Mrv0541 07221312522D          

 20 22  0  0  0  0            999 V2000
   -5.1563    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852    0.5598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  9  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00980

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=NCC(=O)NC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O2/c16-10-3-6-13-12(7-10)15(17-8-14(20)18-13)9-1-4-11(19)5-2-9/h1-7,19H,8H2,(H,18,20)

> <INCHI_KEY>
WVHIBVZUJQMFON-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O2

> <MOLECULAR_WEIGHT>
286.713

> <EXACT_MASS>
286.050905313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00734895734985217

> <JCHEM_AVERAGE_POLARIZABILITY>
28.460086053837475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(4-hydroxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9084551769999996

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.301083636244572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.127587076664625

> <JCHEM_PKA_STRONGEST_BASIC>
2.742728942142381

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
78.6769

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00980

> <NAME>
p-Hydroxynordiazepam

> <UNII>
L4S7R2H85B

$$$$