  <Num_H_Donors> (660)
2

>  <Num_RotatableBonds> (660)
0

>  <PSA> (660)
0.266

>  <SMILES> (660)
OC1=CC2=CC(O)=CC=C2C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.1979    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    4.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    5.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (661)
664

>  <Formula> (661)
C9H11NO3

>  <MolWeight> (661)
181.18854

>  <CAT> (661)
F1651

>  <Name> (661)
3,5-dimethoxybenzamide

>  <CAS> (661)
17213-58-0

>  <ALogP> (661)
0.799

>  <Num_H_Acceptors> (661)
3

>  <Num_H_Donors> (661)
1

>  <Num_RotatableBonds> (661)
3

>  <PSA> (661)
0.318

>  <SMILES> (661)
COC1=CC(=CC(OC)=C1)C(N)=O

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4163    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (662)
665

>  <Formula> (662)
C9H9NO

>  <MolWeight> (662)
147.17386

>  <CAT> (662)
F1517

>  <Name> (662)
5-methoxyindole

>  <CAS> (662)
1006-94-6

>  <ALogP> (662)
2.107

>  <Num_H_Acceptors> (662)
1

>  <Num_H_Donors> (662)
1

>  <Num_RotatableBonds> (662)
1

>  <PSA> (662)
0.169

>  <SMILES> (662)
COC1=CC=C2NC=CC2=C1

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
   10.0882    1.5641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    4.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (663)
666

>  <Formula> (663)
C11H15ClN2O

>  <MolWeight> (663)
226.7026

>  <CAT> (663)
F1534

>  <Name> (663)
5-methoxytryptaminehydrochloride

>  <CAS> (663)
66-83-1

>  <ALogP> (663)
1.916

>  <Num_H_Acceptors> (663)
2

>  <Num_H_Donors> (663)
2

>  <Num_RotatableBonds> (663)
3

>  <PSA> (663)
0.212

>  <SMILES> (663)
Cl.COC1=CC=C2NC=C(CCN)C2=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5908    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (664)
667

>  <Formula> (664)
C7H14O

>  <MolWeight> (664)
114.18546

>  <CAT> (664)
F1724

>  <Name> (664)
1-methylcyclohexanol

>  <CAS> (664)
590-67-0

>  <ALogP> (664)
1.705

>  <Num_H_Acceptors> (664)
1

>  <Num_H_Donors> (664)
1

>  <Num_RotatableBonds> (664)
0

>  <PSA> (664)
0.155

>  <SMILES> (664)
CC1(O)CCCCC1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (665)
668

>  <Formula> (665)
C8H7NO

>  <MolWeight> (665)
133.14728

>  <CAT> (665)
F1535

>  <Name> (665)
indolin-2-one

>  <CAS> (665)
59-48-3

>  <ALogP> (665)
0.819

>  <Num_H_Acceptors> (665)
1

>  <Num_H_Donors> (665)
1

>  <Num_RotatableBonds> (665)
0

>  <PSA> (665)
0.234

>  <SMILES> (665)
O=C1CC2=CC=CC=C2N1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.1922    5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    4.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    5.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (666)
669

>  <Formula> (666)
C9H10O2

>  <MolWeight> (666)
150.1745

>  <CAT> (666)
F1518

>  <Name> (666)
p-tolylaceticacid

>  <CAS> (666)
622-47-9

>  <ALogP> (666)
1.98

>  <Num_H_Acceptors> (666)
2

>  <Num_H_Donors> (666)
1

>  <Num_RotatableBonds> (666)
2

>  <PSA> (666)
0.235

>  <SMILES> (666)
CC1=CC=C(CC(O)=O)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0008    4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    6.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    4.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (667)
670

>  <Formula> (667)
C9H12O3

>  <MolWeight> (667)
168.18978

>  <CAT> (667)
F1596

>  <Name> (667)
1,2,4-Trimethoxybenzene

>  <CAS> (667)
135-77-3

>  <ALogP> (667)
1.78

>  <Num_H_Acceptors> (667)
3

>  <Num_H_Donors> (667)
0

>  <Num_RotatableBonds> (667)
3

>  <PSA> (667)
0.152

>  <SMILES> (667)
COC1=CC(OC)=C(OC)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3607    5.5607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    6.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    5.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (668)
671

>  <Formula> (668)
C7H9NO2S

>  <MolWeight> (668)
171.21686

>  <CAT> (668)
F1562

>  <Name> (668)
p-toluenesulfonamide

>  <CAS> (668)
70-55-3

>  <ALogP> (668)
1.021

>  <Num_H_Acceptors> (668)
2

>  <Num_H_Donors> (668)
1

>  <Num_RotatableBonds> (668)
1

>  <PSA> (668)
0.42

>  <SMILES> (668)
CC1=CC=C(C=C1)S(N)(=O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.5009    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    4.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (669)
672

>  <Formula> (669)
C10H12O

>  <MolWeight> (669)
148.20168

>  <CAT> (669)
F1525

>  <Name> (669)
butyrophenone

>  <CAS> (669)
495-40-9

>  <ALogP> (669)
2.693

>  <Num_H_Acceptors> (669)
1

>  <Num_H_Donors> (669)
0

>  <Num_RotatableBonds> (669)
3

>  <PSA> (669)
0.106

>  <SMILES> (669)
CCCC(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    4.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (670)
673

>  <Formula> (670)
C9H12O3

>  <MolWeight> (670)
168.18978

>  <CAT> (670)
F1401

>  <Name> (670)
1,2,3-trimethoxybenzene

>  <CAS> (670)
634-36-6

>  <ALogP> (670)
1.78

>  <Num_H_Acceptors> (670)
3

>  <Num_H_Donors> (670)
0

>  <Num_RotatableBonds> (670)
3

>  <PSA> (670)
0.152

>  <SMILES> (670)
COC1=CC=CC(OC)=C1OC

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.4589    2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (671)
674

>  <Formula> (671)
C9H8N2

>  <MolWeight> (671)
144.17322

>  <CAT> (671)
F1402

>  <Name> (671)
4-phenylimidazole

>  <CAS> (671)
670-95-1

>  <ALogP> (671)
1.664

>  <Num_H_Acceptors> (671)
1

>  <Num_H_Donors> (671)
1

>  <Num_RotatableBonds> (671)
1

>  <PSA> (671)
0.198

>  <SMILES> (671)
N1C=NC(=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.4946    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    2.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    2.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (672)
675

>  <Formula> (672)
C8H9NO

>  <MolWeight> (672)
135.16316

>  <CAT> (672)
F1652

>  <Name> (672)
n-benzylformamide

>  <CAS> (672)
6343-54-0

>  <ALogP> (672)
0.878

>  <Num_H_Acceptors> (672)
1

>  <Num_H_Donors> (672)
1

>  <Num_RotatableBonds> (672)
2

>  <PSA> (672)
0.205

>  <SMILES> (672)
O=CNCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.3594    3.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    5.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7384    7.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8711    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    6.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3198    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
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  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
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 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (673)
676

>  <Formula> (673)
C13H17N3O

>  <MolWeight> (673)
231.29358

>  <CAT> (673)
F2029

>  <Name> (673)
1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <CAS> (673)
1021-25-6

>  <ALogP> (673)
0.497

>  <Num_H_Acceptors> (673)
3

>  <Num_H_Donors> (673)
2

>  <Num_RotatableBonds> (673)
1

>  <PSA> (673)
0.201

>  <SMILES> (673)
O=C1NCN(C2=CC=CC=C2)C11CCNCC1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    4.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819    5.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188    5.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (674)
677

>  <Formula> (674)
C12H10O2

>  <MolWeight> (674)
186.2066

>  <CAT> (674)
F1597

>  <Name> (674)
4,4'-Dihydroxybiphenyl

>  <CAS> (674)
92-88-6

>  <ALogP> (674)
2.864

>  <Num_H_Acceptors> (674)
2

>  <Num_H_Donors> (674)
2

>  <Num_RotatableBonds> (674)
1

>  <PSA> (674)
0.224

>  <SMILES> (674)
OC1=CC=C(C=C1)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2486    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    2.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
>  <Mol_ID> (675)
678

>  <Formula> (675)
C3H3N3O2

>  <MolWeight> (675)
113.07482

>  <CAT> (675)
F1653

>  <Name> (675)
1h-1,2,4-triazole-3-carboxylic

>  <CAS> (675)
4928-87-4

>  <ALogP> (675)
-0.374

>  <Num_H_Acceptors> (675)
4

>  <Num_H_Donors> (675)
2

>  <Num_RotatableBonds> (675)
1

>  <PSA> (675)
0.7

>  <SMILES> (675)
OC(=O)C1=NC=NN1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2146    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    2.7895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (676)
679

>  <Formula> (676)
C4H4ClN3

>  <MolWeight> (676)
129.54766

>  <CAT> (676)
F1444

>  <Name> (676)
2-amino-6-chloropyrazine

>  <CAS> (676)
33332-28-4

>  <ALogP> (676)
0.194

>  <Num_H_Acceptors> (676)
3

>  <Num_H_Donors> (676)
1

>  <Num_RotatableBonds> (676)
0

>  <PSA> (676)
0.403

>  <SMILES> (676)
NC1=NC(Cl)=CN=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0131    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    6.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    6.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (677)
680

>  <Formula> (677)
C10H14N2

>  <MolWeight> (677)
162.23156

>  <CAT> (677)
F1834

>  <Name> (677)
4-(4-Piperidyl)pyridine

>  <CAS> (677)
581-45-3

>  <ALogP> (677)
0.834

>  <Num_H_Acceptors> (677)
2

>  <Num_H_Donors> (677)
1

>  <Num_RotatableBonds> (677)
1

>  <PSA> (677)
0.15

>  <SMILES> (677)
C1CC(CCN1)C1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    2.5476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (678)
681

>  <Formula> (678)
C8H5NO2S

>  <MolWeight> (678)
179.1958

>  <CAT> (678)
F1654

>  <Name> (678)
benzothiazole-6-carboxylicacid

>  <CAS> (678)
3622-35-3

>  <ALogP> (678)
1.543

>  <Num_H_Acceptors> (678)
3

>  <Num_H_Donors> (678)
1

>  <Num_RotatableBonds> (678)
1

>  <PSA> (678)
0.481

>  <SMILES> (678)
OC(=O)C1=CC=C2N=CSC2=C1

$$$$

csChFnd80/01132309412D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.7548    2.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    1.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821    2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  6 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (679)
682

>  <Formula> (679)
C12H14N2O

>  <MolWeight> (679)
202.25236

>  <CAT> (679)
F2030

>  <Name> (679)
2-(Piperidin-4-yl)benzo[d]oxazole

>  <CAS> (679)
51784-03-3

>  <ALogP> (679)
1.707

>  <Num_H_Acceptors> (679)
2

>  <Num_H_Donors> (679)
1

>  <Num_RotatableBonds> (679)
1

>  <PSA> (679)
0.196

>  <SMILES> (679)
C1CC(CCN1)C1=NC2=CC=CC=C2O1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6336    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (680)
683

>  <Formula> (680)
C10H10O3

>  <MolWeight> (680)
178.1846

>  <CAT> (680)
F1860

>  <Name> (680)
INDAZOL-1-YL-ACETIC ACID

>  <CAS> (680)
115822-57-6

>  <ALogP> (680)
1.664

>  <Num_H_Acceptors> (680)
3

>  <Num_H_Donors> (680)
1

>  <Num_RotatableBonds> (680)
1

>  <PSA> (680)
0.278

>  <SMILES> (680)
OC(=O)C1COC2=CC=CC=C2C1

$$$$

csChFnd80/01132309412D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4826    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (681)
684

>  <Formula> (681)
C12H9N3

>  <MolWeight> (681)
195.21996

>  <CAT> (681)
F1458

>  <Name> (681)
2-(pyridin-3-yl)-1h-benzo[d]imidazole

>  <CAS> (681)
1137-67-3

>  <ALogP> (681)
2.12

>  <Num_H_Acceptors> (681)
2

>  <Num_H_Donors> (681)
1

>  <Num_RotatableBonds> (681)
1

>  <PSA> (681)
0.222

>  <SMILES> (681)
N1C2=C(C=CC=C2)N=C1C1=CN=CC=C1

$$$$

csChFnd80/01132309412D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8416    2.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    0.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1992    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2853    5.3543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
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  2  3  1  0  0  0  0
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  9  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (682)
685

>  <Formula> (682)
C8H11Cl2N3

>  <MolWeight> (682)
220.09904

>  <CAT> (682)
F1725

>  <Name> (682)
(1h-benzo[d]imidazol-2-yl)methanaminedihydrochloride

>  <CAS> (682)
5993-91-9

>  <ALogP> (682)
1.408

>  <Num_H_Acceptors> (682)
2

>  <Num_H_Donors> (682)
2

>  <Num_RotatableBonds> (682)
1

>  <PSA> (682)
0.234

>  <SMILES> (682)
Cl.Cl.NCC1=NC2=C(N1)C=CC=C2

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (683)
686

>  <Formula> (683)
C9H7ClN2O

>  <MolWeight> (683)
194.61768

>  <CAT> (683)
F1861

>  <Name> (683)
3-(4-CHLOROPHENYL)ISOXAZOL-5-AMINE

>  <CAS> (683)
33866-48-7

>  <ALogP> (683)
2.273

>  <Num_H_Acceptors> (683)
2

>  <Num_H_Donors> (683)
1

>  <Num_RotatableBonds> (683)
1

>  <PSA> (683)
0.287

>  <SMILES> (683)
NC1=CC(=NO1)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.7975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1438    4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518    2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0757    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3900    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    5.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
 10  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (684)
687

>  <Formula> (684)
C11H13N3O3S

>  <MolWeight> (684)
267.30422

>  <CAT> (684)
F1419

>  <Name> (684)
sulfisoxazole

>  <CAS> (684)
127-69-5

>  <ALogP> (684)
0.918

>  <Num_H_Acceptors> (684)
4

>  <Num_H_Donors> (684)
2

>  <Num_RotatableBonds> (684)
3

>  <PSA> (684)
0.425

>  <SMILES> (684)
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3370    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    4.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    8.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    6.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    7.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
>  <Mol_ID> (685)
688

>  <Formula> (685)
C7H11NOS

>  <MolWeight> (685)
157.23334

>  <CAT> (685)
F1848

>  <Name> (685)
2-(Furfurylthio)ethylamine

>  <CAS> (685)
36415-21-1

>  <ALogP> (685)
0.731

>  <Num_H_Acceptors> (685)
2

>  <Num_H_Donors> (685)
1

>  <Num_RotatableBonds> (685)
4

>  <PSA> (685)
0.389

>  <SMILES> (685)
NCCSCC1=CC=CO1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.2190    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    2.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3840    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (686)
689

>  <Formula> (686)
C6H10ClN3

>  <MolWeight> (686)
159.6167

>  <CAT> (686)
F1835

>  <Name> (686)
5,6,7,8-Tetrahydroimidazo[1,2-a]pyrazine, HCl

>  <CAS> (686)
1187830-84-7

>  <ALogP> (686)
-0.146

>  <Num_H_Acceptors> (686)
2

>  <Num_H_Donors> (686)
1

>  <Num_RotatableBonds> (686)
0

>  <PSA> (686)
0.18

>  <SMILES> (686)
Cl.C1CN2C=CN=C2CN1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6586    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    4.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  2  0  0  0  0
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 10  8  1  0  0  0  0
 11 13  2  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 12  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (687)
690

>  <Formula> (687)
C10H7NO2

>  <MolWeight> (687)
173.16808

>  <CAT> (687)
F1445

>  <Name> (687)
quinoline-5-carboxylicacid

>  <CAS> (687)
7250-53-5

>  <ALogP> (687)
1.646

>  <Num_H_Acceptors> (687)
3

>  <Num_H_Donors> (687)
1

>  <Num_RotatableBonds> (687)
1

>  <PSA> (687)
0.303

>  <SMILES> (687)
OC(=O)C1=CC=CC2=NC=CC=C12

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.0489    2.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
>  <Mol_ID> (688)
691

>  <Formula> (688)
C9H6N2O2

>  <MolWeight> (688)
174.15614

>  <CAT> (688)
F1462

>  <Name> (688)
Quinoxaline-6-carboxylic Acid

>  <CAS> (688)
6925-00-4

>  <ALogP> (688)
0.923

>  <Num_H_Acceptors> (688)
4

>  <Num_H_Donors> (688)
1

>  <Num_RotatableBonds> (688)
1

>  <PSA> (688)
0.378

>  <SMILES> (688)
OC(=O)C1=CC2=NC=CN=C2C=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2656    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (689)
692

>  <Formula> (689)
C9H9N3

>  <MolWeight> (689)
159.18786

>  <CAT> (689)
F1420

>  <Name> (689)
5-amino-1-phenylpyrazole

>  <CAS> (689)
826-85-7

>  <ALogP> (689)
1.434

>  <Num_H_Acceptors> (689)
2

>  <Num_H_Donors> (689)
1

>  <Num_RotatableBonds> (689)
1

>  <PSA> (689)
0.276

>  <SMILES> (689)
NC1=CC=NN1C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    2.4004    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6006    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    4.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
>  <Mol_ID> (690)
693

>  <Formula> (690)
C9H7NO2

>  <MolWeight> (690)
161.15738

>  <CAT> (690)
F1726

>  <Name> (690)
indole-6-carboxylicacid

>  <CAS> (690)
1670-82-2

>  <ALogP> (690)
1.753

>  <Num_H_Acceptors> (690)
2

>  <Num_H_Donors> (690)
2

>  <Num_RotatableBonds> (690)
1

>  <PSA> (690)
0.346

>  <SMILES> (690)
OC(=O)C1=CC=C2C=CNC2=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4237    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8 10  2  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (691)
694

>  <Formula> (691)
C8H8N2

>  <MolWeight> (691)
132.16252

>  <CAT> (691)
F1542

>  <Name> (691)
4-aminoindole

>  <CAS> (691)
5192-23-4

>  <ALogP> (691)
1.376

>  <Num_H_Acceptors> (691)
1

>  <Num_H_Donors> (691)
2

>  <Num_RotatableBonds> (691)
0

>  <PSA> (691)
0.314

>  <SMILES> (691)
NC1=C2C=CNC2=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6245    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
  4  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
>  <Mol_ID> (692)
695

>  <Formula> (692)
C8H8N2

>  <MolWeight> (692)
132.16252

>  <CAT> (692)
F1403

>  <Name> (692)
5-aminoindole

>  <CAS> (692)
5192-03-0

>  <ALogP> (692)
1.376

>  <Num_H_Acceptors> (692)
1

>  <Num_H_Donors> (692)
2

>  <Num_RotatableBonds> (692)
0

>  <PSA> (692)
0.313

>  <SMILES> (692)
NC1=CC=C2NC=CC2=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6203    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  4  6  2  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <Mol_ID> (693)
696

>  <Formula> (693)
C8H7NO

>  <MolWeight> (693)
133.14728

>  <CAT> (693)
F1789

>  <Name> (693)
1h-indol-6-ol

>  <CAS> (693)
2380-86-1

>  <ALogP> (693)
1.881

>  <Num_H_Acceptors> (693)
1

>  <Num_H_Donors> (693)
2

>  <Num_RotatableBonds> (693)
0

>  <PSA> (693)
0.281

>  <SMILES> (693)
OC1=CC=C2C=CNC2=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6419    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (694)
697

>  <Formula> (694)
C5H4N2O2

>  <MolWeight> (694)
124.09746

>  <CAT> (694)
F1599

>  <Name> (694)
Pyrimidine-5-carboxylic acid

>  <CAS> (694)
4595-61-3

>  <ALogP> (694)
-0.319

>  <Num_H_Acceptors> (694)
4

>  <Num_H_Donors> (694)
1

>  <Num_RotatableBonds> (694)
1

>  <PSA> (694)
0.499

>  <SMILES> (694)
OC(=O)C1=CN=CN=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.4616    0.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (695)
698

>  <Formula> (695)
C7H10N2O2

>  <MolWeight> (695)
154.1665

>  <CAT> (695)
F1461

>  <Name> (695)
1-Ethyl-3-methylpyrazole-5-carboxylic Acid

>  <CAS> (695)
50920-65-5

>  <ALogP> (695)
1.032

>  <Num_H_Acceptors> (695)
3

>  <Num_H_Donors> (695)
1

>  <Num_RotatableBonds> (695)
2

>  <PSA> (695)
0.334

>  <SMILES> (695)
CCN1N=C(C)C=C1C(O)=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6557    2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  2  0  0  0  0
  9  8  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (696)
699

