22329976
  -OEChem-04081917343D

 58 61  0     0  0  0  0  0  0999 V2000
   -3.4141    2.4566    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    1.0300    1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.7245    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.1018    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -3.3734    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.8752    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.8356   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -0.2115   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    3.0975   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.6002    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    2.5375    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.5526   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    3.6033    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    3.7848   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.6744   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.2486    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -1.5518   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139    0.2745    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -1.0577   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -2.9009    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -2.1150   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    0.8217    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -2.4304    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    1.1127   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -2.1920    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -2.9568    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.9062    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.2963    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.2285   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    1.2194   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    1.6439   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.0588    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    3.0147    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.0214    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    2.8587   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.0837   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    4.5375    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    3.2482    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    3.8901   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    4.6909   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -3.6898    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -1.6879   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -2.7244   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385   -2.7653    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2792    0.5305   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108    0.8438   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    2.1811   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -3.8881    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -4.0419    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -2.8750    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.8543   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -0.7656    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.6280   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    1.6312    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    1.2481    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047    1.2394   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    3.4816    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026    3.3652   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
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  3 16  1  0  0  0  0
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  8 52  1  0  0  0  0
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  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YDDZYJNEXVSNOR-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N7O2/c1-13-17-12-26-22(27-18-8-7-15(11-25-18)24-10-9-23)28-20(17)29(16-5-3-4-6-16)21(31)19(13)14(2)30/h7-8,11-12,16,24H,3-6,9-10,23H2,1-2H3,(H,25,26,27,28)

> <INCHI_KEY>
YDDZYJNEXVSNOR-UHFFFAOYSA-N

> <FORMULA>
C22H27N7O2

> <MOLECULAR_WEIGHT>
421.505

> <EXACT_MASS>
421.222623137

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.99138438034349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7124867893569964

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.372915030134017

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395679636390005

> <JCHEM_PKA_STRONGEST_BASIC>
9.609112877962072

> <JCHEM_POLAR_SURFACE_AREA>
126.13

> <JCHEM_REFRACTIVITY>
120.4259

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-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

$$$$