148438
  -OEChem-02032315043D

 33 35  0     1  0  0  0  0  0999 V2000
    1.8601   -1.1366    2.3381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    2.1517   -1.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    3.0371    0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.6176    0.0991 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9990   -1.0060   -0.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    2.5451    0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.3295   -0.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.0589   -0.3124 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.6153   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.1707   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    1.8441    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.6380   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    0.0414   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    1.7502   -1.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4370    2.4237    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.6550   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    2.4736    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    1.8363    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -2.1570    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.4830   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -3.5365    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -3.8624   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -4.3893    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -0.8911   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0820   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    3.2249    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    3.3592    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.3354    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -2.0878   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -3.9632    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -4.5265   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -5.4634    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    3.0988   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DBMET03610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20)

> <INCHI_KEY>
PXYFSCYZVIJNHG-UHFFFAOYSA-N

> <FORMULA>
C15H10ClN3O4

> <MOLECULAR_WEIGHT>
331.71

> <EXACT_MASS>
331.0359835

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00035973550563916533

> <JCHEM_AVERAGE_POLARIZABILITY>
30.53582700537394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-3-hydroxy-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.863265001

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.946710416250802

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.466989099886908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3955056375404835

> <JCHEM_POLAR_SURFACE_AREA>
104.83

> <JCHEM_REFRACTIVITY>
84.21490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$