1068
  Mrv1909 02032317552D          

 24 26  0  0  0  0            999 V2000
    3.6081   -1.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -2.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -2.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03608

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC2=C(NC(=O)C(O)N=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN3O3/c1-9(22)19-10-6-7-14-12(8-10)15(21-17(24)16(23)20-14)11-4-2-3-5-13(11)18/h2-8,17,24H,1H3,(H,19,22)(H,20,23)

> <INCHI_KEY>
KUESARGBMSNTGT-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN3O3

> <MOLECULAR_WEIGHT>
343.77

> <EXACT_MASS>
343.072369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00024348595632324742

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94634222406261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(2-chlorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1609911790000007

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.544189321657527

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619402837541404

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7905918086159924

> <JCHEM_POLAR_SURFACE_AREA>
90.79

> <JCHEM_REFRACTIVITY>
92.7574

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03608

> <NAME>
3-hydroxy-7-acetamido-clonazepam

$$$$