Mrv1902 04081920252D          

 34 38  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  1  0  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 27 24  2  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  2  0  0  0  0
 29 24  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 16  2  0  0  0  0
 33 23  2  0  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02366

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(N4CCNCC4)C(O)=C3)N=C2N(C2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O3/c1-14-17-12-27-24(28-20-11-19(33)18(13-26-20)30-9-7-25-8-10-30)29-22(17)31(16-5-3-4-6-16)23(34)21(14)15(2)32/h11-13,16,25H,3-10H2,1-2H3,(H2,26,27,28,29,33)

> <INCHI_KEY>
QTXJMRDMTBHKJJ-UHFFFAOYSA-N

> <FORMULA>
C24H29N7O3

> <MOLECULAR_WEIGHT>
463.542

> <EXACT_MASS>
463.233187822

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.548072747026026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-8-cyclopentyl-2-{[4-hydroxy-5-(piperazin-1-yl)pyridin-2-yl]amino}-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.206237126751525

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.81534261077703

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.354317505220806

> <JCHEM_PKA_STRONGEST_BASIC>
8.716566060351314

> <JCHEM_POLAR_SURFACE_AREA>
123.58

> <JCHEM_REFRACTIVITY>
129.44719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02366

> <NAME>
Palbociclib M11

> <UNII>
HXS2ZN5MDY

$$$$