3036516
  -OEChem-02032312553D

 38 40  0     1  0  0  0  0  0999 V2000
    2.2735   -0.9398    2.3468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    2.5241   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    3.3765    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    0.7597    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    2.6004    0.8148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.5528   -0.8904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -0.4821   -0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    0.5305   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.7524    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.0876   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.1987   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -1.5440   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.2546   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.9721   -1.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4205    2.1701    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.4291    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    2.6878    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.0130    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.4310   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -3.3843    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -3.8021   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -4.2788    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -0.1999   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522   -1.2488   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -1.1306   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.1927   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    3.0974    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    3.2649    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.8363    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -2.0734   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -1.3310   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -3.7722    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -4.4986   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -5.3464    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    3.4519   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856   -1.2760   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.0107   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -2.2289   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$