>  <Formula> (696)
C5H4N2O2

>  <MolWeight> (696)
124.09746

>  <CAT> (696)
F1421

>  <Name> (696)
4-pyridazinecarboxylicacid

>  <CAS> (696)
50681-25-9

>  <ALogP> (696)
-0.159

>  <Num_H_Acceptors> (696)
4

>  <Num_H_Donors> (696)
1

>  <Num_RotatableBonds> (696)
1

>  <PSA> (696)
0.511

>  <SMILES> (696)
OC(=O)C1=CC=NN=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4270    4.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    3.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  8  9  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (697)
700

>  <Formula> (697)
C6H5ClN4

>  <MolWeight> (697)
168.5837

>  <CAT> (697)
F1727

>  <Name> (697)
2-amino-4-chloropyrrolo[2,3-d]pyrimidine

>  <CAS> (697)
84955-31-7

>  <ALogP> (697)
1.191

>  <Num_H_Acceptors> (697)
3

>  <Num_H_Donors> (697)
2

>  <Num_RotatableBonds> (697)
0

>  <PSA> (697)
0.427

>  <SMILES> (697)
NC1=NC(Cl)=C2C=CNC2=N1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.7575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1903    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577    4.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10 13  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
  2  4  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (698)
701

>  <Formula> (698)
C10H13N3

>  <MolWeight> (698)
175.23032

>  <CAT> (698)
F1849

>  <Name> (698)
3-(Dimethylaminomethyl)-7-azaindole

>  <CAS> (698)
5654-92-2

>  <ALogP> (698)
1.245

>  <Num_H_Acceptors> (698)
2

>  <Num_H_Donors> (698)
1

>  <Num_RotatableBonds> (698)
2

>  <PSA> (698)
0.168

>  <SMILES> (698)
CN(C)CC1=CNC2=NC=CC=C12

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4268    6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6352    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0007    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6352    8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (699)
702

>  <Formula> (699)
C12H17NO

>  <MolWeight> (699)
191.26948

>  <CAT> (699)
F1728

>  <Name> (699)
1-benzylpiperidin-4-ol

>  <CAS> (699)
4727-72-4

>  <ALogP> (699)
1.336

>  <Num_H_Acceptors> (699)
2

>  <Num_H_Donors> (699)
1

>  <Num_RotatableBonds> (699)
2

>  <PSA> (699)
0.119

>  <SMILES> (699)
OC1CCN(CC2=CC=CC=C2)CC1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.0669    7.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
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  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
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  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
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 15 13  1  0  0  0  0
  2 10  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (700)
703

>  <Formula> (700)
C12H16N2O

>  <MolWeight> (700)
204.26824

>  <CAT> (700)
F1729

>  <Name> (700)
1-benzyl-1,4-diazepan-5-one(wx619104)

>  <CAS> (700)
55186-89-5

>  <ALogP> (700)
1.03

>  <Num_H_Acceptors> (700)
2

>  <Num_H_Donors> (700)
1

>  <Num_RotatableBonds> (700)
2

>  <PSA> (700)
0.156

>  <SMILES> (700)
O=C1CCN(CC2=CC=CC=C2)CCN1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (701)
704

>  <Formula> (701)
C8H6N2

>  <MolWeight> (701)
130.14664

>  <CAT> (701)
F1655

>  <Name> (701)
quinazoline

>  <CAS> (701)
253-82-7

>  <ALogP> (701)
1.388

>  <Num_H_Acceptors> (701)
2

>  <Num_H_Donors> (701)
0

>  <Num_RotatableBonds> (701)
0

>  <PSA> (701)
0.2

>  <SMILES> (701)
C1=CC=C2N=CN=CC2=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    1.2116    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
>  <Mol_ID> (702)
705

>  <Formula> (702)
C8H6N2O

>  <MolWeight> (702)
146.14604

>  <CAT> (702)
F1730

>  <Name> (702)
4-hydroxyquinazoline

>  <CAS> (702)
491-36-1

>  <ALogP> (702)
1.685

>  <Num_H_Acceptors> (702)
3

>  <Num_H_Donors> (702)
1

>  <Num_RotatableBonds> (702)
0

>  <PSA> (702)
0.324

>  <SMILES> (702)
OC1=NC=NC2=CC=CC=C12

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    6.0618    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (703)
706

>  <Formula> (703)
C10H11ClO3

>  <MolWeight> (703)
214.64554

>  <CAT> (703)
F1790

>  <Name> (703)
2-(4-chlorophenoxy)isobutyricacid

>  <CAS> (703)
882-09-7

>  <ALogP> (703)
2.755

>  <Num_H_Acceptors> (703)
3

>  <Num_H_Donors> (703)
1

>  <Num_RotatableBonds> (703)
3

>  <PSA> (703)
0.22

>  <SMILES> (703)
CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (704)
707

>  <Formula> (704)
C8H9NO2

>  <MolWeight> (704)
151.16256

>  <CAT> (704)
F1791

>  <Name> (704)
4-hydroxyacetanilide

>  <CAS> (704)
103-90-2

>  <ALogP> (704)
0.708

>  <Num_H_Acceptors> (704)
2

>  <Num_H_Donors> (704)
2

>  <Num_RotatableBonds> (704)
1

>  <PSA> (704)
0.318

>  <SMILES> (704)
CC(=O)NC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2150    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    4.7632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (705)
708

>  <Formula> (705)
C8H12ClNO2

>  <MolWeight> (705)
189.63938

>  <CAT> (705)
F1422

>  <Name> (705)
4-(2-amino-1-hydroxyethyl)phenol hydrochloride

>  <CAS> (705)
770-05-8

>  <ALogP> (705)
0.565

>  <Num_H_Acceptors> (705)
3

>  <Num_H_Donors> (705)
3

>  <Num_RotatableBonds> (705)
2

>  <PSA> (705)
0.327

>  <SMILES> (705)
Cl.NCC(O)C1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    6.0583    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (706)
709

>  <Formula> (706)
C10H12O2

>  <MolWeight> (706)
164.20108

>  <CAT> (706)
F1731

>  <Name> (706)
4-phenylbutyricacid

>  <CAS> (706)
1821-12-1

>  <ALogP> (706)
2.407

>  <Num_H_Acceptors> (706)
2

>  <Num_H_Donors> (706)
1

>  <Num_RotatableBonds> (706)
4

>  <PSA> (706)
0.218

>  <SMILES> (706)
OC(=O)CCCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  4 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (707)
710

>  <Formula> (707)
C7H8N4O2

>  <MolWeight> (707)
180.16402

>  <CAT> (707)
F1792

>  <Name> (707)
theophylline

>  <CAS> (707)
58-55-9

>  <ALogP> (707)
-0.584

>  <Num_H_Acceptors> (707)
3

>  <Num_H_Donors> (707)
1

>  <Num_RotatableBonds> (707)
0

>  <PSA> (707)
0.383

>  <SMILES> (707)
CN1C2=C(N=CN2)C(=O)N(C)C1=O

$$$$

csChFnd80/01132309412D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0020    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.1292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0535    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (708)
711

>  <Formula> (708)
C17H20N2O2

>  <MolWeight> (708)
284.3529

>  <CAT> (708)
F1657

>  <Name> (708)
tropicamide

>  <CAS> (708)
1508-75-4

>  <ALogP> (708)
1.432

>  <Num_H_Acceptors> (708)
3

>  <Num_H_Donors> (708)
1

>  <Num_RotatableBonds> (708)
6

>  <PSA> (708)
0.181

>  <SMILES> (708)
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.4674    4.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    0.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (709)
712

>  <Formula> (709)
C7H9N5

>  <MolWeight> (709)
163.17986

>  <CAT> (709)
F1404

>  <Name> (709)
n,n-dimethyl-7h-purin-6-amine

>  <CAS> (709)
938-55-6

>  <ALogP> (709)
0.463

>  <Num_H_Acceptors> (709)
4

>  <Num_H_Donors> (709)
1

>  <Num_RotatableBonds> (709)
1

>  <PSA> (709)
0.33

>  <SMILES> (709)
CN(C)C1=NC=NC2=C1NC=N2

$$$$

csChFnd80/01132309412D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4146    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    2.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (710)
713

>  <Formula> (710)
C5H4N4

>  <MolWeight> (710)
120.11206

>  <CAT> (710)
F1732

>  <Name> (710)
purine

>  <CAS> (710)
120-73-0

>  <ALogP> (710)
-0.238

>  <Num_H_Acceptors> (710)
3

>  <Num_H_Donors> (710)
1

>  <Num_RotatableBonds> (710)
0

>  <PSA> (710)
0.454

>  <SMILES> (710)
N1C=NC2=C1C=NC=N2

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2080    3.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (711)
714

>  <Formula> (711)
C5H5N5

>  <MolWeight> (711)
135.1267

>  <CAT> (711)
F1793

>  <Name> (711)
7h-purin-6-amine

>  <CAS> (711)
73-24-5

>  <ALogP> (711)
-0.446

>  <Num_H_Acceptors> (711)
4

>  <Num_H_Donors> (711)
2

>  <Num_RotatableBonds> (711)
0

>  <PSA> (711)
0.585

>  <SMILES> (711)
NC1=NC=NC2=C1NC=N2

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4163    0.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (712)
715

>  <Formula> (712)
C3H2N2O3

>  <MolWeight> (712)
114.05958

>  <CAT> (712)
F1831

>  <Name> (712)
1,2,5-Oxadiazole-3-carboxylic acid

>  <CAS> (712)
88598-08-7

>  <ALogP> (712)
-0.308

>  <Num_H_Acceptors> (712)
4

>  <Num_H_Donors> (712)
1

>  <Num_RotatableBonds> (712)
1

>  <PSA> (712)
0.706

>  <SMILES> (712)
OC(=O)C1=NON=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (713)
716

>  <Formula> (713)
C6H6N2O

>  <MolWeight> (713)
122.12464

>  <CAT> (713)
F1590

>  <Name> (713)
picolinamide

>  <CAS> (713)
1452-77-3

>  <ALogP> (713)
0.11

>  <Num_H_Acceptors> (713)
2

>  <Num_H_Donors> (713)
1

>  <Num_RotatableBonds> (713)
1

>  <PSA> (713)
0.432

>  <SMILES> (713)
NC(=O)C1=NC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (714)
717

>  <Formula> (714)
C5H5N3O

>  <MolWeight> (714)
123.1127

>  <CAT> (714)
F1423

>  <Name> (714)
pyrazinamide

>  <CAS> (714)
98-96-4

>  <ALogP> (714)
-1.041

>  <Num_H_Acceptors> (714)
3

>  <Num_H_Donors> (714)
1

>  <Num_RotatableBonds> (714)
1

>  <PSA> (714)
0.524

>  <SMILES> (714)
NC(=O)C1=NC=CN=C1

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6402    2.8178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    2.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2135    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8679    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  5  1  1  0  0  0
  8  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
  8 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 11 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
>  <Mol_ID> (715)
718

>  <Formula> (715)
C13H19NO

>  <MolWeight> (715)
205.29606

>  <CAT> (715)
F1733

>  <Name> (715)
(1r,2r)-2-(benzylamino)cyclohexanol

>  <CAS> (715)
141553-09-5

>  <ALogP> (715)
2.259

>  <Num_H_Acceptors> (715)
2

>  <Num_H_Donors> (715)
2

>  <Num_RotatableBonds> (715)
3

>  <PSA> (715)
0.155

>  <SMILES> (715)
O[C@@H]1CCCC[C@H]1NCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5754    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7832    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    4.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    3.6915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0832    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975    2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7832    4.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  1  0  0  0  0
  9  3  2  0  0  0  0
 15  4  1  0  0  0  0
  5  4  2  0  0  0  0
 14  5  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 16  1  6  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <Mol_ID> (716)
719

>  <Formula> (716)
C12H11NO5

>  <MolWeight> (716)
249.21944

>  <CAT> (716)
F1779

>  <Name> (716)
(S)-(+)-2-Hydroxy-4-phthalimidobutyric Acid

>  <CAS> (716)
48172-10-7

>  <ALogP> (716)
0.002

>  <Num_H_Acceptors> (716)
5

>  <Num_H_Donors> (716)
2

>  <Num_RotatableBonds> (716)
4

>  <PSA> (716)
0.405

>  <SMILES> (716)
O[C@@H](CCN1C(=O)C2=C(C=CC=C2)C1=O)C(O)=O

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8509    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0600    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    3.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    4.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    5.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  6  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
>  <Mol_ID> (717)
720

>  <Formula> (717)
C11H13NO3

>  <MolWeight> (717)
207.22582

>  <CAT> (717)
F1658

>  <Name> (717)
n-acetyl-l-phenylalanine

>  <CAS> (717)
2018-61-3

>  <ALogP> (717)
0.895

>  <Num_H_Acceptors> (717)
3

>  <Num_H_Donors> (717)
2

>  <Num_RotatableBonds> (717)
4

>  <PSA> (717)
0.313

>  <SMILES> (717)
CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0107    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (718)
721

>  <Formula> (718)
C7H5NO4

>  <MolWeight> (718)
167.1189

>  <CAT> (718)
F1659

>  <Name> (718)
3,4-pyridinedicarboxylicacid

>  <CAS> (718)
490-11-9

>  <ALogP> (718)
-0.061

>  <Num_H_Acceptors> (718)
5

>  <Num_H_Donors> (718)
2

>  <Num_RotatableBonds> (718)
2

>  <PSA> (718)
0.537

>  <SMILES> (718)
OC(=O)C1=C(C=NC=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (719)
722

>  <Formula> (719)
C8H10O2

>  <MolWeight> (719)
138.1638

>  <CAT> (719)
F1850

>  <Name> (719)
4-Ethylresorcinol

>  <CAS> (719)
2896-60-8

>  <ALogP> (719)
2.288

>  <Num_H_Acceptors> (719)
2

>  <Num_H_Donors> (719)
2

>  <Num_RotatableBonds> (719)
1

>  <PSA> (719)
0.277

>  <SMILES> (719)
CCC1=C(O)C=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2148    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (720)
723

>  <Formula> (720)
C6H5ClO2

>  <MolWeight> (720)
144.5557

>  <CAT> (720)
F1573

>  <Name> (720)
4-chlororesorcinol

>  <CAS> (720)
95-88-5

>  <ALogP> (720)
2.01

>  <Num_H_Acceptors> (720)
2

>  <Num_H_Donors> (720)
2

>  <Num_RotatableBonds> (720)
0

>  <PSA> (720)
0.302

>  <SMILES> (720)
OC1=CC(O)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.4285    2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    2.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    1.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.9747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (721)
724

>  <Formula> (721)
C4H7ClN4

>  <MolWeight> (721)
146.57818

>  <CAT> (721)
F1554

>  <Name> (721)
1h-pyrazole-1-carboxamidinehydrochloride

>  <CAS> (721)
775445

>  <ALogP> (721)
0.49

>  <Num_H_Acceptors> (721)
2

>  <Num_H_Donors> (721)
2

>  <Num_RotatableBonds> (721)
1

>  <PSA> (721)
0.418

>  <SMILES> (721)
Cl.NC(=N)N1C=CC=N1

$$$$

csChFnd80/01132309412D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0107    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (722)
725

>  <Formula> (722)
C6H8ClN3

>  <MolWeight> (722)
157.60082

>  <CAT> (722)
F1734

>  <Name> (722)
pyridine-4-carboximidamidehydrochloride

>  <CAS> (722)
6345-27-3

>  <ALogP> (722)
0.118

>  <Num_H_Acceptors> (722)
2

>  <Num_H_Donors> (722)
2

>  <Num_RotatableBonds> (722)
1

>  <PSA> (722)
0.355

>  <SMILES> (722)
Cl.NC(=N)C1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (723)
726

>  <Formula> (723)
C8H10N2O2

>  <MolWeight> (723)
166.1772

>  <CAT> (723)
F1832

>  <Name> (723)
N-(2-Hydroxyethyl)picolinamide

>  <CAS> (723)
16347-06-1

>  <ALogP> (723)
-0.224

>  <Num_H_Acceptors> (723)
3

>  <Num_H_Donors> (723)
2

>  <Num_RotatableBonds> (723)
3

>  <PSA> (723)
0.36

>  <SMILES> (723)
OCCNC(=O)C1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    3.6031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    0.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    5.7138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  7  3  2  0  0  0  0
  4  6  2  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (724)
727

>  <Formula> (724)
C5H3ClN4

>  <MolWeight> (724)
154.55712

>  <CAT> (724)
F1735

>  <Name> (724)
6-chloro-[1,2,4]triazolo[4,3-b]pyridazine(wx636245)

>  <CAS> (724)
28593-24-0

>  <ALogP> (724)
1.031

>  <Num_H_Acceptors> (724)
3

>  <Num_H_Donors> (724)
0

>  <Num_RotatableBonds> (724)
0

>  <PSA> (724)
0.319

>  <SMILES> (724)
ClC1=NN2C=NN=C2C=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    3.6549    2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  9  5  1  0  0  0  0
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 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (725)
728

>  <Formula> (725)
C7H8N4

>  <MolWeight> (725)
148.16522

>  <CAT> (725)
F1736

>  <Name> (725)
6-Methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

>  <CAS> (725)
79173-38-9

>  <ALogP> (725)
0.597

>  <Num_H_Acceptors> (725)
3

>  <Num_H_Donors> (725)
2

>  <Num_RotatableBonds> (725)
0

>  <PSA> (725)
0.443

>  <SMILES> (725)
CC1=NC2=C(C=C1)C(N)=NN2

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
 10  2  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (726)
729

>  <Formula> (726)
C10H9NO

>  <MolWeight> (726)
159.18456

>  <CAT> (726)
F1737

>  <Name> (726)
6-methoxyquinoline

>  <CAS> (726)
5263-87-6

>  <ALogP> (726)
1.999

>  <Num_H_Acceptors> (726)
2

>  <Num_H_Donors> (726)
0

>  <Num_RotatableBonds> (726)
1

>  <PSA> (726)
0.138

>  <SMILES> (726)
COC1=CC2=C(C=C1)N=CC=C2

$$$$

csChFnd80/01132309412D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.1700    2.6536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    4.3012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  8  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
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 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (727)
730

>  <Formula> (727)
C8H14Cl2N4

>  <MolWeight> (727)
237.12956

>  <CAT> (727)
F1424

>  <Name> (727)
2-(1-piperazinyl)pyrimidinedihydrochloride

>  <CAS> (727)
94021-22-4

>  <ALogP> (727)
0.919

>  <Num_H_Acceptors> (727)
4

>  <Num_H_Donors> (727)
1

>  <Num_RotatableBonds> (727)
1

>  <PSA> (727)
0.164

>  <SMILES> (727)
Cl.Cl.C1CN(CCN1)C1=NC=CC=N1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (728)
731

>  <Formula> (728)
C9H7NO2

>  <MolWeight> (728)
161.15738

>  <CAT> (728)
F1586

>  <Name> (728)
2,4-quinolinediol

>  <CAS> (728)
86-95-3

>  <ALogP> (728)
2.071

>  <Num_H_Acceptors> (728)
3

>  <Num_H_Donors> (728)
2

>  <Num_RotatableBonds> (728)
0

>  <PSA> (728)
0.349

>  <SMILES> (728)
OC1=NC2=CC=CC=C2C(O)=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.7700    1.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    4.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    4.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
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 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (729)
732

>  <Formula> (729)
C7H6N4

>  <MolWeight> (729)
146.14934

>  <CAT> (729)
F1543

>  <Name> (729)
5-Phenyltetrazole

>  <CAS> (729)
18039-42-4

>  <ALogP> (729)
0.859

>  <Num_H_Acceptors> (729)
3

>  <Num_H_Donors> (729)
1

>  <Num_RotatableBonds> (729)
1

>  <PSA> (729)
0.39

>  <SMILES> (729)
N1N=NN=C1C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4166    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8415    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0498    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (730)
733

>  <Formula> (730)
C7H5NO4

>  <MolWeight> (730)
167.1189

>  <CAT> (730)
F1660

>  <Name> (730)
2,5-pyridinedicarboxylicacid

>  <CAS> (730)
100-26-5

>  <ALogP> (730)
0.367

>  <Num_H_Acceptors> (730)
5

>  <Num_H_Donors> (730)
2

>  <Num_RotatableBonds> (730)
2

>  <PSA> (730)
0.539

>  <SMILES> (730)
OC(=O)C1=CN=C(C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0642    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (731)
734

