Mrv1902 04081921422D          

 35 39  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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02374

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CC(O)NCC3O)N=C2N(C2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O4/c1-13-17-10-27-24(28-18-8-7-16(9-25-18)30-12-19(33)26-11-20(30)34)29-22(17)31(15-5-3-4-6-15)23(35)21(13)14(2)32/h7-10,15,19-20,26,33-34H,3-6,11-12H2,1-2H3,(H,25,27,28,29)

> <INCHI_KEY>
NNKRKMXTJOZTFL-UHFFFAOYSA-N

> <FORMULA>
C24H29N7O4

> <MOLECULAR_WEIGHT>
479.541

> <EXACT_MASS>
479.228102442

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.54027936990775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.0422851803333337

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.007848181827303

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.224760220722265

> <JCHEM_PKA_STRONGEST_BASIC>
7.207761413994155

> <JCHEM_POLAR_SURFACE_AREA>
143.81

> <JCHEM_REFRACTIVITY>
129.5261

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 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>
DBMET02374

> <NAME>
Palbociclib M6

> <UNII>
UC494VDS3Q

$$$$