11449040
  -OEChem-04081917353D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.9638    2.3289   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.0611   -1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.5297   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.3642    0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.5994    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -3.2044    0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    1.3535   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.2922   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    2.3007    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    3.4930   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    3.3164    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.8793   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    1.1110   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -1.7076   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.1892   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.1515   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -3.0708    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -2.1600   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    0.7978   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -2.7001    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    1.0638    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.7691   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    1.7933   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.6390   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    2.8224    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.7798    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    4.4225   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    3.5506   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    2.9181    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    4.2608    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -3.8252    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -2.7946    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.7906   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.6878   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.7848    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.4769    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    2.1302    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -4.2038    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -2.5601    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02372

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=C(C)C2=CN=C(N)N=C2N(C2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O2/c1-8-11-7-17-15(16)18-13(11)19(10-5-3-4-6-10)14(21)12(8)9(2)20/h7,10H,3-6H2,1-2H3,(H2,16,17,18)

> <INCHI_KEY>
LXKNTYGIJJDNJG-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O2

> <MOLECULAR_WEIGHT>
286.335

> <EXACT_MASS>
286.142975836

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40109499451885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-2-amino-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.5529807310000003

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.373108048090923

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.321883353141352

> <JCHEM_PKA_STRONGEST_BASIC>
2.8090300901956553

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
80.33989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 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

$$$$