>  <Formula> (731)
C8H10N2O

>  <MolWeight> (731)
150.1778

>  <CAT> (731)
F1425

>  <Name> (731)
m-tolylurea

>  <CAS> (731)
63-99-0

>  <ALogP> (731)
1.226

>  <Num_H_Acceptors> (731)
1

>  <Num_H_Donors> (731)
2

>  <Num_RotatableBonds> (731)
1

>  <PSA> (731)
0.343

>  <SMILES> (731)
CC1=CC(NC(N)=O)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 11  1  1  0  0  0  0
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  4  5  1  0  0  0  0
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 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (732)
735

>  <Formula> (732)
C8H12N2O

>  <MolWeight> (732)
152.19368

>  <CAT> (732)
F1851

>  <Name> (732)
2-N-Methyl-2-pyridylaMinoethanol

>  <CAS> (732)
122321-04-4

>  <ALogP> (732)
0.841

>  <Num_H_Acceptors> (732)
3

>  <Num_H_Donors> (732)
1

>  <Num_RotatableBonds> (732)
3

>  <PSA> (732)
0.216

>  <SMILES> (732)
CN(CCO)C1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 13  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (733)
736

>  <Formula> (733)
C10H9NO2

>  <MolWeight> (733)
175.18396

>  <CAT> (733)
F1852

>  <Name> (733)
N-Ethylphthalimide

>  <CAS> (733)
5022-29-7

>  <ALogP> (733)
1.211

>  <Num_H_Acceptors> (733)
2

>  <Num_H_Donors> (733)
0

>  <Num_RotatableBonds> (733)
1

>  <PSA> (733)
0.219

>  <SMILES> (733)
CCN1C(=O)C2=C(C=CC=C2)C1=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    2.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (734)
737

>  <Formula> (734)
C8H9NO2

>  <MolWeight> (734)
151.16256

>  <CAT> (734)
F1661

>  <Name> (734)
3-pyridinepropionicacid

>  <CAS> (734)
3724-19-4

>  <ALogP> (734)
0.8

>  <Num_H_Acceptors> (734)
3

>  <Num_H_Donors> (734)
1

>  <Num_RotatableBonds> (734)
3

>  <PSA> (734)
0.32

>  <SMILES> (734)
OC(=O)CCC1=CN=CC=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2123    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  8  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (735)
738

>  <Formula> (735)
C12H18N2

>  <MolWeight> (735)
190.28472

>  <CAT> (735)
F1738

>  <Name> (735)
4-amino-1-benzylpiperidine

>  <CAS> (735)
50541-93-0

>  <ALogP> (735)
1.046

>  <Num_H_Acceptors> (735)
2

>  <Num_H_Donors> (735)
1

>  <Num_RotatableBonds> (735)
2

>  <PSA> (735)
0.145

>  <SMILES> (735)
NC1CCN(CC2=CC=CC=C2)CC1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    4.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    4.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (736)
739

>  <Formula> (736)
C5H5NO3S

>  <MolWeight> (736)
159.1631

>  <CAT> (736)
F1739

>  <Name> (736)
pyridine-3-sulfonic acid

>  <CAS> (736)
636-73-7

>  <ALogP> (736)
0.012

>  <Num_H_Acceptors> (736)
4

>  <Num_H_Donors> (736)
1

>  <Num_RotatableBonds> (736)
1

>  <PSA> (736)
0.54

>  <SMILES> (736)
OS(=O)(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2142    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (737)
740

>  <Formula> (737)
C4H5N3

>  <MolWeight> (737)
95.1026

>  <CAT> (737)
F1662

>  <Name> (737)
2-aminopyrazine

>  <CAS> (737)
5049-61-6

>  <ALogP> (737)
-0.679

>  <Num_H_Acceptors> (737)
3

>  <Num_H_Donors> (737)
1

>  <Num_RotatableBonds> (737)
0

>  <PSA> (737)
0.489

>  <SMILES> (737)
NC1=CN=CC=N1

$$$$

csChFnd80/01132309412D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.9566    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    2.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    5.2144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (738)
741

>  <Formula> (738)
C8H14Cl2N2

>  <MolWeight> (738)
209.11616

>  <CAT> (738)
F1740

>  <Name> (738)
betahistine dihydrochloride

>  <CAS> (738)
5579-84-0

>  <ALogP> (738)
1.444

>  <Num_H_Acceptors> (738)
2

>  <Num_H_Donors> (738)
1

>  <Num_RotatableBonds> (738)
3

>  <PSA> (738)
0.106

>  <SMILES> (738)
Cl.Cl.CNCCC1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4201    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    0.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
 11  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (739)
742

>  <Formula> (739)
C10H7NO2

>  <MolWeight> (739)
173.16808

>  <CAT> (739)
F1547

>  <Name> (739)
quinoline-3-carboxylicacid

>  <CAS> (739)
6480-68-8

>  <ALogP> (739)
1.646

>  <Num_H_Acceptors> (739)
3

>  <Num_H_Donors> (739)
1

>  <Num_RotatableBonds> (739)
1

>  <PSA> (739)
0.303

>  <SMILES> (739)
OC(=O)C1=CN=C2C=CC=CC2=C1

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.1698    3.5851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
 13  2  1  0  0  0  0
  3  4  1  0  0  0  0
  8  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (740)
743

>  <Formula> (740)
C11H17ClN2O

>  <MolWeight> (740)
228.71848

>  <CAT> (740)
F1405

>  <Name> (740)
1-£¨2-methoxyphenyl)piperazine dihcl

>  <CAS> (740)
5464-78-8

>  <ALogP> (740)
1.779

>  <Num_H_Acceptors> (740)
3

>  <Num_H_Donors> (740)
1

>  <Num_RotatableBonds> (740)
2

>  <PSA> (740)
0.102

>  <SMILES> (740)
Cl.COC1=CC=CC=C1N1CCNCC1

$$$$

csChFnd80/01132309412D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  9  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (741)
744

>  <Formula> (741)
C12H9N3

>  <MolWeight> (741)
195.21996

>  <CAT> (741)
F1795

>  <Name> (741)
2-(2-Pyridyl)benzimidazole

>  <CAS> (741)
1137-68-4

>  <ALogP> (741)
2.548

>  <Num_H_Acceptors> (741)
2

>  <Num_H_Donors> (741)
1

>  <Num_RotatableBonds> (741)
1

>  <PSA> (741)
0.223

>  <SMILES> (741)
N1C2=CC=CC=C2N=C1C1=CC=CC=N1

$$$$

csChFnd80/01132309412D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.1818    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  7  1  0  0  0  0
  8  2  2  0  0  0  0
  6  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (742)
745

>  <Formula> (742)
C7H8ClNO2

>  <MolWeight> (742)
173.59692

>  <CAT> (742)
F1742

>  <Name> (742)
4-pyridylaceticacid(hydrochlorideform)

>  <CAS> (742)
6622-91-9

>  <ALogP> (742)
0.725

>  <Num_H_Acceptors> (742)
3

>  <Num_H_Donors> (742)
1

>  <Num_RotatableBonds> (742)
2

>  <PSA> (742)
0.276

>  <SMILES> (742)
Cl.OC(=O)CC1=CC=NC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (743)
746

>  <Formula> (743)
C10H7NO2

>  <MolWeight> (743)
173.16808

>  <CAT> (743)
F1743

>  <Name> (743)
8-quinolinecarboxylicacid

>  <CAS> (743)
86-59-9

>  <ALogP> (743)
1.646

>  <Num_H_Acceptors> (743)
3

>  <Num_H_Donors> (743)
1

>  <Num_RotatableBonds> (743)
1

>  <PSA> (743)
0.303

>  <SMILES> (743)
OC(=O)C1=C2N=CC=CC2=CC=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.4263    3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    3.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    5.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    1.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (744)
747

>  <Formula> (744)
C11H10N2O

>  <MolWeight> (744)
186.2099

>  <CAT> (744)
F1427

>  <Name> (744)
4-(imidazol-1-yl)acetophenone

>  <CAS> (744)
10041-06-2

>  <ALogP> (744)
1.239

>  <Num_H_Acceptors> (744)
2

>  <Num_H_Donors> (744)
0

>  <Num_RotatableBonds> (744)
2

>  <PSA> (744)
0.185

>  <SMILES> (744)
CC(=O)C1=CC=C(C=C1)N1C=CN=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.9147    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.2892    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9622    4.5680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (745)
748

>  <Formula> (745)
C4H3N3O4

>  <MolWeight> (745)
157.08432

>  <CAT> (745)
F1744

>  <Name> (745)
4-nitro-3-pyrazolecarboxylicacid

>  <CAS> (745)
5334-40-7

>  <ALogP> (745)
0.226

>  <Num_H_Acceptors> (745)
5

>  <Num_H_Donors> (745)
2

>  <Num_RotatableBonds> (745)
2

>  <PSA> (745)
0.742

>  <SMILES> (745)
OC(=O)C1=NNC=C1[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0107    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    9.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (746)
749

>  <Formula> (746)
C12H15NO3

>  <MolWeight> (746)
221.2524

>  <CAT> (746)
F1745

>  <Name> (746)
4-(4-morpholinemethyl)benzoicacid

>  <CAS> (746)
62642-62-0

>  <ALogP> (746)
-1.814

>  <Num_H_Acceptors> (746)
4

>  <Num_H_Donors> (746)
1

>  <Num_RotatableBonds> (746)
3

>  <PSA> (746)
0.226

>  <SMILES> (746)
OC(=O)C1=CC=C(CN2CCOCC2)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (747)
750

>  <Formula> (747)
C7H7NO3

>  <MolWeight> (747)
153.13538

>  <CAT> (747)
F1747

>  <Name> (747)
methyl 5-hydroxynicotinate

>  <CAS> (747)
30766-22-4

>  <ALogP> (747)
0.292

>  <Num_H_Acceptors> (747)
4

>  <Num_H_Donors> (747)
1

>  <Num_RotatableBonds> (747)
2

>  <PSA> (747)
0.378

>  <SMILES> (747)
COC(=O)C1=CC(O)=CN=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0212    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    6.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
>  <Mol_ID> (748)
751

>  <Formula> (748)
C10H8N2

>  <MolWeight> (748)
156.18392

>  <CAT> (748)
F1748

>  <Name> (748)
4-phenylpyrimidine

>  <CAS> (748)
3438-48-0

>  <ALogP> (748)
1.998

>  <Num_H_Acceptors> (748)
2

>  <Num_H_Donors> (748)
0

>  <Num_RotatableBonds> (748)
1

>  <PSA> (748)
0.164

>  <SMILES> (748)
C1=CC=C(C=C1)C1=NC=NC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.4001    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.6450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
M  END
>  <Mol_ID> (749)
752

>  <Formula> (749)
C7H9O2P

>  <MolWeight> (749)
156.118921

>  <CAT> (749)
F1428

>  <Name> (749)
methylphenylphosphinic acid, 98%

>  <CAS> (749)
4271-13-0

>  <ALogP> (749)
1.186

>  <Num_H_Acceptors> (749)
2

>  <Num_H_Donors> (749)
1

>  <Num_RotatableBonds> (749)
1

>  <PSA> (749)
0.323

>  <SMILES> (749)
CP(O)(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2091    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 10  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <Mol_ID> (750)
753

>  <Formula> (750)
C10H7NO2

>  <MolWeight> (750)
173.16808

>  <CAT> (750)
F1749

>  <Name> (750)
quinoline-6-carboxylicacid

>  <CAS> (750)
10349-57-2

>  <ALogP> (750)
1.646

>  <Num_H_Acceptors> (750)
3

>  <Num_H_Donors> (750)
1

>  <Num_RotatableBonds> (750)
1

>  <PSA> (750)
0.303

>  <SMILES> (750)
OC(=O)C1=CC2=CC=CN=C2C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6457    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (751)
754

>  <Formula> (751)
C10H14N2O

>  <MolWeight> (751)
178.23096

>  <CAT> (751)
F1750

>  <Name> (751)
n,n-diethylnicotinamide

>  <CAS> (751)
59-26-7

>  <ALogP> (751)
0.79

>  <Num_H_Acceptors> (751)
2

>  <Num_H_Donors> (751)
0

>  <Num_RotatableBonds> (751)
3

>  <PSA> (751)
0.167

>  <SMILES> (751)
CCN(CC)C(=O)C1=CC=CN=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.7603    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
M  END
>  <Mol_ID> (752)
755

>  <Formula> (752)
C8H7N3S

>  <MolWeight> (752)
177.22628

>  <CAT> (752)
F1853

>  <Name> (752)
2-Amino-5-phenyl-1,3,4-thiadiazole

>  <CAS> (752)
37316

>  <ALogP> (752)
1.482

>  <Num_H_Acceptors> (752)
3

>  <Num_H_Donors> (752)
1

>  <Num_RotatableBonds> (752)
1

>  <PSA> (752)
0.474

>  <SMILES> (752)
NC1=NN=C(S1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.4001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
M  END
>  <Mol_ID> (753)
756

>  <Formula> (753)
C6H7O3P

>  <MolWeight> (753)
158.091741

>  <CAT> (753)
F1598

>  <Name> (753)
Phenylphosphonic acid

>  <CAS> (753)
1571-33-1

>  <ALogP> (753)
0.993

>  <Num_H_Acceptors> (753)
3

>  <Num_H_Donors> (753)
2

>  <Num_RotatableBonds> (753)
1

>  <PSA> (753)
0.478

>  <SMILES> (753)
OP(O)(=O)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2150    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4229    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    0.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (754)
757

>  <Formula> (754)
C8H8O3

>  <MolWeight> (754)
152.14732

>  <CAT> (754)
F1664

>  <Name> (754)
4-hydroxyphenylaceticacid

>  <CAS> (754)
156-38-7

>  <ALogP> (754)
1.252

>  <Num_H_Acceptors> (754)
3

>  <Num_H_Donors> (754)
2

>  <Num_RotatableBonds> (754)
2

>  <PSA> (754)
0.378

>  <SMILES> (754)
OC(=O)CC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0020    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    5.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (755)
758

>  <Formula> (755)
C8H9NO2

>  <MolWeight> (755)
151.16256

>  <CAT> (755)
F1533

>  <Name> (755)
3-methoxybenzamide

>  <CAS> (755)
5813-86-5

>  <ALogP> (755)
0.815

>  <Num_H_Acceptors> (755)
2

>  <Num_H_Donors> (755)
1

>  <Num_RotatableBonds> (755)
2

>  <PSA> (755)
0.326

>  <SMILES> (755)
COC1=CC(=CC=C1)C(N)=O

$$$$

csChFnd80/01132309412D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2110    5.6018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    5.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    6.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
 10  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
 13  3  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
 11  5  1  0  0  0  0
 14  8  2  0  0  0  0
  9 11  2  0  0  0  0
 12  9  1  0  0  0  0
 15 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (756)
759

>  <Formula> (756)
C9H9NO5S

>  <MolWeight> (756)
243.23646

>  <CAT> (756)
F1531

>  <Name> (756)
8-hydroxy-5-quinolinesulfonic acid hydrate

>  <CAS> (756)
283158-18-9

>  <ALogP> (756)
0.899

>  <Num_H_Acceptors> (756)
6

>  <Num_H_Donors> (756)
3

>  <Num_RotatableBonds> (756)
1

>  <PSA> (756)
0.564

>  <SMILES> (756)
O.OC1=CC=C(C2=C1N=CC=C2)S(O)(=O)=O

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.5615    1.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    2.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4719    4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3243    6.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    5.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (757)
760

>  <Formula> (757)
C10H8N2O2

>  <MolWeight> (757)
188.18272

>  <CAT> (757)
F1751

>  <Name> (757)
3-phenyl-1h-pyrazole-5-carboxylic acid(wxc07285)

>  <CAS> (757)
5071-61-4

>  <ALogP> (757)
2.142

>  <Num_H_Acceptors> (757)
3

>  <Num_H_Donors> (757)
2

>  <Num_RotatableBonds> (757)
2

>  <PSA> (757)
0.366

>  <SMILES> (757)
OC(=O)C1=CC(=NN1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    1.4355    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  8  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <Mol_ID> (758)
761

>  <Formula> (758)
C10H17NO4

>  <MolWeight> (758)
215.24628

>  <CAT> (758)
F1752

>  <Name> (758)
1-(boc-amino)cyclobutanecarboxylicacid

>  <CAS> (758)
120728-10-1

>  <ALogP> (758)
1.445

>  <Num_H_Acceptors> (758)
4

>  <Num_H_Donors> (758)
2

>  <Num_RotatableBonds> (758)
4

>  <PSA> (758)
0.333

>  <SMILES> (758)
CC(C)(C)OC(=O)NC1(CCC1)C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7643    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (759)
762

>  <Formula> (759)
C8H10O2

>  <MolWeight> (759)
138.1638

>  <CAT> (759)
F1863

>  <Name> (759)
2-Phenoxyethanol

>  <CAS> (759)
122-99-6

>  <ALogP> (759)
1.274

>  <Num_H_Acceptors> (759)
2

>  <Num_H_Donors> (759)
1

>  <Num_RotatableBonds> (759)
3

>  <PSA> (759)
29.46

>  <SMILES> (759)
OCCOC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6419    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.7845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
>  <Mol_ID> (760)
763

>  <Formula> (760)
C6H5ClO

>  <MolWeight> (760)
128.5563

>  <CAT> (760)
F1864

>  <Name> (760)
4-Chlorophenol

>  <CAS> (760)
106-48-9

>  <ALogP> (760)
2.252

>  <Num_H_Acceptors> (760)
1

>  <Num_H_Donors> (760)
1

>  <Num_RotatableBonds> (760)
0

>  <PSA> (760)
20.23

>  <SMILES> (760)
OC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.2661    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    2.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (761)
764

>  <Formula> (761)
C6H6O3

>  <MolWeight> (761)
126.11004

>  <CAT> (761)
F1865

>  <Name> (761)
Methyl 2-furoate

>  <CAS> (761)
611-13-2

>  <ALogP> (761)
1.08

>  <Num_H_Acceptors> (761)
2

>  <Num_H_Donors> (761)
0

>  <Num_RotatableBonds> (761)
2

>  <PSA> (761)
39.44

>  <SMILES> (761)
COC(=O)C1=CC=CO1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (762)
765

>  <Formula> (762)
C6H5Cl2N

>  <MolWeight> (762)
162.0166

>  <CAT> (762)
F1866

>  <Name> (762)
2,5-Dichloroaniline

>  <CAS> (762)
95-82-9

>  <ALogP> (762)
2.412

>  <Num_H_Acceptors> (762)
1

>  <Num_H_Donors> (762)
1

>  <Num_RotatableBonds> (762)
0

>  <PSA> (762)
26.02

>  <SMILES> (762)
NC1=C(Cl)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4196    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    5.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
>  <Mol_ID> (763)
766

>  <Formula> (763)
C8H10O

>  <MolWeight> (763)
122.1644

>  <CAT> (763)
F1867

>  <Name> (763)
2,4-Dimethylphenol

>  <CAS> (763)
105-67-9

>  <ALogP> (763)
2.56

>  <Num_H_Acceptors> (763)
1

>  <Num_H_Donors> (763)
1

>  <Num_RotatableBonds> (763)
0

>  <PSA> (763)
20.23

>  <SMILES> (763)
CC1=CC(C)=C(O)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6489    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    2.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  END
>  <Mol_ID> (764)
767

>  <Formula> (764)
C6H7NO

>  <MolWeight> (764)
109.12588

>  <CAT> (764)
F1868

>  <Name> (764)
4-Aminophenol

>  <CAS> (764)
123-30-8

>  <ALogP> (764)
0.841

>  <Num_H_Acceptors> (764)
2

>  <Num_H_Donors> (764)
2

>  <Num_RotatableBonds> (764)
0

>  <PSA> (764)
46.25

>  <SMILES> (764)
NC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.0719    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    2.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    4.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (765)
768

>  <Formula> (765)
C8H10O

>  <MolWeight> (765)
122.1644

>  <CAT> (765)
F1869

>  <Name> (765)
3,5-Dimethylphenol

>  <CAS> (765)
108-68-9

>  <ALogP> (765)
2.56

>  <Num_H_Acceptors> (765)
1

>  <Num_H_Donors> (765)
1

>  <Num_RotatableBonds> (765)
0

>  <PSA> (765)
20.23

>  <SMILES> (765)
CC1=CC(O)=CC(C)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7915    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    1.4128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (766)
769

