16123056
  -OEChem-10051722453D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.6894    2.1374   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.4645   -0.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    0.6849   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -1.6564    0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.4529    0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    0.0597    0.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -0.0820   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.4070   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.8892    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.1777   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.2443   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    2.8177   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.1712    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -1.8855    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -0.4796   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    3.4886    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -3.3217    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -0.3667   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -1.5578   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -1.1693   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    2.8151   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    3.4076   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.1976    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    3.5338    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.9446    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    4.5111    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -3.6720   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -3.9553    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -3.4681    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -2.4918   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.3740    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -1.7305   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.8378    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.8745   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)

> <INCHI_KEY>
RGHYDLZMTYDBDT-UHFFFAOYSA-N

> <FORMULA>
C13H14N6O

> <MOLECULAR_WEIGHT>
270.296

> <EXACT_MASS>
270.122909095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.03837276716057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.36246668300000057

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.623197474240325

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.319549332728719

> <JCHEM_PKA_STRONGEST_BASIC>
3.6709596963044744

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
77.3764

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-ethyl-4-methyl-6-(2H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$