E6025 Palbociclib (hydrochloride).sdf
  ChemDraw12192415502D

  0  0  0     0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.364800 -2.016208 0.000000 0
M  V30 2 Cl 1.302300 -2.066405 0.000000 0
M  V30 3 O -3.961695 -0.379591 0.000000 0
M  V30 4 O -4.676160 0.857937 0.000000 0
M  V30 5 N -2.532682 -0.379591 0.000000 0
M  V30 6 N -1.080732 -0.408218 0.000000 0
M  V30 7 N 3.244012 1.239508 0.000000 0
M  V30 8 N -0.333183 0.875097 0.000000 0
M  V30 9 N 4.676160 2.058997 0.000000 0
M  V30 10 N 0.379714 -0.399556 0.000000 0
M  V30 11 N 1.098965 0.835249 0.000000 0
M  V30 12 C -2.532682 -1.204609 0.000000 0
M  V30 13 C -3.200121 -1.689554 0.000000 0
M  V30 14 C -1.865242 -1.689554 0.000000 0
M  V30 15 C -2.945190 -2.474229 0.000000 0
M  V30 16 C -2.120172 -2.474229 0.000000 0
M  V30 17 C -1.818216 0.032919 0.000000 0
M  V30 18 C -3.247230 0.032919 0.000000 0
M  V30 19 C -1.818216 0.857937 0.000000 0
M  V30 20 C -3.247230 0.857937 0.000000 0
M  V30 21 C -2.532682 1.270446 0.000000 0
M  V30 22 C -1.080732 1.298991 0.000000 0
M  V30 23 C -2.532682 2.095463 0.000000 0
M  V30 24 C -3.961695 1.270446 0.000000 0
M  V30 25 C -0.333183 0.015758 0.000000 0
M  V30 26 C 3.956910 0.824193 0.000000 0
M  V30 27 C 3.247147 2.064526 0.000000 0
M  V30 28 C 4.672943 1.233980 0.000000 0
M  V30 29 C 3.963262 2.474229 0.000000 0
M  V30 30 C 2.527897 0.829721 0.000000 0
M  V30 31 C -3.961695 2.095463 0.000000 0
M  V30 32 C 1.095830 0.010230 0.000000 0
M  V30 33 C 2.524761 0.004703 0.000000 0
M  V30 34 C 1.815081 1.244953 0.000000 0
M  V30 35 C 1.808646 -0.405001 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 3 18
M  V30 2 2 4 24
M  V30 3 1 5 12
M  V30 4 1 5 17
M  V30 5 1 5 18
M  V30 6 2 6 17
M  V30 7 1 6 25
M  V30 8 1 7 26
M  V30 9 1 7 27
M  V30 10 1 7 30
M  V30 11 1 8 22
M  V30 12 2 8 25
M  V30 13 1 9 28
M  V30 14 1 9 29
M  V30 15 1 10 25
M  V30 16 1 10 32
M  V30 17 2 11 32
M  V30 18 1 11 34
M  V30 19 1 12 13
M  V30 20 1 12 14
M  V30 21 1 13 15
M  V30 22 1 14 16
M  V30 23 1 15 16
M  V30 24 1 17 19
M  V30 25 1 18 20
M  V30 26 1 19 21
M  V30 27 2 19 22
M  V30 28 2 20 21
M  V30 29 1 20 24
M  V30 30 1 21 23
M  V30 31 1 24 31
M  V30 32 1 26 28
M  V30 33 1 27 29
M  V30 34 1 30 33
M  V30 35 2 30 34
M  V30 36 1 32 35
M  V30 37 2 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BONDANNOTATIONS>
11  32  8
11  34  8
17  19  8
18  20  8
19  21  8
19  22  8
20  21  8
30  33  8
30  34  8
32  35  8
33  35  8
5  17  8
5  18  8
6  17  8
6  25  8
8  22  8
8  25  8

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_CACTVS_COMPLEXITY>
775

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAYAAAAAsWLEAAAAAAACB4AAAHgAQAAAADCzBmgQ/8JfIEACoArd3dACCgCkxEqAJ2KE4dNiIaPrI2dGUJAholwLIySYQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_CACTVS_TPSA>
103

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_COMPOUND_CID>
60167560

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_EXACT_MASS>
519.1916286

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_IUPAC_CAS_NAME>
6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7-pyrido[2,3-d]pyrimidinone;dihydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N7O2.2ClH/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;;/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);2*1H

>  <PUBCHEM_IUPAC_INCHIKEY>
YORIVNBSTFKZTO-UHFFFAOYSA-N

>  <PUBCHEM_IUPAC_NAME>
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazino-2-pyridyl)amino]pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H31Cl2N7O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
520.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.1916286

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.Cl.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.Cl.Cl

>  <PUBCHEM_TOTAL_CHARGE>
0

$$$$