>  <Formula> (766)
C7H8ClN

>  <MolWeight> (766)
141.59812

>  <CAT> (766)
F1870

>  <Name> (766)
5-Chloro-2-methylaniline

>  <CAS> (766)
95-79-4

>  <ALogP> (766)
2.234

>  <Num_H_Acceptors> (766)
1

>  <Num_H_Donors> (766)
1

>  <Num_RotatableBonds> (766)
0

>  <PSA> (766)
26.02

>  <SMILES> (766)
CC1=CC=C(Cl)C=C1N

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6344    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  1  0  0  0  0
 11  8  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
>  <Mol_ID> (767)
770

>  <Formula> (767)
C10H8O3

>  <MolWeight> (767)
176.16872

>  <CAT> (767)
F1871

>  <Name> (767)
4-Methylumbelliferone

>  <CAS> (767)
90-33-5

>  <ALogP> (767)
2.104

>  <Num_H_Acceptors> (767)
3

>  <Num_H_Donors> (767)
1

>  <Num_RotatableBonds> (767)
0

>  <PSA> (767)
46.53

>  <SMILES> (767)
CC1=CC(=O)OC2=C1C=CC(O)=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4404    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <Mol_ID> (768)
771

>  <Formula> (768)
C7H8O2

>  <MolWeight> (768)
124.13722

>  <CAT> (768)
F1872

>  <Name> (768)
3-Methoxyphenol

>  <CAS> (768)
150-19-6

>  <ALogP> (768)
1.571

>  <Num_H_Acceptors> (768)
2

>  <Num_H_Donors> (768)
1

>  <Num_RotatableBonds> (768)
1

>  <PSA> (768)
29.46

>  <SMILES> (768)
COC1=CC=CC(O)=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.1708    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    3.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  7  2  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
  4 12  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (769)
772

>  <Formula> (769)
C10H8O2

>  <MolWeight> (769)
160.16932

>  <CAT> (769)
F1873

>  <Name> (769)
1,5-Dihydroxynaphthalene

>  <CAS> (769)
83-56-7

>  <ALogP> (769)
2.254

>  <Num_H_Acceptors> (769)
2

>  <Num_H_Donors> (769)
2

>  <Num_RotatableBonds> (769)
0

>  <PSA> (769)
40.46

>  <SMILES> (769)
OC1=CC=CC2=C(O)C=CC=C12

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4216    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    1.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (770)
773

>  <Formula> (770)
C7H8O2

>  <MolWeight> (770)
124.13722

>  <CAT> (770)
F1874

>  <Name> (770)
2-Methylresorcinol

>  <CAS> (770)
608-25-3

>  <ALogP> (770)
1.832

>  <Num_H_Acceptors> (770)
2

>  <Num_H_Donors> (770)
2

>  <Num_RotatableBonds> (770)
0

>  <PSA> (770)
40.46

>  <SMILES> (770)
CC1=C(O)C=CC=C1O

$$$$

csChFnd80/01132309412D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6273    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
  3  9  1  0  0  0  0
 19 15  2  0  0  0  0
 18 17  2  0  0  0  0
M  END
>  <Mol_ID> (771)
774

>  <Formula> (771)
C17H20N2

>  <MolWeight> (771)
252.3541

>  <CAT> (771)
F1875

>  <Name> (771)
Benzhydrylpiperazine

>  <CAS> (771)
841-77-0

>  <ALogP> (771)
2.937

>  <Num_H_Acceptors> (771)
2

>  <Num_H_Donors> (771)
1

>  <Num_RotatableBonds> (771)
3

>  <PSA> (771)
15.27

>  <SMILES> (771)
C1CN(CCN1)C(C1=CC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3522    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <Mol_ID> (772)
775

>  <Formula> (772)
C10H15N

>  <MolWeight> (772)
149.2328

>  <CAT> (772)
F1877

>  <Name> (772)
4-Butylaniline

>  <CAS> (772)
104-13-2

>  <ALogP> (772)
2.938

>  <Num_H_Acceptors> (772)
1

>  <Num_H_Donors> (772)
1

>  <Num_RotatableBonds> (772)
3

>  <PSA> (772)
26.02

>  <SMILES> (772)
CCCCC1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5225    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (773)
776

>  <Formula> (773)
C11H16O2

>  <MolWeight> (773)
180.24354

>  <CAT> (773)
F1878

>  <Name> (773)
3-tert-Butyl-4-hydroxyanisole

>  <CAS> (773)
121-00-6

>  <ALogP> (773)
2.972

>  <Num_H_Acceptors> (773)
2

>  <Num_H_Donors> (773)
1

>  <Num_RotatableBonds> (773)
2

>  <PSA> (773)
29.46

>  <SMILES> (773)
COC1=CC=C(O)C(=C1)C(C)(C)C

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7764    2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    1.9678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
>  <Mol_ID> (774)
777

>  <Formula> (774)
C6H4Cl2O

>  <MolWeight> (774)
163.00136

>  <CAT> (774)
F1880

>  <Name> (774)
2,5-Dichlorophenol

>  <CAS> (774)
583-78-8

>  <ALogP> (774)
2.916

>  <Num_H_Acceptors> (774)
1

>  <Num_H_Donors> (774)
1

>  <Num_RotatableBonds> (774)
0

>  <PSA> (774)
20.23

>  <SMILES> (774)
OC1=C(Cl)C=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1015    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    2.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <Mol_ID> (775)
778

>  <Formula> (775)
C5H4O3

>  <MolWeight> (775)
112.08346

>  <CAT> (775)
F1883

>  <Name> (775)
2-Furoic acid

>  <CAS> (775)
88-14-2

>  <ALogP> (775)
0.855

>  <Num_H_Acceptors> (775)
2

>  <Num_H_Donors> (775)
1

>  <Num_RotatableBonds> (775)
1

>  <PSA> (775)
50.44

>  <SMILES> (775)
OC(=O)C1=CC=CO1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8504    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
  5  7  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (776)
779

>  <Formula> (776)
C10H10O4

>  <MolWeight> (776)
194.184

>  <CAT> (776)
F1884

>  <Name> (776)
Methyl 1,4-Benzodioxane-2-carboxylate

>  <CAS> (776)
3663-79-4

>  <ALogP> (776)
1.458

>  <Num_H_Acceptors> (776)
4

>  <Num_H_Donors> (776)
0

>  <Num_RotatableBonds> (776)
2

>  <PSA> (776)
44.76

>  <SMILES> (776)
COC(=O)C1COC2=C(O1)C=CC=C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4323    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    5.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (777)
780

>  <Formula> (777)
C6H5Cl2N

>  <MolWeight> (777)
162.0166

>  <CAT> (777)
F1886

>  <Name> (777)
3,4-Dichloroaniline

>  <CAS> (777)
95-76-1

>  <ALogP> (777)
2.412

>  <Num_H_Acceptors> (777)
1

>  <Num_H_Donors> (777)
1

>  <Num_RotatableBonds> (777)
0

>  <PSA> (777)
26.02

>  <SMILES> (777)
NC1=CC(Cl)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (778)
781

>  <Formula> (778)
C6H5BrO

>  <MolWeight> (778)
173.0073

>  <CAT> (778)
F1887

>  <Name> (778)
4-Bromophbenol

>  <CAS> (778)
106-41-2

>  <ALogP> (778)
2.336

>  <Num_H_Acceptors> (778)
1

>  <Num_H_Donors> (778)
1

>  <Num_RotatableBonds> (778)
0

>  <PSA> (778)
20.23

>  <SMILES> (778)
OC1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.1947    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  4  2  0  0  0  0
M  END
>  <Mol_ID> (779)
782

>  <Formula> (779)
C9H13N

>  <MolWeight> (779)
135.20622

>  <CAT> (779)
F1889

>  <Name> (779)
4-Isopropylaniline

>  <CAS> (779)
99-88-7

>  <ALogP> (779)
2.277

>  <Num_H_Acceptors> (779)
1

>  <Num_H_Donors> (779)
1

>  <Num_RotatableBonds> (779)
1

>  <PSA> (779)
26.02

>  <SMILES> (779)
CC(C)C1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6983    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (780)
783

>  <Formula> (780)
C7H12O2

>  <MolWeight> (780)
128.16898

>  <CAT> (780)
F1890

>  <Name> (780)
Cyclohexanecarboxylic acid

>  <CAS> (780)
98-89-5

>  <ALogP> (780)
1.921

>  <Num_H_Acceptors> (780)
2

>  <Num_H_Donors> (780)
1

>  <Num_RotatableBonds> (780)
1

>  <PSA> (780)
37.29

>  <SMILES> (780)
OC(=O)C1CCCCC1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4059    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  7 10  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
>  <Mol_ID> (781)
784

>  <Formula> (781)
C8H8O2

>  <MolWeight> (781)
136.14792

>  <CAT> (781)
F1891

>  <Name> (781)
1,4-Benzodioxan

>  <CAS> (781)
493-09-4

>  <ALogP> (781)
1.615

>  <Num_H_Acceptors> (781)
2

>  <Num_H_Donors> (781)
0

>  <Num_RotatableBonds> (781)
0

>  <PSA> (781)
18.46

>  <SMILES> (781)
C1COC2=CC=CC=C2O1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6602    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (782)
785

>  <Formula> (782)
C7H8ClN

>  <MolWeight> (782)
141.59812

>  <CAT> (782)
F1892

>  <Name> (782)
3-Chloro-4-methylaniline

>  <CAS> (782)
95-74-9

>  <ALogP> (782)
2.234

>  <Num_H_Acceptors> (782)
1

>  <Num_H_Donors> (782)
1

>  <Num_RotatableBonds> (782)
0

>  <PSA> (782)
26.02

>  <SMILES> (782)
CC1=C(Cl)C=C(N)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4297    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (783)
786

>  <Formula> (783)
C7H8ClN

>  <MolWeight> (783)
141.59812

>  <CAT> (783)
F1893

>  <Name> (783)
3-Chloro-2-methylaniline

>  <CAS> (783)
87-60-5

>  <ALogP> (783)
2.234

>  <Num_H_Acceptors> (783)
1

>  <Num_H_Donors> (783)
1

>  <Num_RotatableBonds> (783)
0

>  <PSA> (783)
26.02

>  <SMILES> (783)
CC1=C(N)C=CC=C1Cl

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6523    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
>  <Mol_ID> (784)
787

>  <Formula> (784)
C10H15N

>  <MolWeight> (784)
149.2328

>  <CAT> (784)
F1894

>  <Name> (784)
2,6-Diethylaniline

>  <CAS> (784)
579-66-8

>  <ALogP> (784)
2.968

>  <Num_H_Acceptors> (784)
1

>  <Num_H_Donors> (784)
1

>  <Num_RotatableBonds> (784)
2

>  <PSA> (784)
26.02

>  <SMILES> (784)
CCC1=CC=CC(CC)=C1N

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (785)
788

>  <Formula> (785)
C10H12O

>  <MolWeight> (785)
148.20168

>  <CAT> (785)
F1895

>  <Name> (785)
4-Ethylacetophenone

>  <CAS> (785)
937-30-4

>  <ALogP> (785)
2.512

>  <Num_H_Acceptors> (785)
1

>  <Num_H_Donors> (785)
0

>  <Num_RotatableBonds> (785)
2

>  <PSA> (785)
17.07

>  <SMILES> (785)
CCC1=CC=C(C=C1)C(C)=O

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.8445    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (786)
789

>  <Formula> (786)
C7H9N

>  <MolWeight> (786)
107.15306

>  <CAT> (786)
F1896

>  <Name> (786)
Benzylamine

>  <CAS> (786)
100-46-9

>  <ALogP> (786)
0.935

>  <Num_H_Acceptors> (786)
1

>  <Num_H_Donors> (786)
1

>  <Num_RotatableBonds> (786)
1

>  <PSA> (786)
26.02

>  <SMILES> (786)
NCC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8435    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
>  <Mol_ID> (787)
790

>  <Formula> (787)
C7H5ClO2

>  <MolWeight> (787)
156.5664

>  <CAT> (787)
F1897

>  <Name> (787)
4-Chlorobenzoic acid

>  <CAS> (787)
27336

>  <ALogP> (787)
2.124

>  <Num_H_Acceptors> (787)
2

>  <Num_H_Donors> (787)
1

>  <Num_RotatableBonds> (787)
1

>  <PSA> (787)
37.29

>  <SMILES> (787)
OC(=O)C1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6040    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    4.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (788)
791

>  <Formula> (788)
C9H13N

>  <MolWeight> (788)
135.20622

>  <CAT> (788)
F1901

>  <Name> (788)
2-Ethyl-6-methylaniline

>  <CAS> (788)
24549-06-2

>  <ALogP> (788)
2.512

>  <Num_H_Acceptors> (788)
1

>  <Num_H_Donors> (788)
1

>  <Num_RotatableBonds> (788)
1

>  <PSA> (788)
26.02

>  <SMILES> (788)
CCC1=C(N)C(C)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4343    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.4109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (789)
792

>  <Formula> (789)
C6H5Cl2N

>  <MolWeight> (789)
162.0166

>  <CAT> (789)
F1902

>  <Name> (789)
2,3-Dichloroaniline

>  <CAS> (789)
608-27-5

>  <ALogP> (789)
2.412

>  <Num_H_Acceptors> (789)
1

>  <Num_H_Donors> (789)
1

>  <Num_RotatableBonds> (789)
0

>  <PSA> (789)
26.02

>  <SMILES> (789)
NC1=C(Cl)C(Cl)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6347    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.4029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
>  <Mol_ID> (790)
793

>  <Formula> (790)
C9H13NO

>  <MolWeight> (790)
151.20562

>  <CAT> (790)
F1905

>  <Name> (790)
1-(4-METHOXY-PHENYL)-ETHYLAMINE

>  <CAS> (790)
6298-96-0

>  <ALogP> (790)
1.297

>  <Num_H_Acceptors> (790)
2

>  <Num_H_Donors> (790)
1

>  <Num_RotatableBonds> (790)
2

>  <PSA> (790)
35.25

>  <SMILES> (790)
COC1=CC=C(C=C1)C(C)N

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4232    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    6.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (791)
794

>  <Formula> (791)
C7H6O4

>  <MolWeight> (791)
154.12014

>  <CAT> (791)
F1908

>  <Name> (791)
2,4-Dihydroxybenzoic acid

>  <CAS> (791)
89-86-1

>  <ALogP> (791)
0.975

>  <Num_H_Acceptors> (791)
4

>  <Num_H_Donors> (791)
3

>  <Num_RotatableBonds> (791)
1

>  <PSA> (791)
77.76

>  <SMILES> (791)
OC(=O)C1=C(O)C=C(O)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8504    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
>  <Mol_ID> (792)
795

>  <Formula> (792)
C8H10N2O

>  <MolWeight> (792)
150.1778

>  <CAT> (792)
F1910

>  <Name> (792)
O-TOLYLUREA

>  <CAS> (792)
614-77-7

>  <ALogP> (792)
1.226

>  <Num_H_Acceptors> (792)
1

>  <Num_H_Donors> (792)
2

>  <Num_RotatableBonds> (792)
1

>  <PSA> (792)
55.12

>  <SMILES> (792)
CC1=C(NC(N)=O)C=CC=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.4096    2.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.2832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6072    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (793)
796

>  <Formula> (793)
C5H11NO

>  <MolWeight> (793)
101.14694

>  <CAT> (793)
F1911

>  <Name> (793)
2-Tetrahydrofurfurylamine

>  <CAS> (793)
4795-29-3

>  <ALogP> (793)
-0.289

>  <Num_H_Acceptors> (793)
2

>  <Num_H_Donors> (793)
1

>  <Num_RotatableBonds> (793)
1

>  <PSA> (793)
35.25

>  <SMILES> (793)
NCC1CCCO1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4182    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
>  <Mol_ID> (794)
797

>  <Formula> (794)
C8H10O

>  <MolWeight> (794)
122.1644

>  <CAT> (794)
F1912

>  <Name> (794)
2-Methylanisole

>  <CAS> (794)
578-58-5

>  <ALogP> (794)
2.299

>  <Num_H_Acceptors> (794)
1

>  <Num_H_Donors> (794)
0

>  <Num_RotatableBonds> (794)
1

>  <PSA> (794)
9.23

>  <SMILES> (794)
COC1=C(C)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6386    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931    2.6465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.0935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314    0.8740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (795)
798

>  <Formula> (795)
C7H6F3N

>  <MolWeight> (795)
161.1244496

>  <CAT> (795)
F1913

>  <Name> (795)
3-Aminobenzotrifluoride

>  <CAS> (795)
98-16-8

>  <ALogP> (795)
2.025

>  <Num_H_Acceptors> (795)
1

>  <Num_H_Donors> (795)
1

>  <Num_RotatableBonds> (795)
1

>  <PSA> (795)
26.02

>  <SMILES> (795)
NC1=CC(=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3821    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5  2  2  0  0  0  0
M  END
>  <Mol_ID> (796)
799

>  <Formula> (796)
C9H12O

>  <MolWeight> (796)
136.19098

>  <CAT> (796)
F1914

>  <Name> (796)
4-Propylphenol

>  <CAS> (796)
645-56-7

>  <ALogP> (796)
2.986

>  <Num_H_Acceptors> (796)
1

>  <Num_H_Donors> (796)
1

>  <Num_RotatableBonds> (796)
2

>  <PSA> (796)
20.23

>  <SMILES> (796)
CCCC1=CC=C(O)C=C1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8502    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  8  2  0  0  0  0
  6  1  2  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
>  <Mol_ID> (797)
800

>  <Formula> (797)
C10H12O3

>  <MolWeight> (797)
180.20048

>  <CAT> (797)
F1915

>  <Name> (797)
3,4-Dimethoxyacetophenone

>  <CAS> (797)
1131-62-0

>  <ALogP> (797)
1.537

>  <Num_H_Acceptors> (797)
3

>  <Num_H_Donors> (797)
0

>  <Num_RotatableBonds> (797)
3

>  <PSA> (797)
35.53

>  <SMILES> (797)
COC1=CC=C(C=C1OC)C(C)=O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2266    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    6.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  2  2  0  0  0  0
  5  8  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
>  <Mol_ID> (798)
801

>  <Formula> (798)
C7H4Cl2O2

>  <MolWeight> (798)
191.01146

>  <CAT> (798)
F1916

>  <Name> (798)
3,4-Dichlorobenzoic acid

>  <CAS> (798)
51-44-5

>  <ALogP> (798)
2.788

>  <Num_H_Acceptors> (798)
2

>  <Num_H_Donors> (798)
1

>  <Num_RotatableBonds> (798)
1

>  <PSA> (798)
37.29

>  <SMILES> (798)
OC(=O)C1=CC(Cl)=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.2297    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
>  <Mol_ID> (799)
802

>  <Formula> (799)
C7H5FO2

>  <MolWeight> (799)
140.1118032

>  <CAT> (799)
F1917

>  <Name> (799)
4-Fluoro benzoic acid

>  <CAS> (799)
456-22-4

>  <ALogP> (799)
1.665

>  <Num_H_Acceptors> (799)
2

>  <Num_H_Donors> (799)
1

>  <Num_RotatableBonds> (799)
1

>  <PSA> (799)
37.29

>  <SMILES> (799)
OC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.3147    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (800)
803

>  <Formula> (800)
C7H15N

>  <MolWeight> (800)
113.2007

>  <CAT> (800)
F1918

>  <Name> (800)
N-Methylcyclohexylamine

>  <CAS> (800)
100-60-7

>  <ALogP> (800)
1.642

>  <Num_H_Acceptors> (800)
1

>  <Num_H_Donors> (800)
1

>  <Num_RotatableBonds> (800)
1

>  <PSA> (800)
12.03

>  <SMILES> (800)
CNC1CCCCC1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6273    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
  3  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (801)
804

>  <Formula> (801)
C9H11N

>  <MolWeight> (801)
133.19034

>  <CAT> (801)
F1919

>  <Name> (801)
1,2,3,4-Tetrahydroquinoline

>  <CAS> (801)
635-46-1

>  <ALogP> (801)
2.169

>  <Num_H_Acceptors> (801)
1

>  <Num_H_Donors> (801)
1

>  <Num_RotatableBonds> (801)
0

>  <PSA> (801)
12.03

>  <SMILES> (801)
C1CNC2=CC=CC=C2C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4216    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (802)
805

>  <Formula> (802)
C8H10O

>  <MolWeight> (802)
122.1644

>  <CAT> (802)
F1920

>  <Name> (802)
1-Hydroxy-2,3-dimethylbenzene

>  <CAS> (802)
526-75-0

>  <ALogP> (802)
2.56

>  <Num_H_Acceptors> (802)
1

>  <Num_H_Donors> (802)
1

>  <Num_RotatableBonds> (802)
0

>  <PSA> (802)
20.23

>  <SMILES> (802)
CC1=CC=CC(O)=C1C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1706    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    3.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (803)
806

