40632
  -OEChem-10051720453D

 25 26  0     0  0  0  0  0  0999 V2000
    0.3145    2.4122   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.0736   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.1046    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -1.0278    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.9247    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.3710   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    0.3775   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.4723   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.2857   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.9067    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -2.1001    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -1.4576   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    0.7347    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.4475    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -2.0015    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    0.4594    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.4566   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -2.0819   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    1.8166    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -3.0403    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.9950    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.1873   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.3746   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.5151    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -0.5819    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN(C(=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

> <INCHI_KEY>
ISWRGOKTTBVCFA-UHFFFAOYSA-N

> <FORMULA>
C12H11NO

> <MOLECULAR_WEIGHT>
185.2218

> <EXACT_MASS>
185.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.649458125906789e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.27682389523782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-phenyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.1418576873333333

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.247993203570275

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
57.00160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$