14275476
  -OEChem-02022316303D

 32 34  0     0  0  0  0  0  0999 V2000
    0.5136   -4.4333    0.9188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    2.9854    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.9464   -0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -0.1982   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    0.6625    0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.7198   -0.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.4827    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -0.4392   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    0.4401    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.9715    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.1175    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -1.7493    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.9853   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -1.6434   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.5607   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    1.2297    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.9271    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.8762   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -0.7754   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.0149    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.0124   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    1.3978    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    3.1122    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.5847   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -1.8283    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.6256   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.1514   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    1.9766    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -3.7793   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -1.5492   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    1.6219    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.9293   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)N1C2=C(NC(=O)CC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O3/c16-9-1-6-12-13(7-9)18(15(21)8-14(20)17-12)10-2-4-11(19)5-3-10/h1-7,19H,8H2,(H,17,20)

> <INCHI_KEY>
CVYAYORYXFSRGC-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O3

> <MOLECULAR_WEIGHT>
302.71

> <EXACT_MASS>
302.0458199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.968958171272041

> <JCHEM_AVERAGE_POLARIZABILITY>
29.05865744533286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3867445829999996

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.385432763148959

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.561371765335913

> <JCHEM_PKA_STRONGEST_BASIC>
-5.955452131625973

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
79.16360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-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

$$$$