>  <Formula> (803)
C9H13N

>  <MolWeight> (803)
135.20622

>  <CAT> (803)
F1921

>  <Name> (803)
2-Isopropylaniline

>  <CAS> (803)
643-28-7

>  <ALogP> (803)
2.277

>  <Num_H_Acceptors> (803)
1

>  <Num_H_Donors> (803)
1

>  <Num_RotatableBonds> (803)
1

>  <PSA> (803)
26.02

>  <SMILES> (803)
CC(C)C1=C(N)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1706    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    3.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (804)
807

>  <Formula> (804)
C9H12O

>  <MolWeight> (804)
136.19098

>  <CAT> (804)
F1922

>  <Name> (804)
2-Isopropylphenol

>  <CAS> (804)
88-69-7

>  <ALogP> (804)
2.782

>  <Num_H_Acceptors> (804)
1

>  <Num_H_Donors> (804)
1

>  <Num_RotatableBonds> (804)
1

>  <PSA> (804)
20.23

>  <SMILES> (804)
CC(C)C1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.0371    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
  9  3  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (805)
808

>  <Formula> (805)
C12H11NO

>  <MolWeight> (805)
185.22184

>  <CAT> (805)
F1923

>  <Name> (805)
4-Phenoxyaniline

>  <CAS> (805)
139-59-3

>  <ALogP> (805)
2.643

>  <Num_H_Acceptors> (805)
2

>  <Num_H_Donors> (805)
1

>  <Num_RotatableBonds> (805)
2

>  <PSA> (805)
35.25

>  <SMILES> (805)
NC1=CC=C(OC2=CC=CC=C2)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1693    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    3.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (806)
809

>  <Formula> (806)
C7H5IO2

>  <MolWeight> (806)
248.01787

>  <CAT> (806)
F1925

>  <Name> (806)
2-Iodobenzoic acid

>  <CAS> (806)
88-67-5

>  <ALogP> (806)
2.037

>  <Num_H_Acceptors> (806)
2

>  <Num_H_Donors> (806)
1

>  <Num_RotatableBonds> (806)
1

>  <PSA> (806)
37.29

>  <SMILES> (806)
OC(=O)C1=C(I)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8435    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  8  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
>  <Mol_ID> (807)
810

>  <Formula> (807)
C10H11FO

>  <MolWeight> (807)
166.1921432

>  <CAT> (807)
F1926

>  <Name> (807)
1-(4-FLUORO-PHENYL)-BUTAN-1-ONE

>  <CAS> (807)
582-83-2

>  <ALogP> (807)
2.898

>  <Num_H_Acceptors> (807)
1

>  <Num_H_Donors> (807)
0

>  <Num_RotatableBonds> (807)
3

>  <PSA> (807)
17.07

>  <SMILES> (807)
CCCC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3942    1.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (808)
811

>  <Formula> (808)
C7H16N2

>  <MolWeight> (808)
128.21534

>  <CAT> (808)
F1927

>  <Name> (808)
1-Methyl-4-(methylamino)piperidine

>  <CAS> (808)
73579-08-5

>  <ALogP> (808)
-0.105

>  <Num_H_Acceptors> (808)
2

>  <Num_H_Donors> (808)
1

>  <Num_RotatableBonds> (808)
1

>  <PSA> (808)
15.27

>  <SMILES> (808)
CNC1CCN(C)CC1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0580    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    2.1044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    4.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
>  <Mol_ID> (809)
812

>  <Formula> (809)
C8H9NOS

>  <MolWeight> (809)
167.22816

>  <CAT> (809)
F1928

>  <Name> (809)
4-METHOXYTHIOBENZAMIDE

>  <CAS> (809)
2362-64-3

>  <ALogP> (809)
1.683

>  <Num_H_Acceptors> (809)
2

>  <Num_H_Donors> (809)
1

>  <Num_RotatableBonds> (809)
2

>  <PSA> (809)
67.34

>  <SMILES> (809)
COC1=CC=C(C=C1)C(N)=S

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2164    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    5.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
  8  3  2  0  0  0  0
M  END
>  <Mol_ID> (810)
813

>  <Formula> (810)
C12H16O

>  <MolWeight> (810)
176.25484

>  <CAT> (810)
F1929

>  <Name> (810)
4'-tert-Butylacetophenone

>  <CAS> (810)
943-27-1

>  <ALogP> (810)
2.97

>  <Num_H_Acceptors> (810)
1

>  <Num_H_Donors> (810)
0

>  <Num_RotatableBonds> (810)
2

>  <PSA> (810)
17.07

>  <SMILES> (810)
CC(=O)C1=CC=C(C=C1)C(C)(C)C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1106    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <Mol_ID> (811)
814

>  <Formula> (811)
C9H12O

>  <MolWeight> (811)
136.19098

>  <CAT> (811)
F1930

>  <Name> (811)
2,3,6-Trimethylphenol

>  <CAS> (811)
2416-94-6

>  <ALogP> (811)
3.046

>  <Num_H_Acceptors> (811)
1

>  <Num_H_Donors> (811)
1

>  <Num_RotatableBonds> (811)
0

>  <PSA> (811)
20.23

>  <SMILES> (811)
CC1=CC=C(C)C(O)=C1C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (812)
815

>  <Formula> (812)
C7H5ClO2

>  <MolWeight> (812)
156.5664

>  <CAT> (812)
F1931

>  <Name> (812)
2-Chlorobenzoic acid

>  <CAS> (812)
118-91-2

>  <ALogP> (812)
2.124

>  <Num_H_Acceptors> (812)
2

>  <Num_H_Donors> (812)
1

>  <Num_RotatableBonds> (812)
1

>  <PSA> (812)
37.29

>  <SMILES> (812)
OC(=O)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.2071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
>  <Mol_ID> (813)
816

>  <Formula> (813)
C8H10BrN

>  <MolWeight> (813)
200.0757

>  <CAT> (813)
F1933

>  <Name> (813)
2-Bromo-N,N-dimethylaniline

>  <CAS> (813)
698-00-0

>  <ALogP> (813)
2.74

>  <Num_H_Acceptors> (813)
1

>  <Num_H_Donors> (813)
0

>  <Num_RotatableBonds> (813)
1

>  <PSA> (813)
3.24

>  <SMILES> (813)
CN(C)C1=C(Br)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8504    4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
>  <Mol_ID> (814)
817

>  <Formula> (814)
C10H12O

>  <MolWeight> (814)
148.20168

>  <CAT> (814)
F1934

>  <Name> (814)
METHALLYL PHENYL ETHER

>  <CAS> (814)
5820-22-4

>  <ALogP> (814)
2.876

>  <Num_H_Acceptors> (814)
1

>  <Num_H_Donors> (814)
0

>  <Num_RotatableBonds> (814)
3

>  <PSA> (814)
9.23

>  <SMILES> (814)
CC(=C)COC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8533    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447    2.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    0.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
  3  2  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
>  <Mol_ID> (815)
818

>  <Formula> (815)
C10H9BrO2

>  <MolWeight> (815)
241.08126

>  <CAT> (815)
F2031

>  <Name> (815)
1-(4-bromophenyl)cyclopropanecarboxylic acid

>  <CAS> (815)
345965-52-8

>  <ALogP> (815)
2.75

>  <Num_H_Acceptors> (815)
2

>  <Num_H_Donors> (815)
1

>  <Num_RotatableBonds> (815)
2

>  <PSA> (815)
37.29

>  <SMILES> (815)
OC(=O)C1(CC1)C1=CC=C(Br)C=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.7845    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    1.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (816)
819

>  <Formula> (816)
C7H9NO

>  <MolWeight> (816)
123.15246

>  <CAT> (816)
F1937

>  <Name> (816)
4-Amino-3-methylphenol

>  <CAS> (816)
2835-99-6

>  <ALogP> (816)
1.327

>  <Num_H_Acceptors> (816)
2

>  <Num_H_Donors> (816)
2

>  <Num_RotatableBonds> (816)
0

>  <PSA> (816)
46.25

>  <SMILES> (816)
CC1=C(N)C=CC(O)=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    4.5391    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8638    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    6.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    6.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
  2  6  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
>  <Mol_ID> (817)
820

>  <Formula> (817)
C12H13NO3

>  <MolWeight> (817)
219.23652

>  <CAT> (817)
F1938

>  <Name> (817)
1-Benzyl-5-oxopyrrolidine-3-carboxylic Acid

>  <CAS> (817)
5733-86-8

>  <ALogP> (817)
0.738

>  <Num_H_Acceptors> (817)
3

>  <Num_H_Donors> (817)
1

>  <Num_RotatableBonds> (817)
3

>  <PSA> (817)
57.61

>  <SMILES> (817)
OC(=O)C1CN(CC2=CC=CC=C2)C(=O)C1

$$$$

csChFnd80/01132309412D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.5630    2.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1071    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    4.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382    4.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9168    4.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10 15  2  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
  4  5  2  0  0  0  0
 10 14  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (818)
821

>  <Formula> (818)
C15H9NO4

>  <MolWeight> (818)
267.23626

>  <CAT> (818)
F1942

>  <Name> (818)
N-(4-CARBOXYPHENYL)PHTHALIMIDE

>  <CAS> (818)
5383-82-4

>  <ALogP> (818)
2.068

>  <Num_H_Acceptors> (818)
4

>  <Num_H_Donors> (818)
1

>  <Num_RotatableBonds> (818)
2

>  <PSA> (818)
74.68

>  <SMILES> (818)
OC(=O)C1=CC=C(C=C1)N1C(=O)C2=C(C=CC=C2)C1=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2203    2.7935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4266    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    4.1902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    2.8146    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (819)
822

>  <Formula> (819)
C6H4BrNO2

>  <MolWeight> (819)
202.00546

>  <CAT> (819)
F1943

>  <Name> (819)
3-Bromonitrobenzene

>  <CAS> (819)
585-79-5

>  <ALogP> (819)
2.472

>  <Num_H_Acceptors> (819)
2

>  <Num_H_Donors> (819)
0

>  <Num_RotatableBonds> (819)
1

>  <PSA> (819)
45.82

>  <SMILES> (819)
[O-][N+](=O)C1=CC=CC(Br)=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8361    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 12  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
>  <Mol_ID> (820)
823

>  <Formula> (820)
C14H12O2

>  <MolWeight> (820)
212.24388

>  <CAT> (820)
F1945

>  <Name> (820)
Diphenylacetic acid

>  <CAS> (820)
117-34-0

>  <ALogP> (820)
2.989

>  <Num_H_Acceptors> (820)
2

>  <Num_H_Donors> (820)
1

>  <Num_RotatableBonds> (820)
3

>  <PSA> (820)
37.29

>  <SMILES> (820)
OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2232    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (821)
824

>  <Formula> (821)
C4H4N2O2

>  <MolWeight> (821)
112.08676

>  <CAT> (821)
F1946

>  <Name> (821)
Uracil

>  <CAS> (821)
66-22-8

>  <ALogP> (821)
-1.012

>  <Num_H_Acceptors> (821)
2

>  <Num_H_Donors> (821)
2

>  <Num_RotatableBonds> (821)
0

>  <PSA> (821)
58.2

>  <SMILES> (821)
O=C1NC=CC(=O)N1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6348    3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (822)
825

>  <Formula> (822)
C7H6O4

>  <MolWeight> (822)
154.12014

>  <CAT> (822)
F1948

>  <Name> (822)
3,5-Dihydroxybenzoic acid

>  <CAS> (822)
36438

>  <ALogP> (822)
0.975

>  <Num_H_Acceptors> (822)
4

>  <Num_H_Donors> (822)
3

>  <Num_RotatableBonds> (822)
1

>  <PSA> (822)
77.76

>  <SMILES> (822)
OC(=O)C1=CC(O)=CC(O)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2091    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    7.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    6.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    5.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  8  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
>  <Mol_ID> (823)
826

>  <Formula> (823)
C9H13NO

>  <MolWeight> (823)
151.20562

>  <CAT> (823)
F1949

>  <Name> (823)
2-(2-Methylphenoxy)ethylamine

>  <CAS> (823)
26583-60-8

>  <ALogP> (823)
1.47

>  <Num_H_Acceptors> (823)
2

>  <Num_H_Donors> (823)
1

>  <Num_RotatableBonds> (823)
3

>  <PSA> (823)
35.25

>  <SMILES> (823)
CC1=C(OCCN)C=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8576    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.1071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (824)
827

>  <Formula> (824)
C8H9NS

>  <MolWeight> (824)
151.22876

>  <CAT> (824)
F1950

>  <Name> (824)
4-Methylthiobenzamide

>  <CAS> (824)
2362-62-1

>  <ALogP> (824)
2.186

>  <Num_H_Acceptors> (824)
1

>  <Num_H_Donors> (824)
1

>  <Num_RotatableBonds> (824)
1

>  <PSA> (824)
58.11

>  <SMILES> (824)
CC1=CC=C(C=C1)C(N)=S

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6485    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 10  6  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
>  <Mol_ID> (825)
828

>  <Formula> (825)
C9H6ClNO

>  <MolWeight> (825)
179.60304

>  <CAT> (825)
F1951

>  <Name> (825)
6-Chloro-4-quinolinol

>  <CAS> (825)
23432-43-1

>  <ALogP> (825)
2.438

>  <Num_H_Acceptors> (825)
2

>  <Num_H_Donors> (825)
1

>  <Num_RotatableBonds> (825)
0

>  <PSA> (825)
33.12

>  <SMILES> (825)
OC1=CC=NC2=CC=C(Cl)C=C12

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4232    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
>  <Mol_ID> (826)
829

>  <Formula> (826)
C6H7BrN2

>  <MolWeight> (826)
187.03718

>  <CAT> (826)
F1954

>  <Name> (826)
2-Amino-5-bromo-4-methylpyridine

>  <CAS> (826)
98198-48-2

>  <ALogP> (826)
1.706

>  <Num_H_Acceptors> (826)
2

>  <Num_H_Donors> (826)
1

>  <Num_RotatableBonds> (826)
0

>  <PSA> (826)
38.9

>  <SMILES> (826)
CC1=C(Br)C=NC(N)=C1

$$$$

csChFnd80/01132309412D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.1425    2.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    1.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    4.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
>  <Mol_ID> (827)
830

>  <Formula> (827)
C5H10ClN3

>  <MolWeight> (827)
147.606

>  <CAT> (827)
F1955

>  <Name> (827)
1-Methyl-1H-pyrazole-4-methanamine hydrochloride

>  <CAS> (827)
1107601-70-6

>  <ALogP> (827)
-0.033

>  <Num_H_Acceptors> (827)
2

>  <Num_H_Donors> (827)
1

>  <Num_RotatableBonds> (827)
1

>  <PSA> (827)
43.84

>  <SMILES> (827)
Cl.CN1C=C(CN)C=N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2232    2.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    2.7928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
>  <Mol_ID> (828)
831

>  <Formula> (828)
C9H9ClO2

>  <MolWeight> (828)
184.61956

>  <CAT> (828)
F1956

>  <Name> (828)
3-(3-Chlorophenyl)propionic acid

>  <CAS> (828)
21640-48-2

>  <ALogP> (828)
2.615

>  <Num_H_Acceptors> (828)
2

>  <Num_H_Donors> (828)
1

>  <Num_RotatableBonds> (828)
3

>  <PSA> (828)
37.29

>  <SMILES> (828)
OC(=O)CCC1=CC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.2061    2.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <Mol_ID> (829)
832

>  <Formula> (829)
C5H7NO

>  <MolWeight> (829)
97.11518

>  <CAT> (829)
F1957

>  <Name> (829)
3,5-Dimethylisoxazole

>  <CAS> (829)
300-87-8

>  <ALogP> (829)
0.712

>  <Num_H_Acceptors> (829)
1

>  <Num_H_Donors> (829)
0

>  <Num_RotatableBonds> (829)
0

>  <PSA> (829)
26.03

>  <SMILES> (829)
CC1=CC(C)=NO1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8392    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  8  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (830)
833

>  <Formula> (830)
C9H9FO

>  <MolWeight> (830)
152.1655632

>  <CAT> (830)
F1958

>  <Name> (830)
4'-Fluoropropiophenone

>  <CAS> (830)
456-03-1

>  <ALogP> (830)
2.442

>  <Num_H_Acceptors> (830)
1

>  <Num_H_Donors> (830)
0

>  <Num_RotatableBonds> (830)
2

>  <PSA> (830)
17.07

>  <SMILES> (830)
CCC(=O)C1=CC=C(F)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
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  8  2  1  0  0  0  0
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 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
>  <Mol_ID> (831)
834

>  <Formula> (831)
C7H6BrNO2

>  <MolWeight> (831)
216.03204

>  <CAT> (831)
F1959

>  <Name> (831)
2-Amino-5-bromobenzoic acid

>  <CAS> (831)
5794-88-7

>  <ALogP> (831)
1.461

>  <Num_H_Acceptors> (831)
3

>  <Num_H_Donors> (831)
2

>  <Num_RotatableBonds> (831)
1

>  <PSA> (831)
63.31

>  <SMILES> (831)
NC1=C(C=C(Br)C=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    0.9826    3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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  2  7  2  0  0  0  0
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M  END
>  <Mol_ID> (832)
835

>  <Formula> (832)
C8H6N2O2

>  <MolWeight> (832)
162.14544

>  <CAT> (832)
F1960

>  <Name> (832)
5-Carboxyindazole hydrochloride

>  <CAS> (832)
61700-61-6

>  <ALogP> (832)
1.103

>  <Num_H_Acceptors> (832)
3

>  <Num_H_Donors> (832)
2

>  <Num_RotatableBonds> (832)
1

>  <PSA> (832)
65.98

>  <SMILES> (832)
OC(=O)C1=CC2=C(NN=C2)C=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6515    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4412    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (833)
836

>  <Formula> (833)
C9H12N2O2

>  <MolWeight> (833)
180.20378

>  <CAT> (833)
F1961

>  <Name> (833)
ethylcyclopentacpyrazolecarboxylate

>  <CAS> (833)
5932-31-0

>  <ALogP> (833)
1.833

>  <Num_H_Acceptors> (833)
3

>  <Num_H_Donors> (833)
1

>  <Num_RotatableBonds> (833)
3

>  <PSA> (833)
54.98

>  <SMILES> (833)
CCOC(=O)C1=NNC2=C1CCC2

$$$$

csChFnd80/01132309412D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.0359    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3929    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (834)
837

>  <Formula> (834)
C8H13ClN2O

>  <MolWeight> (834)
188.65462

>  <CAT> (834)
F1962

>  <Name> (834)
3-(aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one hydrochloride

>  <CAS> (834)
1173081-96-3

>  <ALogP> (834)
0.084

>  <Num_H_Acceptors> (834)
2

>  <Num_H_Donors> (834)
2

>  <Num_RotatableBonds> (834)
1

>  <PSA> (834)
55.12

>  <SMILES> (834)
Cl.CC1=CC(C)=C(CN)C(=O)N1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6164    5.6043    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6164    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8218    6.3022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.7493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (835)
838

>  <Formula> (835)
C7H3F4NO2

>  <MolWeight> (835)
209.0978328

>  <CAT> (835)
F1963

>  <Name> (835)
4-Fluoro-3-nitrobenzotrifluoride

>  <CAS> (835)
367-86-2

>  <ALogP> (835)
2.872

>  <Num_H_Acceptors> (835)
2

>  <Num_H_Donors> (835)
0

>  <Num_RotatableBonds> (835)
2

>  <PSA> (835)
45.82

>  <SMILES> (835)
[O-][N+](=O)C1=C(F)C=CC(=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2203    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
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  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
  6  2  2  0  0  0  0
M  END
>  <Mol_ID> (836)
839

>  <Formula> (836)
C9H12O

>  <MolWeight> (836)
136.19098

>  <CAT> (836)
F1964

>  <Name> (836)
3,5-Dimethylanisole

>  <CAS> (836)
874-63-5

>  <ALogP> (836)
2.786

>  <Num_H_Acceptors> (836)
1

>  <Num_H_Donors> (836)
0

>  <Num_RotatableBonds> (836)
1

>  <PSA> (836)
9.23

>  <SMILES> (836)
COC1=CC(C)=CC(C)=C1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6414    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4323    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2091    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
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 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
  6  2  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (837)
840

