Mrv1902 04081921562D          

 32 35  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
   -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
   -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
   -3.5723   -0.4125    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8249    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  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
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 21 16  2  0  0  0  0
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 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  2  0  0  0  0
 28 19  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02377

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O4/c1-12-16-10-25-22(26-17-8-7-14(9-24-17)23-11-18(30)31)27-20(16)28(15-5-3-4-6-15)21(32)19(12)13(2)29/h7-10,15,23H,3-6,11H2,1-2H3,(H,30,31)(H,24,25,26,27)

> <INCHI_KEY>
YIWNPHRTSDVRNX-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O4

> <MOLECULAR_WEIGHT>
436.472

> <EXACT_MASS>
436.185903277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43299183980904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-({6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl}amino)pyridin-3-yl]amino}acetic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5802258814479748

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.394798210981511

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.548203648949545

> <JCHEM_PKA_STRONGEST_BASIC>
2.912629955071798

> <JCHEM_POLAR_SURFACE_AREA>
137.41

> <JCHEM_REFRACTIVITY>
118.5607

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02377

> <NAME>
Palbociclib M9

> <UNII>
3M2KG2UE89

$$$$