Mrv0541 06181310392D          
 
 19 21  0  0  0  0            999 V2000
   13.9256  -11.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642  -11.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6046  -12.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7515  -12.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018  -13.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2761  -13.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3134  -11.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5284  -11.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3544  -12.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666  -13.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4015  -12.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9848  -12.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7713  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9745  -11.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6969  -10.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9679  -10.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973  -10.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9270  -11.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  3  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00710

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)

> <INCHI_KEY>
QQCFBZCATDIWTH-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.268

> <EXACT_MASS>
252.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006342488695789421

> <JCHEM_AVERAGE_POLARIZABILITY>
26.011117452940475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.462465064666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.958474901447321

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.194977092819505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.846084807651788

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
73.86890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00710

> <NAME>
3-hydroxycarbamazepine

> <UNII>
PDG5O25MKO

$$$$