>  <Formula> (837)
C10H9NO

>  <MolWeight> (837)
159.18456

>  <CAT> (837)
F1966

>  <Name> (837)
4-HYDROXY-2-METHYLQUINOLINE

>  <CAS> (837)
5660-24-2

>  <ALogP> (837)
1.726

>  <Num_H_Acceptors> (837)
2

>  <Num_H_Donors> (837)
1

>  <Num_RotatableBonds> (837)
0

>  <PSA> (837)
29.1

>  <SMILES> (837)
CC1=CC(=O)C2=CC=CC=C2N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6344    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8434    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    5.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (838)
841

>  <Formula> (838)
C8H7BrO3

>  <MolWeight> (838)
231.04338

>  <CAT> (838)
F1968

>  <Name> (838)
5-Bromo-2-methoxybenzoic Acid

>  <CAS> (838)
2476-35-9

>  <ALogP> (838)
2.191

>  <Num_H_Acceptors> (838)
3

>  <Num_H_Donors> (838)
1

>  <Num_RotatableBonds> (838)
2

>  <PSA> (838)
46.53

>  <SMILES> (838)
COC1=CC=C(Br)C=C1C(O)=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.9297    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
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 10  8  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (839)
842

>  <Formula> (839)
C8H11NO

>  <MolWeight> (839)
137.17904

>  <CAT> (839)
F1969

>  <Name> (839)
4-Methoxybenzylamine

>  <CAS> (839)
2393-23-9

>  <ALogP> (839)
0.919

>  <Num_H_Acceptors> (839)
2

>  <Num_H_Donors> (839)
1

>  <Num_RotatableBonds> (839)
2

>  <PSA> (839)
35.25

>  <SMILES> (839)
COC1=CC=C(CN)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (840)
843

>  <Formula> (840)
C8H9NO2

>  <MolWeight> (840)
151.16256

>  <CAT> (840)
F1971

>  <Name> (840)
METHYL 3-AMINOBENZOATE

>  <CAS> (840)
956488

>  <ALogP> (840)
0.938

>  <Num_H_Acceptors> (840)
3

>  <Num_H_Donors> (840)
1

>  <Num_RotatableBonds> (840)
2

>  <PSA> (840)
52.32

>  <SMILES> (840)
COC(=O)C1=CC(N)=CC=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4059    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <Mol_ID> (841)
844

>  <Formula> (841)
C6H6BrN

>  <MolWeight> (841)
172.02254

>  <CAT> (841)
F1972

>  <Name> (841)
3-Bromoaniline

>  <CAS> (841)
591-19-5

>  <ALogP> (841)
1.831

>  <Num_H_Acceptors> (841)
1

>  <Num_H_Donors> (841)
1

>  <Num_RotatableBonds> (841)
0

>  <PSA> (841)
26.02

>  <SMILES> (841)
NC1=CC(Br)=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2091    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.8141    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  9  2  0  0  0  0
  8  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
>  <Mol_ID> (842)
845

>  <Formula> (842)
C7H6BrNO2

>  <MolWeight> (842)
216.03204

>  <CAT> (842)
F1973

>  <Name> (842)
2-Bromo-4-nitrotoluene

>  <CAS> (842)
7745-93-9

>  <ALogP> (842)
2.959

>  <Num_H_Acceptors> (842)
2

>  <Num_H_Donors> (842)
0

>  <Num_RotatableBonds> (842)
1

>  <PSA> (842)
45.82

>  <SMILES> (842)
CC1=CC=C(C=C1Br)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8430    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    0.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    1.8047    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
  5  4  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (843)
846

>  <Formula> (843)
C10H9BrN2

>  <MolWeight> (843)
237.09586

>  <CAT> (843)
F1974

>  <Name> (843)
1-Benzyl-4-bromo-1H-pyrazole

>  <CAS> (843)
50877-41-3

>  <ALogP> (843)
2.811

>  <Num_H_Acceptors> (843)
1

>  <Num_H_Donors> (843)
0

>  <Num_RotatableBonds> (843)
2

>  <PSA> (843)
17.82

>  <SMILES> (843)
BrC1=CN(CC2=CC=CC=C2)N=C1

$$$$

csChFnd80/01132309412D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7758    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    2.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    2.1141    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6262    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6262    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Mol_ID> (844)
847

>  <Formula> (844)
C11H19NO4

>  <MolWeight> (844)
229.27286

>  <CAT> (844)
F1976

>  <Name> (844)
1-Boc-3-piperidinecarboxylic acid

>  <CAS> (844)
84358-12-3

>  <ALogP> (844)
1.391

>  <Num_H_Acceptors> (844)
4

>  <Num_H_Donors> (844)
1

>  <Num_RotatableBonds> (844)
3

>  <PSA> (844)
66.84

>  <SMILES> (844)
CC(C)(C)OC(=O)N1CCCC(C1)C(O)=O

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.5677    2.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    3.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    4.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (845)
848

>  <Formula> (845)
C11H9NO4

>  <MolWeight> (845)
219.19346

>  <CAT> (845)
F1978

>  <Name> (845)
3-Phthalimidopropionic Acid

>  <CAS> (845)
3339-73-9

>  <ALogP> (845)
0.592

>  <Num_H_Acceptors> (845)
4

>  <Num_H_Donors> (845)
1

>  <Num_RotatableBonds> (845)
3

>  <PSA> (845)
74.68

>  <SMILES> (845)
OC(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6273    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4777    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (846)
849

>  <Formula> (846)
C13H11NO2

>  <MolWeight> (846)
213.23194

>  <CAT> (846)
F1979

>  <Name> (846)
Salicylanilide

>  <CAS> (846)
87-17-2

>  <ALogP> (846)
2.372

>  <Num_H_Acceptors> (846)
2

>  <Num_H_Donors> (846)
2

>  <Num_RotatableBonds> (846)
2

>  <PSA> (846)
49.33

>  <SMILES> (846)
OC1=CC=CC=C1C(=O)NC1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3162    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (847)
850

>  <Formula> (847)
C7H8ClN

>  <MolWeight> (847)
141.59812

>  <CAT> (847)
F1980

>  <Name> (847)
2-Chlorobenzylamine

>  <CAS> (847)
89-97-4

>  <ALogP> (847)
1.6

>  <Num_H_Acceptors> (847)
1

>  <Num_H_Donors> (847)
1

>  <Num_RotatableBonds> (847)
1

>  <PSA> (847)
26.02

>  <SMILES> (847)
NCC1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2401    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    1.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  4  5  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (848)
851

>  <Formula> (848)
C8H9NO2

>  <MolWeight> (848)
151.16256

>  <CAT> (848)
F1981

>  <Name> (848)
Piperonylamine

>  <CAS> (848)
2620-50-0

>  <ALogP> (848)
0.704

>  <Num_H_Acceptors> (848)
3

>  <Num_H_Donors> (848)
1

>  <Num_RotatableBonds> (848)
1

>  <PSA> (848)
44.48

>  <SMILES> (848)
NCC1=CC2=C(OCO2)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4311    2.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.6981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2176    0.6981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6366    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
>  <Mol_ID> (849)
852

>  <Formula> (849)
C6H13NO

>  <MolWeight> (849)
115.17352

>  <CAT> (849)
F1982

>  <Name> (849)
2,6-Dimethylmorpholine

>  <CAS> (849)
141-91-3

>  <ALogP> (849)
0.226

>  <Num_H_Acceptors> (849)
2

>  <Num_H_Donors> (849)
1

>  <Num_RotatableBonds> (849)
0

>  <PSA> (849)
21.26

>  <SMILES> (849)
CC1CNCC(C)O1

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    4.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8 11  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
>  <Mol_ID> (850)
853

>  <Formula> (850)
C11H14O2

>  <MolWeight> (850)
178.22766

>  <CAT> (850)
F1983

>  <Name> (850)
3-(3,4-DIMETHYLPHENYL)PROPIONIC ACID

>  <CAS> (850)
25173-76-6

>  <ALogP> (850)
2.923

>  <Num_H_Acceptors> (850)
2

>  <Num_H_Donors> (850)
1

>  <Num_RotatableBonds> (850)
3

>  <PSA> (850)
37.29

>  <SMILES> (850)
CC1=CC=C(CCC(O)=O)C=C1C

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.7080    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    4.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (851)
854

>  <Formula> (851)
C8H10O2

>  <MolWeight> (851)
138.1638

>  <CAT> (851)
F1984

>  <Name> (851)
2-Ethoxyphenol

>  <CAS> (851)
94-71-3

>  <ALogP> (851)
1.92

>  <Num_H_Acceptors> (851)
2

>  <Num_H_Donors> (851)
1

>  <Num_RotatableBonds> (851)
2

>  <PSA> (851)
29.46

>  <SMILES> (851)
CCOC1=C(O)C=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3952    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    2.7496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    3.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (852)
855

>  <Formula> (852)
C7H6F3N

>  <MolWeight> (852)
161.1244496

>  <CAT> (852)
F1985

>  <Name> (852)
2-Aminobenzotrifluoride

>  <CAS> (852)
88-17-5

>  <ALogP> (852)
2.025

>  <Num_H_Acceptors> (852)
1

>  <Num_H_Donors> (852)
1

>  <Num_RotatableBonds> (852)
1

>  <PSA> (852)
26.02

>  <SMILES> (852)
NC1=C(C=CC=C1)C(F)(F)F

$$$$

csChFnd80/01132309412D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.0696    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    5.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    6.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  2  0  0  0  0
 10  2  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 17 15  2  0  0  0  0
  5  3  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (853)
856

>  <Formula> (853)
C16H12O4

>  <MolWeight> (853)
268.26408

>  <CAT> (853)
F1986

>  <Name> (853)
Formononetin

>  <CAS> (853)
485-72-3

>  <ALogP> (853)
2.608

>  <Num_H_Acceptors> (853)
4

>  <Num_H_Donors> (853)
1

>  <Num_RotatableBonds> (853)
2

>  <PSA> (853)
55.76

>  <SMILES> (853)
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (854)
857

>  <Formula> (854)
C7H5BrO2

>  <MolWeight> (854)
201.0174

>  <CAT> (854)
F1988

>  <Name> (854)
2-Bromobenzoic Acid

>  <CAS> (854)
88-65-3

>  <ALogP> (854)
2.208

>  <Num_H_Acceptors> (854)
2

>  <Num_H_Donors> (854)
1

>  <Num_RotatableBonds> (854)
1

>  <PSA> (854)
37.29

>  <SMILES> (854)
OC(=O)C1=CC=CC=C1Br

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.0667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
  7  4  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (855)
858

>  <Formula> (855)
C11H8O2

>  <MolWeight> (855)
172.18002

>  <CAT> (855)
F1989

>  <Name> (855)
2-Naphthoic acid

>  <CAS> (855)
34216

>  <ALogP> (855)
2.368

>  <Num_H_Acceptors> (855)
2

>  <Num_H_Donors> (855)
1

>  <Num_RotatableBonds> (855)
1

>  <PSA> (855)
37.29

>  <SMILES> (855)
OC(=O)C1=CC2=C(C=CC=C2)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4182    1.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    1.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (856)
859

>  <Formula> (856)
C7H9NO2

>  <MolWeight> (856)
139.15186

>  <CAT> (856)
F1990

>  <Name> (856)
2,6-Dimethoxypyridine

>  <CAS> (856)
6231-18-1

>  <ALogP> (856)
1.724

>  <Num_H_Acceptors> (856)
3

>  <Num_H_Donors> (856)
0

>  <Num_RotatableBonds> (856)
2

>  <PSA> (856)
31.35

>  <SMILES> (856)
COC1=CC=CC(OC)=N1

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4109    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    4.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.8127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0625    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (857)
860

>  <Formula> (857)
C10H20N2O2

>  <MolWeight> (857)
200.278

>  <CAT> (857)
F1818

>  <Name> (857)
tert-butyl 2-methylpiperazine-1-carboxylate

>  <CAS> (857)
120737-78-2

>  <ALogP> (857)
0.953

>  <Num_H_Acceptors> (857)
3

>  <Num_H_Donors> (857)
1

>  <Num_RotatableBonds> (857)
2

>  <PSA> (857)
41.57

>  <SMILES> (857)
CC1CNCCN1C(=O)OC(C)(C)C

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4059    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (858)
861

>  <Formula> (858)
C5H4BrNO

>  <MolWeight> (858)
173.99536

>  <CAT> (858)
F1991

>  <Name> (858)
5-Bromo-2-hydroxypyridine

>  <CAS> (858)
13466-38-1

>  <ALogP> (858)
0.128

>  <Num_H_Acceptors> (858)
1

>  <Num_H_Donors> (858)
1

>  <Num_RotatableBonds> (858)
0

>  <PSA> (858)
29.1

>  <SMILES> (858)
BrC1=CNC(=O)C=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    4.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    4.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (859)
862

>  <Formula> (859)
C10H9ClO2

>  <MolWeight> (859)
196.63026

>  <CAT> (859)
F1993

>  <Name> (859)
1-(2-CHLORO-PHENYL)-CYCLOPROPANECARBOXYLIC ACID

>  <CAS> (859)
122143-19-5

>  <ALogP> (859)
2.666

>  <Num_H_Acceptors> (859)
2

>  <Num_H_Donors> (859)
1

>  <Num_RotatableBonds> (859)
2

>  <PSA> (859)
37.29

>  <SMILES> (859)
OC(=O)C1(CC1)C1=C(Cl)C=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2005    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    4.1948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
>  <Mol_ID> (860)
863

>  <Formula> (860)
C9H9ClO2

>  <MolWeight> (860)
184.61956

>  <CAT> (860)
F1994

>  <Name> (860)
3-(2-Chlorophenyl)propionic acid

>  <CAS> (860)
1643-28-3

>  <ALogP> (860)
2.615

>  <Num_H_Acceptors> (860)
2

>  <Num_H_Donors> (860)
1

>  <Num_RotatableBonds> (860)
3

>  <PSA> (860)
37.29

>  <SMILES> (860)
OC(=O)CCC1=CC=CC=C1Cl

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7935    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
>  <Mol_ID> (861)
864

>  <Formula> (861)
C6H7BrN2

>  <MolWeight> (861)
187.03718

>  <CAT> (861)
F2006

>  <Name> (861)
2-Amino-5-bromo-3-methylpyridine

>  <CAS> (861)
3430-21-5

>  <ALogP> (861)
1.706

>  <Num_H_Acceptors> (861)
2

>  <Num_H_Donors> (861)
1

>  <Num_RotatableBonds> (861)
0

>  <PSA> (861)
38.9

>  <SMILES> (861)
CC1=CC(Br)=CN=C1N

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.4606    3.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    1.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (862)
865

>  <Formula> (862)
C5H7NS

>  <MolWeight> (862)
113.18078

>  <CAT> (862)
F2019

>  <Name> (862)
4,5-Dimethylthiazole

>  <CAS> (862)
3581-91-7

>  <ALogP> (862)
0.713

>  <Num_H_Acceptors> (862)
1

>  <Num_H_Donors> (862)
0

>  <Num_RotatableBonds> (862)
0

>  <PSA> (862)
41.13

>  <SMILES> (862)
CC1=C(C)N=CS1

$$$$

csChFnd80/01132309412D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4606    2.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
>  <Mol_ID> (863)
866

>  <Formula> (863)
C4H5NS

>  <MolWeight> (863)
99.1542

>  <CAT> (863)
F2020

>  <Name> (863)
4-Methylthiazole

>  <CAS> (863)
693-95-8

>  <ALogP> (863)
0.568

>  <Num_H_Acceptors> (863)
1

>  <Num_H_Donors> (863)
0

>  <Num_RotatableBonds> (863)
0

>  <PSA> (863)
41.13

>  <SMILES> (863)
CC1=CSC=N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6730    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8593    4.1986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    0.0213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
>  <Mol_ID> (864)
867

>  <Formula> (864)
C9H8F2O

>  <MolWeight> (864)
170.1560264

>  <CAT> (864)
F2034

>  <Name> (864)
2',4'-Difluoropropiophenone

>  <CAS> (864)
85068-30-0

>  <ALogP> (864)
2.647

>  <Num_H_Acceptors> (864)
1

>  <Num_H_Donors> (864)
0

>  <Num_RotatableBonds> (864)
2

>  <PSA> (864)
17.07

>  <SMILES> (864)
CCC(=O)C1=CC=C(F)C=C1F

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6273    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (865)
868

>  <Formula> (865)
C7H10N2OS

>  <MolWeight> (865)
170.2321

>  <CAT> (865)
F2035

>  <Name> (865)
Propylthiouracil

>  <CAS> (865)
51-52-5

>  <ALogP> (865)
1.575

>  <Num_H_Acceptors> (865)
2

>  <Num_H_Donors> (865)
2

>  <Num_RotatableBonds> (865)
2

>  <PSA> (865)
73.22

>  <SMILES> (865)
CCCC1=CC(=O)NC(=S)N1

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.4408    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    3.0299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 11  2  1  0  0  0  0
 10  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
>  <Mol_ID> (866)
869

>  <Formula> (866)
C10H18ClN

>  <MolWeight> (866)
187.70962

>  <CAT> (866)
F2032

>  <Name> (866)
Amantadine Hydrochloride

>  <CAS> (866)
665-66-7

>  <ALogP> (866)
1.877

>  <Num_H_Acceptors> (866)
1

>  <Num_H_Donors> (866)
1

>  <Num_RotatableBonds> (866)
0

>  <PSA> (866)
26.02

>  <SMILES> (866)
Cl.NC12CC3CC(CC(C3)C1)C2

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4182    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    5.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
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  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (867)
870

>  <Formula> (867)
C8H11N

>  <MolWeight> (867)
121.17964

>  <CAT> (867)
F2007

>  <Name> (867)
2,4-Dimethylaniline

>  <CAS> (867)
95-68-1

>  <ALogP> (867)
2.055

>  <Num_H_Acceptors> (867)
1

>  <Num_H_Donors> (867)
1

>  <Num_RotatableBonds> (867)
0

>  <PSA> (867)
26.02

>  <SMILES> (867)
CC1=CC(C)=C(N)C=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.1605    2.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
>  <Mol_ID> (868)
871

>  <Formula> (868)
C4H6N2S

>  <MolWeight> (868)
114.16884

>  <CAT> (868)
F2036

>  <Name> (868)
2,5-Dimethyl-1,3,4-thiadiazole

>  <CAS> (868)
27464-82-0

>  <ALogP> (868)
0.283

>  <Num_H_Acceptors> (868)
2

>  <Num_H_Donors> (868)
0

>  <Num_RotatableBonds> (868)
0

>  <PSA> (868)
54.02

>  <SMILES> (868)
CC1=NN=C(C)S1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2091    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4323    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
>  <Mol_ID> (869)
872

>  <Formula> (869)
C7H6BrNO2

>  <MolWeight> (869)
216.03204

>  <CAT> (869)
F2008

>  <Name> (869)
2-Bromo-6-nitrotoluene

>  <CAS> (869)
55289-35-5

>  <ALogP> (869)
2.959

>  <Num_H_Acceptors> (869)
2

>  <Num_H_Donors> (869)
0

>  <Num_RotatableBonds> (869)
1

>  <PSA> (869)
45.82

>  <SMILES> (869)
CC1=C(C=CC=C1Br)[N+]([O-])=O

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.9133    4.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (870)
873

>  <Formula> (870)
C5H8N2

>  <MolWeight> (870)
96.13042

>  <CAT> (870)
F2009

>  <Name> (870)
1-Ethylimidazole

>  <CAS> (870)
1898722

>  <ALogP> (870)
0.271

>  <Num_H_Acceptors> (870)
1

>  <Num_H_Donors> (870)
0

>  <Num_RotatableBonds> (870)
1

>  <PSA> (870)
17.82

>  <SMILES> (870)
CCN1C=CN=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.7302    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9023    3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    5.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2382    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  1  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (871)
874

>  <Formula> (871)
C9H7NO3

>  <MolWeight> (871)
177.15678

>  <CAT> (871)
F1996

>  <Name> (871)
6-Methoxyisatin

>  <CAS> (871)
52351-75-4

>  <ALogP> (871)
0.654

>  <Num_H_Acceptors> (871)
3

>  <Num_H_Donors> (871)
1

>  <Num_RotatableBonds> (871)
1

>  <PSA> (871)
55.4

>  <SMILES> (871)
COC1=CC=C2C(=O)C(=O)NC2=C1

$$$$

csChFnd80/01132309412D

 10 11  0  0  0  0  0  0  0  0999 V2000
    5.8049    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    0.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9636    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  2  4  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (872)
875

>  <Formula> (872)
C7H7N3

>  <MolWeight> (872)
133.15058

>  <CAT> (872)
F1997

>  <Name> (872)
5-Aminoindazole

>  <CAS> (872)
19335-11-6

>  <ALogP> (872)
0.727

>  <Num_H_Acceptors> (872)
2

>  <Num_H_Donors> (872)
2

>  <Num_RotatableBonds> (872)
0

>  <PSA> (872)
54.7

>  <SMILES> (872)
NC1=CC=C2NN=CC2=C1

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (873)
876

>  <Formula> (873)
C5H4BrN

>  <MolWeight> (873)
157.99596

>  <CAT> (873)
F2021

>  <Name> (873)
2-Bromopyridine

>  <CAS> (873)
109-04-6

>  <ALogP> (873)
1.661

>  <Num_H_Acceptors> (873)
1

>  <Num_H_Donors> (873)
0

>  <Num_RotatableBonds> (873)
0

>  <PSA> (873)
12.89

>  <SMILES> (873)
BrC1=NC=CC=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2091    2.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9020    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
>  <Mol_ID> (874)
877

>  <Formula> (874)
C7H11NO3

>  <MolWeight> (874)
157.16714

>  <CAT> (874)
F1998

>  <Name> (874)
1-Acetylpyrrolidine-2-Carboxylic Acid

>  <CAS> (874)
1074-79-9

>  <ALogP> (874)
-0.343

>  <Num_H_Acceptors> (874)
3

>  <Num_H_Donors> (874)
1

>  <Num_RotatableBonds> (874)
1

>  <PSA> (874)
57.61

>  <SMILES> (874)
CC(=O)N1CCCC1C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    4.8304    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    0.0636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (875)
878

>  <Formula> (875)
C9H9ClO2

>  <MolWeight> (875)
184.61956

>  <CAT> (875)
F1999

>  <Name> (875)
3-(4-Chlorophenyl)propanoic acid

>  <CAS> (875)
2019-34-3

>  <ALogP> (875)
2.615

>  <Num_H_Acceptors> (875)
2

>  <Num_H_Donors> (875)
1

>  <Num_RotatableBonds> (875)
3

>  <PSA> (875)
37.29

>  <SMILES> (875)
OC(=O)CCC1=CC=C(Cl)C=C1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4111    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (876)
879

>  <Formula> (876)
C6H8N2

>  <MolWeight> (876)
108.14112

>  <CAT> (876)
F2012

>  <Name> (876)
2-Amino-5-methylpyridine

>  <CAS> (876)
1603-41-4

>  <ALogP> (876)
0.958

>  <Num_H_Acceptors> (876)
2

>  <Num_H_Donors> (876)
1

>  <Num_RotatableBonds> (876)
0

>  <PSA> (876)
38.9

>  <SMILES> (876)
CC1=CN=C(N)C=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    4.8330    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    2.7929    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (877)
880

>  <Formula> (877)
C8H10BrN

>  <MolWeight> (877)
200.0757

>  <CAT> (877)
F2013

>  <Name> (877)
3-Bromo-N,N-dimethylaniline

>  <CAS> (877)
16518-62-0

>  <ALogP> (877)
2.74

>  <Num_H_Acceptors> (877)
1

>  <Num_H_Donors> (877)
0

>  <Num_RotatableBonds> (877)
1

>  <PSA> (877)
3.24

>  <SMILES> (877)
CN(C)C1=CC=CC(Br)=C1

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.6630    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.4320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5844    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (878)
881

>  <Formula> (878)
C11H21NO3

>  <MolWeight> (878)
215.28934

>  <CAT> (878)
F2022

>  <Name> (878)
N-Boc-piperidine-3-methanol

>  <CAS> (878)
116574-71-1

>  <ALogP> (878)
1.17

>  <Num_H_Acceptors> (878)
3

>  <Num_H_Donors> (878)
1

>  <Num_RotatableBonds> (878)
3

>  <PSA> (878)
49.77

>  <SMILES> (878)
CC(C)(C)OC(=O)N1CCCC(CO)C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0857    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    6.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    7.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (879)
882

>  <Formula> (879)
C9H10O3

>  <MolWeight> (879)
166.1739

>  <CAT> (879)
F2014

>  <Name> (879)
Ethyl 3-hydroxybenzoate

>  <CAS> (879)
7781-98-8

>  <ALogP> (879)
1.792

>  <Num_H_Acceptors> (879)
3

>  <Num_H_Donors> (879)
1

>  <Num_RotatableBonds> (879)
3

>  <PSA> (879)
46.53

>  <SMILES> (879)
CCOC(=O)C1=CC=CC(O)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
>  <Mol_ID> (880)
883

>  <Formula> (880)
C9H13NO

>  <MolWeight> (880)
151.20562

>  <CAT> (880)
F2037

>  <Name> (880)
4-Propoxyaniline

>  <CAS> (880)
4469-80-1

>  <ALogP> (880)
1.939

>  <Num_H_Acceptors> (880)
2

>  <Num_H_Donors> (880)
1

>  <Num_RotatableBonds> (880)
3

>  <PSA> (880)
35.25

>  <SMILES> (880)
CCCOC1=CC=C(N)C=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6273    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (881)
884

>  <Formula> (881)
C8H7BrO2

>  <MolWeight> (881)
215.04398

>  <CAT> (881)
F2024

>  <Name> (881)
2-Bromo-5-methylbenzoic Acid

>  <CAS> (881)
6967-82-4

>  <ALogP> (881)
2.694

>  <Num_H_Acceptors> (881)
2

>  <Num_H_Donors> (881)
1

>  <Num_RotatableBonds> (881)
1

>  <PSA> (881)
37.29

>  <SMILES> (881)
CC1=CC=C(Br)C(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.4232    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <Mol_ID> (882)
885

>  <Formula> (882)
C5H5NO

>  <MolWeight> (882)
95.0993

>  <CAT> (882)
F2015

>  <Name> (882)
2-Hydroxypyridine

>  <CAS> (882)
142-08-5

>  <ALogP> (882)
-0.324

>  <Num_H_Acceptors> (882)
1

>  <Num_H_Donors> (882)
1

>  <Num_RotatableBonds> (882)
0

>  <PSA> (882)
29.1

>  <SMILES> (882)
O=C1NC=CC=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.9634    2.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    4.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8856    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (883)
886

>  <Formula> (883)
C10H10BrNO

>  <MolWeight> (883)
240.0965

>  <CAT> (883)
F2038

>  <Name> (883)
1-Acetyl-5-bromoindoline

>  <CAS> (883)
22190-38-1

>  <ALogP> (883)
1.979

>  <Num_H_Acceptors> (883)
1

>  <Num_H_Donors> (883)
0

>  <Num_RotatableBonds> (883)
0

>  <PSA> (883)
20.31

>  <SMILES> (883)
CC(=O)N1CCC2=CC(Br)=CC=C12

$$$$

csChFnd80/01132309412D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    1.7720    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
>  <Mol_ID> (884)
887

>  <Formula> (884)
C3H3IN2

>  <MolWeight> (884)
193.97379

>  <CAT> (884)
F2025

>  <Name> (884)
4-Iodopyrazole

>  <CAS> (884)
3469-69-0

>  <ALogP> (884)
0.852

>  <Num_H_Acceptors> (884)
1

>  <Num_H_Donors> (884)
1

>  <Num_RotatableBonds> (884)
0

>  <PSA> (884)
28.68

>  <SMILES> (884)
IC1=CNN=C1

$$$$

csChFnd80/01132309412D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.4678    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    2.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    2.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 13  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
>  <Mol_ID> (885)
888

>  <Formula> (885)
C12H18O2

>  <MolWeight> (885)
194.27012

>  <CAT> (885)
F2026

>  <Name> (885)
1-Adamantaneacetic Acid

>  <CAS> (885)
4942-47-6

>  <ALogP> (885)
2.385

>  <Num_H_Acceptors> (885)
2

>  <Num_H_Donors> (885)
1

>  <Num_RotatableBonds> (885)
2

>  <PSA> (885)
37.29

>  <SMILES> (885)
OC(=O)CC12CC3CC(CC(C3)C1)C2

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.5822    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (886)
889

>  <Formula> (886)
C10H8O2

>  <MolWeight> (886)
160.16932

>  <CAT> (886)
F2016

>  <Name> (886)
2-Acetylbenzofuran

>  <CAS> (886)
1646-26-0

>  <ALogP> (886)
2.164

>  <Num_H_Acceptors> (886)
1

>  <Num_H_Donors> (886)
0

>  <Num_RotatableBonds> (886)
1

>  <PSA> (886)
30.21

>  <SMILES> (886)
CC(=O)C1=CC2=CC=CC=C2O1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7445    1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.9275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    2.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (887)
890

>  <Formula> (887)
C8H8N2S

>  <MolWeight> (887)
164.22752

>  <CAT> (887)
F2017

>  <Name> (887)
2-Amino-4-methylbenzothiazole

>  <CAS> (887)
1477-42-5

>  <ALogP> (887)
2.195

>  <Num_H_Acceptors> (887)
2

>  <Num_H_Donors> (887)
1

>  <Num_RotatableBonds> (887)
0

>  <PSA> (887)
67.14

>  <SMILES> (887)
CC1=C2N=C(N)SC2=CC=C1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    4.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (888)
891

>  <Formula> (888)
C8H7BrO3

>  <MolWeight> (888)
231.04338

>  <CAT> (888)
F2000

>  <Name> (888)
Methyl 5-bromosalicylate

>  <CAS> (888)
4068-76-2

>  <ALogP> (888)
2.191

>  <Num_H_Acceptors> (888)
3

>  <Num_H_Donors> (888)
1

>  <Num_RotatableBonds> (888)
2

>  <PSA> (888)
46.53

>  <SMILES> (888)
COC(=O)C1=CC(Br)=CC=C1O

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8465    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  9  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (889)
892

>  <Formula> (889)
C9H13NO

>  <MolWeight> (889)
151.20562

>  <CAT> (889)
F2001

>  <Name> (889)
3-Methoxy-N-methylbenzylamine

>  <CAS> (889)
41789-95-1

>  <ALogP> (889)
1.351

>  <Num_H_Acceptors> (889)
2

>  <Num_H_Donors> (889)
1

>  <Num_RotatableBonds> (889)
3

>  <PSA> (889)
21.26

>  <SMILES> (889)
CNCC1=CC(OC)=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    4.1973    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
>  <Mol_ID> (890)
893

>  <Formula> (890)
C7H8BrN

>  <MolWeight> (890)
186.04912

>  <CAT> (890)
F2027

>  <Name> (890)
2-Bromo-4-methylaniline

>  <CAS> (890)
583-68-6

>  <ALogP> (890)
2.317

>  <Num_H_Acceptors> (890)
1

>  <Num_H_Donors> (890)
1

>  <Num_RotatableBonds> (890)
0

>  <PSA> (890)
26.02

>  <SMILES> (890)
CC1=CC(Br)=C(N)C=C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    5.7845    2.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    4.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (891)
894

>  <Formula> (891)
C9H8N2O2

>  <MolWeight> (891)
176.17202

>  <CAT> (891)
F2002

>  <Name> (891)
4-Amino-N-methylphthalimide

>  <CAS> (891)
2307-00-8

>  <ALogP> (891)
0.115

>  <Num_H_Acceptors> (891)
3

>  <Num_H_Donors> (891)
1

>  <Num_RotatableBonds> (891)
0

>  <PSA> (891)
63.4

>  <SMILES> (891)
CN1C(=O)C2=CC=C(N)C=C2C1=O

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2116    0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.1946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
>  <Mol_ID> (892)
895

>  <Formula> (892)
C5H5BrN2O

>  <MolWeight> (892)
189.01

>  <CAT> (892)
F2003

>  <Name> (892)
3-Amino-5-bromo-2-hydroxypyridine

>  <CAS> (892)
98786-86-8

>  <ALogP> (892)
0.978

>  <Num_H_Acceptors> (892)
3

>  <Num_H_Donors> (892)
2

>  <Num_RotatableBonds> (892)
0

>  <PSA> (892)
59.14

>  <SMILES> (892)
NC1=C(O)N=CC(Br)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4362    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    1.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11  4  2  0  0  0  0
M  END
>  <Mol_ID> (893)
896

>  <Formula> (893)
C7H6ClNO2

>  <MolWeight> (893)
171.58104

>  <CAT> (893)
F2004

>  <Name> (893)
2-Amino-3-chlorobenzoic acid

>  <CAS> (893)
6388-47-2

>  <ALogP> (893)
1.377

>  <Num_H_Acceptors> (893)
3

>  <Num_H_Donors> (893)
2

>  <Num_RotatableBonds> (893)
1

>  <PSA> (893)
63.32

>  <SMILES> (893)
NC1=C(C=CC=C1Cl)C(O)=O

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.8058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
>  <Mol_ID> (894)
897

>  <Formula> (894)
C9H9FO2

>  <MolWeight> (894)
168.1649632

>  <CAT> (894)
F2041

>  <Name> (894)
3-(3-Fluorophenyl)propionic acid

>  <CAS> (894)
458-45-7

>  <ALogP> (894)
2.156

>  <Num_H_Acceptors> (894)
2

>  <Num_H_Donors> (894)
1

>  <Num_RotatableBonds> (894)
3

>  <PSA> (894)
37.29

>  <SMILES> (894)
OC(=O)CCC1=CC=CC(F)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6344    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.8212    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6344    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.1212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.8435    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (895)
898

>  <Formula> (895)
C5H3BrN2O3

>  <MolWeight> (895)
218.99292

>  <CAT> (895)
F2005

>  <Name> (895)
5-Bromo-3-nitro-2-pyridinol

>  <CAS> (895)
15862-34-7

>  <ALogP> (895)
-0.129

>  <Num_H_Acceptors> (895)
3

>  <Num_H_Donors> (895)
1

>  <Num_RotatableBonds> (895)
1

>  <PSA> (895)
74.92

>  <SMILES> (895)
[O-][N+](=O)C1=CC(Br)=CNC1=O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6348    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
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 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
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 13  6  1  0  0  0  0
  9 11  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
>  <Mol_ID> (896)
899

>  <Formula> (896)
C10H8FNO

>  <MolWeight> (896)
177.1750232

>  <CAT> (896)
F2018

>  <Name> (896)
6-Fluoro-4-hydroxy-2-methylquinoline

>  <CAS> (896)
15912-68-2

>  <ALogP> (896)
1.932

>  <Num_H_Acceptors> (896)
2

>  <Num_H_Donors> (896)
1

>  <Num_RotatableBonds> (896)
0

>  <PSA> (896)
29.1

>  <SMILES> (896)
CC1=CC(=O)C2=C(N1)C=CC(F)=C2

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6400    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8603    4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
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  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
>  <Mol_ID> (897)
900

>  <Formula> (897)
C7H6BrFO

>  <MolWeight> (897)
205.0243432

>  <CAT> (897)
F2042

>  <Name> (897)
4-Bromo-2-fluoroanisole

>  <CAS> (897)
2357-52-0

>  <ALogP> (897)
2.767

>  <Num_H_Acceptors> (897)
1

>  <Num_H_Donors> (897)
0

>  <Num_RotatableBonds> (897)
1

>  <PSA> (897)
9.23

>  <SMILES> (897)
COC1=CC=C(Br)C=C1F

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2340    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (898)
901

>  <Formula> (898)
C12H15ClN2S

>  <MolWeight> (898)
254.7789

>  <CAT> (898)
F1324

>  <Name> (898)
1-(4-Benzothienyl)piperazine Hydrochloride

>  <CAS> (898)
913614-18-3

>  <ALogP> (898)
2.657

>  <Num_H_Acceptors> (898)
2

>  <Num_H_Donors> (898)
1

>  <Num_RotatableBonds> (898)
1

>  <PSA> (898)
43.51

>  <SMILES> (898)
[Cl].C1CN(CCN1)C3=CC=CC=2[S]C=CC=23.[Cl]

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4087    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    3.5069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6170    5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0168    3.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    7.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (899)
902

>  <Formula> (899)
C8H10N2O3S

>  <MolWeight> (899)
214.2416

>  <CAT> (899)
F1146

>  <Name> (899)
4-Methylphenylsulfonylurea

>  <CAS> (899)
1694-06-0

>  <ALogP> (899)
0.801

>  <Num_H_Acceptors> (899)
3

>  <Num_H_Donors> (899)
2

>  <Num_RotatableBonds> (899)
2

>  <PSA> (899)
97.64

>  <SMILES> (899)
C/C1=C/C=C(C=C1)[S](=O)(=O)NC(N)=O

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0994    4.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    5.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (900)
903

>  <Formula> (900)
C6H8ClF3N4

>  <MolWeight> (900)
228.6027296

>  <CAT> (900)
F1147

>  <Name> (900)
3-(TrifluoroMethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo [4,3-a]pyrazine hydrochloride

>  <CAS> (900)
762240-92-6

>  <ALogP> (900)
0.68

>  <Num_H_Acceptors> (900)
3

>  <Num_H_Donors> (900)
1

>  <Num_RotatableBonds> (900)
1

>  <PSA> (900)
42.74

>  <SMILES> (900)
[F]C([F])([F])C1=NN=C2CNCCN12.[Cl]

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.4413    2.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (901)
904

>  <Formula> (901)
C10H19NO3

>  <MolWeight> (901)
201.26276

>  <CAT> (901)
F1148

>  <Name> (901)
N-Boc-L-prolinol

>  <CAS> (901)
69610-40-8

>  <ALogP> (901)
1.104

>  <Num_H_Acceptors> (901)
3

>  <Num_H_Donors> (901)
1

>  <Num_RotatableBonds> (901)
3

>  <PSA> (901)
49.77

>  <SMILES> (901)
CC(C)(C)OC(=O)N1CCC[C@@]1([H])CO

$$$$

csChFnd80/01132309412D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (902)
905

>  <Formula> (902)
C11H19NO5

>  <MolWeight> (902)
245.27226

>  <CAT> (902)
F1149

>  <Name> (902)
N-BOC-cis-4-hydroxy-L-proline Methyl ester

>  <CAS> (902)
102195-79-9

>  <ALogP> (902)
0.366

>  <Num_H_Acceptors> (902)
5

>  <Num_H_Donors> (902)
1

>  <Num_RotatableBonds> (902)
4

>  <PSA> (902)
76.06

>  <SMILES> (902)
COC(=O)[C@]1([H])C[C@@](O)([H])CN1C(=O)OC(C)(C)C

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    4.6735    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    7.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (903)
906

>  <Formula> (903)
C9H14BNO4

>  <MolWeight> (903)
211.02276

>  <CAT> (903)
F1150

>  <Name> (903)
N-Boc-2-pyrroleboronic acid

>  <CAS> (903)
135884-31-0

>  <ALogP> (903)
2.447

>  <Num_H_Acceptors> (903)
4

>  <Num_H_Donors> (903)
2

>  <Num_RotatableBonds> (903)
3

>  <PSA> (903)
71.69

>  <SMILES> (903)
CC(C)(C)OC(=O)N1C=C/C=C1/[B](O)O

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.8635    3.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    3.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1950    1.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8635    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5264    3.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  2  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (904)
907

>  <Formula> (904)
C8H14O5

>  <MolWeight> (904)
190.19376

>  <CAT> (904)
F1801

>  <Name> (904)
1,2-O-Isopropylidene-alpha-D-xylofuranose

>  <CAS> (904)
20031-21-4

>  <ALogP> (904)
-1.268

>  <Num_H_Acceptors> (904)
5

>  <Num_H_Donors> (904)
2

>  <Num_RotatableBonds> (904)
1

>  <PSA> (904)
68.15

>  <SMILES> (904)
CC2(C)O[C@@]1([H])O[C@]([H])(CO)[C@@](O)([H])[C@@]1([H])O2

$$$$

csChFnd80/01132309412D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    6.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6368    7.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    7.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    7.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 10  1  0  0  0  0
  7  5  1  0  0  0  0
  7 12  1  1  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (905)
908

>  <Formula> (905)
C10H20N2O3

>  <MolWeight> (905)
216.2774

>  <CAT> (905)
F1802

>  <Name> (905)
(R)-4-Boc-2-hydroxymethyl-piperazine

>  <CAS> (905)
278788-66-2

>  <ALogP> (905)
0.064

>  <Num_H_Acceptors> (905)
4

>  <Num_H_Donors> (905)
2

>  <Num_RotatableBonds> (905)
3

>  <PSA> (905)
61.8

>  <SMILES> (905)
CC(C)(C)OC(=O)N1CCN[C@@]([H])(CO)C1

$$$$

csChFnd80/01132309412D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.5545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (906)
909

>  <Formula> (906)
C6H5ClN4

>  <MolWeight> (906)
168.5837

>  <CAT> (906)
F1803

>  <Name> (906)
2-Amino-6-chloroimidazo[1,2-b]pyridazine

>  <CAS> (906)
887625-09-4

>  <ALogP> (906)
0.769

>  <Num_H_Acceptors> (906)
3

>  <Num_H_Donors> (906)
1

>  <Num_RotatableBonds> (906)
0

>  <PSA> (906)
56.21

>  <SMILES> (906)
N/C2=C/N1/N=C(/[Cl])C=CC1=N2

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8999    1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975    0.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737    2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  6  1  0  0  0  0
 10  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11  4  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
>  <Mol_ID> (907)
910

>  <Formula> (907)
C10H15N3O2

>  <MolWeight> (907)
209.245

>  <CAT> (907)
F1804

>  <Name> (907)
4,6-Dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid tert-butyl ester

>  <CAS> (907)
657428-42-7

>  <ALogP> (907)
1.013

>  <Num_H_Acceptors> (907)
3

>  <Num_H_Donors> (907)
1

>  <Num_RotatableBonds> (907)
2

>  <PSA> (907)
58.22

>  <SMILES> (907)
CC(C)(C)OC(=O)N2CC=1NN=CC=1C2

$$$$

csChFnd80/01132309412D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6301    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    6.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8382    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (908)
911

>  <Formula> (908)
C12H16N2O5

>  <MolWeight> (908)
268.26584

>  <CAT> (908)
F1805

>  <Name> (908)
5-(Boc-amino)-2-methoxyisonicotinic Acid

>  <CAS> (908)
183741-86-8

>  <ALogP> (908)
1.526

>  <Num_H_Acceptors> (908)
6

>  <Num_H_Donors> (908)
2

>  <Num_RotatableBonds> (908)
5

>  <PSA> (908)
97.75

>  <SMILES> (908)
CO/C1=N/C=C(/NC(=O)OC(C)(C)C)C(=C1)C(O)=O

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  4  1  0  0  0  0
  7  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  2  0  0  0  0
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  9  5  1  0  0  0  0
 11  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
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 15 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (909)
912

>  <Formula> (909)
C12H15NO3

>  <MolWeight> (909)
221.2524

>  <CAT> (909)
F1806

>  <Name> (909)
4-benzylmorpholine-2-carboxylic acid

>  <CAS> (909)
769087-80-1

>  <ALogP> (909)
-1.827

>  <Num_H_Acceptors> (909)
4

>  <Num_H_Donors> (909)
1

>  <Num_RotatableBonds> (909)
3

>  <PSA> (909)
49.77

>  <SMILES> (909)
OC(=O)[C@@]2([H])CN(C/C1=C/C=CC=C1)CCO2

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (910)
913

>  <Formula> (910)
C10H20N2O2

>  <MolWeight> (910)
200.278

>  <CAT> (910)
F1807

>  <Name> (910)
3-N-Boc-aminopiperidine

>  <CAS> (910)
172603-05-3

>  <ALogP> (910)
1.04

>  <Num_H_Acceptors> (910)
3

>  <Num_H_Donors> (910)
2

>  <Num_RotatableBonds> (910)
3

>  <PSA> (910)
50.36

>  <SMILES> (910)
CC(C)(C)OC(=O)N[C@@]1([H])CCCNC1

$$$$

csChFnd80/01132309412D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0508    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    0.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    2.4166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    5.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    7.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (911)
914

>  <Formula> (911)
C13H18F3N3

>  <MolWeight> (911)
273.2973296

>  <CAT> (911)
F1808

>  <Name> (911)
4-(4-Methylpiperazin-1-ylmethyl)-3-trifluoromethylaniline

>  <CAS> (911)
694499-26-8

>  <ALogP> (911)
2.056

>  <Num_H_Acceptors> (911)
3

>  <Num_H_Donors> (911)
1

>  <Num_RotatableBonds> (911)
3

>  <PSA> (911)
32.5

>  <SMILES> (911)
CN2CCN(C/C1=C/C=C(/N)C=C1C([F])([F])[F])CC2

$$$$

csChFnd80/01132309412D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (912)
915

>  <Formula> (912)
C17H17NO2

>  <MolWeight> (912)
267.32238

>  <CAT> (912)
F1809

>  <Name> (912)
1-(diphenylmethyl)azetidine-3-carboxylic acid

>  <CAS> (912)
36476-87-6

>  <ALogP> (912)
-0.06

>  <Num_H_Acceptors> (912)
3

>  <Num_H_Donors> (912)
1

>  <Num_RotatableBonds> (912)
4

>  <PSA> (912)
40.54

>  <SMILES> (912)
OC(=O)C1([H])CN(C1)C([H])(C2=CC=CC=C2)C3=CC=CC=C3

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0876    2.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.2145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0860    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    4.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    4.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    7.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (913)
916

>  <Formula> (913)
C9H15NO4

>  <MolWeight> (913)
201.2197

>  <CAT> (913)
F1810

>  <Name> (913)
(2R)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid

>  <CAS> (913)
228857-58-7

>  <ALogP> (913)
0.652

>  <Num_H_Acceptors> (913)
4

>  <Num_H_Donors> (913)
1

>  <Num_RotatableBonds> (913)
3

>  <PSA> (913)
66.84

>  <SMILES> (913)
CC(C)(C)OC(=O)N1CC[C@]1([H])C(O)=O

$$$$

csChFnd80/01132309412D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.6670    4.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    5.1971    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6712    6.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    3.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    7.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    5.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    6.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 17 19  1  0  0  0  0
  2 17  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (914)
917

>  <Formula> (914)
C16H21NO4

>  <MolWeight> (914)
291.34224

>  <CAT> (914)
F1811

>  <Name> (914)
methyl 1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate

>  <CAS> (914)
1353160-88-9

>  <ALogP> (914)
1.866

>  <Num_H_Acceptors> (914)
5

>  <Num_H_Donors> (914)
0

>  <Num_RotatableBonds> (914)
8

>  <PSA> (914)
55.84

>  <SMILES> (914)
COC(=O)CC[C@@]1(CCN1C/C2=C/C=CC=C2)C(=O)OC

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.1489    2.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0644    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    4.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    4.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (915)
918

>  <Formula> (915)
C9H15NO4

>  <MolWeight> (915)
201.2197

>  <CAT> (915)
F1812

>  <Name> (915)
1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid

>  <CAS> (915)
159749-28-7

>  <ALogP> (915)
0.652

>  <Num_H_Acceptors> (915)
4

>  <Num_H_Donors> (915)
1

>  <Num_RotatableBonds> (915)
3

>  <PSA> (915)
66.84

>  <SMILES> (915)
CC(C)(C)OC(=O)N1CC[C@]1([H])C(O)=O

$$$$

csChFnd80/01132309412D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.8320    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    4.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1107    1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  5  1  0  0  0  0
 15  2  1  0  0  0  0
 16  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 10  2  0  0  0  0
 13  9  2  0  0  0  0
 17  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
>  <Mol_ID> (916)
919

>  <Formula> (916)
C11H8F2O4

>  <MolWeight> (916)
242.1756264

>  <CAT> (916)
F1814

>  <Name> (916)
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

>  <CAS> (916)
862574-88-7

>  <ALogP> (916)
3.804

>  <Num_H_Acceptors> (916)
4

>  <Num_H_Donors> (916)
1

>  <Num_RotatableBonds> (916)
2

>  <PSA> (916)
55.76

>  <SMILES> (916)
OC(=O)C1(CC1)C3=CC=C2OC([F])([F])OC2=C3

$$$$

csChFnd80/01132309412D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9923    3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2105    3.3555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.2229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8870    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (917)
920

>  <Formula> (917)
C10H13FN2O5

>  <MolWeight> (917)
260.2190232

>  <CAT> (917)
F1817

>  <Name> (917)
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

>  <CAS> (917)
863329-66-2

>  <ALogP> (917)
-1.306

>  <Num_H_Acceptors> (917)
5

>  <Num_H_Donors> (917)
3

>  <Num_RotatableBonds> (917)
2

>  <PSA> (917)
99.1

>  <SMILES> (917)
C[C@@]1([F])[C@@](O)([H])[C@@]([H])(CO)O[C@@]1([H])N2C=CC(=O)NC2=O

$$$$

csChFnd80/01132309412D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4477    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    3.5019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    1.5883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    4.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (918)
921

>  <Formula> (918)
C7H4F3NO2

>  <MolWeight> (918)
191.1073696

>  <CAT> (918)
F1819

>  <Name> (918)
4-(trifluoromethyl)pyridine-3-carboxylic acid

>  <CAS> (918)
158063-66-2

>  <ALogP> (918)
1.251

>  <Num_H_Acceptors> (918)
3

>  <Num_H_Donors> (918)
1

>  <Num_RotatableBonds> (918)
2

>  <PSA> (918)
50.19

>  <SMILES> (918)
OC(=O)C=1C=NC=CC=1C([F])([F])[F]

$$$$

csChFnd80/01132309412D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8398    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4178    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
 11  3  2  0  0  0  0
  9  4  2  0  0  0  0
  5  8  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (919)
922

>  <Formula> (919)
C9H8N2O3

>  <MolWeight> (919)
192.17142

>  <CAT> (919)
F1820

>  <Name> (919)
7-hydroxy-6-methoxy-3,4-dihydroquinazolin-4-one

>  <CAS> (919)
162012-72-8

>  <ALogP> (919)
0.492

>  <Num_H_Acceptors> (919)
4

>  <Num_H_Donors> (919)
2

>  <Num_RotatableBonds> (919)
1

>  <PSA> (919)
70.92

>  <SMILES> (919)
COC=1C=C2C(=CC=1O)N=CNC2=O

$$$$

csChFnd80/01132309412D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (920)
923

>  <Formula> (920)
C8H6N2O2

>  <MolWeight> (920)
162.14544

>  <CAT> (920)
F1822

>  <Name> (920)
1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

>  <CAS> (920)
479553-01-0

>  <ALogP> (920)
0.801

>  <Num_H_Acceptors> (920)
3

>  <Num_H_Donors> (920)
2

>  <Num_RotatableBonds> (920)
1

>  <PSA> (920)
65.98

>  <SMILES> (920)
OC(=O)C=1C=CN=C2NC=CC=12

$$$$

csChFnd80/01132309412D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.5703    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5904    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    4.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5386    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    7.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    8.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    9.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    6.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    5.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  4  7  1  6  0  0  0
  5  6  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (921)
924

>  <Formula> (921)
C10H19NO3

>  <MolWeight> (921)
201.26276

>  <CAT> (921)
F1824

>  <Name> (921)
tert-butyl N-[cis-3-(hydroxymethyl)cyclobutyl]carbamate

>  <CAS> (921)
142733-64-0

>  <ALogP> (921)
0.987

>  <Num_H_Acceptors> (921)
3

>  <Num_H_Donors> (921)
2

>  <Num_RotatableBonds> (921)
4

>  <PSA> (921)
58.55

>  <SMILES> (921)
CC(C)(C)OC(=O)N[C@]1([H])C[C@]([H])(CO)C1

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.8050    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4194    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7817    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    2.8042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  8  2  0  0  0  0
  9  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  1  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
>  <Mol_ID> (922)
925

>  <Formula> (922)
C10H10FNO

>  <MolWeight> (922)
179.1909032

>  <CAT> (922)
F1825

>  <Name> (922)
2-(5-fluoro-1H-indol-3-yl)ethan-1-ol

>  <CAS> (922)
101349-12-6

>  <ALogP> (922)
2.045

>  <Num_H_Acceptors> (922)
1

>  <Num_H_Donors> (922)
2

>  <Num_RotatableBonds> (922)
2

>  <PSA> (922)
36.01

>  <SMILES> (922)
OCC/C2=C/NC=1C=CC([F])=CC=12

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8525    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2200    2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    2.8104    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  5  6  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  1  0  0  0  0
 11  8  2  0  0  0  0
 14  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <Mol_ID> (923)
926

>  <Formula> (923)
C10H9BrN2O3

>  <MolWeight> (923)
285.09406

>  <CAT> (923)
F1826

>  <Name> (923)
methyl 6-bromo-2-oxo-1,2,3,4-tetrahydro-1,8-naphthyridine-3-carboxylate

>  <CAS> (923)
335031-10-2

>  <ALogP> (923)
1.244

>  <Num_H_Acceptors> (923)
4

>  <Num_H_Donors> (923)
1

>  <Num_RotatableBonds> (923)
2

>  <PSA> (923)
68.29

>  <SMILES> (923)
COC(=O)[C@]2([H])CC1=CC([Br])=CN=C1NC2=O

$$$$

csChFnd80/01132309412D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.6127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0344    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    1.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    4.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    5.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    3.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  3  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 11  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (924)
927

>  <Formula> (924)
C12H19NO4

>  <MolWeight> (924)
241.28356

>  <CAT> (924)
F1827

>  <Name> (924)
(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

>  <CAS> (924)
1129634-44-1

>  <ALogP> (924)
1.453

>  <Num_H_Acceptors> (924)
4

>  <Num_H_Donors> (924)
1

>  <Num_RotatableBonds> (924)
3

>  <PSA> (924)
66.84

>  <SMILES> (924)
CC(C)(C)OC(=O)N2C[C@@]1(CC1)C[C@@]2([H])C(O)=O

$$$$

csChFnd80/01132309412D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.9764    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    4.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    5.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (925)
928

>  <Formula> (925)
C10H12O4S

>  <MolWeight> (925)
228.26488

>  <CAT> (925)
F1828

>  <Name> (925)
oxetan-3-yl 4-methylbenzene-1-sulfonate

>  <CAS> (925)
26272-83-3

>  <ALogP> (925)
1.404

>  <Num_H_Acceptors> (925)
4

>  <Num_H_Donors> (925)
0

>  <Num_RotatableBonds> (925)
3

>  <PSA> (925)
60.98

>  <SMILES> (925)
C/C1=C/C=C(C=C1)[S](=O)(=O)OC2([H])COC2

$$$$

csChFnd80/01132309412D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.3078    2.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    3.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5730    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    1.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7516    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    4.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    5.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    5.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161    6.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    4.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    6.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (926)
929

>  <Formula> (926)
C11H19NO5

>  <MolWeight> (926)
245.27226

>  <CAT> (926)
F1854

>  <Name> (926)
(2R,4S)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

>  <CAS> (926)
135042-17-0

>  <ALogP> (926)
0.366

>  <Num_H_Acceptors> (926)
5

>  <Num_H_Donors> (926)
1

>  <Num_RotatableBonds> (926)
4

>  <PSA> (926)
76.07

>  <SMILES> (926)
COC(=O)[C@@]1([H])C[C@@](O)([H])CN1C(=O)OC(C)(C)C

$$$$

csChFnd80/01132309412D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.3787    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (927)
930

>  <Formula> (927)
C9H10N2O2

>  <MolWeight> (927)
178.1879

>  <CAT> (927)
F1855

>  <Name> (927)
2,2-Dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

>  <CAS> (927)
20348-21-4

>  <ALogP> (927)
0.804

>  <Num_H_Acceptors> (927)
3

>  <Num_H_Donors> (927)
1

>  <Num_RotatableBonds> (927)
0

>  <PSA> (927)
51.22

>  <SMILES> (927)
CC2(C)OC1=CC=CN=C1NC2=O

$$$$

csChFnd80/01132309412D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8323    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (928)
931

>  <Formula> (928)
C3H3BrN2

>  <MolWeight> (928)
146.97332

>  <CAT> (928)
F2043

>  <Name> (928)
4-Bromopyrazole

>  <CAS> (928)
2075-45-8

>  <ALogP> (928)
1.022

>  <Num_H_Acceptors> (928)
1

>  <Num_H_Donors> (928)
1

>  <Num_RotatableBonds> (928)
0

>  <PSA> (928)
0.268

>  <SMILES> (928)
BrC1=CNN=C1

$$$$

csChFnd80/01132309412D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (929)
932

>  <Formula> (929)
C15H17N

>  <MolWeight> (929)
211.30218

>  <CAT> (929)
F2044

>  <Name> (929)
(R)-N-Benzyl-1-phenylethanamine

>  <CAS> (929)
38235-77-7

>  <ALogP> (929)
3.328

>  <Num_H_Acceptors> (929)
1

>  <Num_H_Donors> (929)
1

>  <Num_RotatableBonds> (929)
4

>  <PSA> (929)
0.055

>  <SMILES> (929)
C[C@@H](NCC1=CC=CC=C1)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6195    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    2.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    4.2167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.0270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (930)
933

>  <Formula> (930)
C6H4BrF2N

>  <MolWeight> (930)
208.0034664

>  <CAT> (930)
F2045

>  <Name> (930)
(4-Bromo-2,6-difluorophenyl)amine

>  <CAS> (930)
67567-26-4

>  <ALogP> (930)
2.242

>  <Num_H_Acceptors> (930)
1

>  <Num_H_Donors> (930)
1

>  <Num_RotatableBonds> (930)
0

>  <PSA> (930)
0.17

>  <SMILES> (930)
NC1=C(F)C=C(Br)C=C1F

$$$$

csChFnd80/01132309412D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4203    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.8153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    4.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    2.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (931)
934

>  <Formula> (931)
C8H11NO

>  <MolWeight> (931)
137.17904

>  <CAT> (931)
F2046

>  <Name> (931)
(S)-Phenylglycinol

>  <CAS> (931)
20989-17-7

>  <ALogP> (931)
0.425

>  <Num_H_Acceptors> (931)
2

>  <Num_H_Donors> (931)
2

>  <Num_RotatableBonds> (931)
2

>  <PSA> (931)
0.31

>  <SMILES> (931)
N[C@H](CO)C1=CC=CC=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    4.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (932)
935

>  <Formula> (932)
C4H3Cl2N3

>  <MolWeight> (932)
163.99272

>  <CAT> (932)
F2047

>  <Name> (932)
2-Amino-4,6-dichloropyrimidine

>  <CAS> (932)
56-05-3

>  <ALogP> (932)
1.572

>  <Num_H_Acceptors> (932)
3

>  <Num_H_Donors> (932)
1

>  <Num_RotatableBonds> (932)
0

>  <PSA> (932)
0.344

>  <SMILES> (932)
NC1=NC(Cl)=CC(Cl)=N1

$$$$

csChFnd80/01132309412D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (933)
936

>  <Formula> (933)
C5H5BrN2

>  <MolWeight> (933)
173.0106

>  <CAT> (933)
F2048

>  <Name> (933)
2-Amino-4-bromopyridine

>  <CAS> (933)
84249-14-9

>  <ALogP> (933)
1.22

>  <Num_H_Acceptors> (933)
2

>  <Num_H_Donors> (933)
1

>  <Num_RotatableBonds> (933)
0

>  <PSA> (933)
0.283

>  <SMILES> (933)
NC1=NC=CC(Br)=C1

$$$$

csChFnd80/01132309412D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4346    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    5.5829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
 10  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
>  <Mol_ID> (934)
937

>  <Formula> (934)
C7H6ClNO2

>  <MolWeight> (934)
171.58104

>  <CAT> (934)
F2049

>  <Name> (934)
Methyl?4-chloropicolinate

>  <CAS> (934)
24484-93-3

>  <ALogP> (934)
1.627

>  <Num_H_Acceptors> (934)
3

>  <Num_H_Donors> (934)
0

>  <Num_RotatableBonds> (934)
2

>  <PSA> (934)
0.235

>  <SMILES> (934)
COC(=O)C1=NC=CC(Cl)=C1

$$$$

csChFnd80/01132309412D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (935)
938

>  <Formula> (935)
C5H6N2OS

>  <MolWeight> (935)
142.17894

>  <CAT> (935)
F2050

>  <Name> (935)
2-Methylthio-4-pyrimidinol?

>  <CAS> (935)
5751-20-2

>  <ALogP> (935)
0.454

>  <Num_H_Acceptors> (935)
3

>  <Num_H_Donors> (935)
1

>  <Num_RotatableBonds> (935)
1

>  <PSA> (935)
0.482

>  <SMILES> (935)
CSC1=NC=CC(=O)N1

$$$$

csChFnd80/01132309412D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2  5  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (936)
939

>  <Formula> (936)
C9H10O3

>  <MolWeight> (936)
166.1739

>  <CAT> (936)
F2051

>  <Name> (936)
2-Methoxyphenylacetic?acid

>  <CAS> (936)
93-25-4??

>  <ALogP> (936)
1.478

>  <Num_H_Acceptors> (936)
3

>  <Num_H_Donors> (936)
1

>  <Num_RotatableBonds> (936)
3

>  <PSA> (936)
0.271

>  <SMILES> (936)
COC1=CC=CC=C1CC(O)=O

$$$$
