2802
  -OEChem-10051719293D

 32 34  0     0  0  0  0  0  0999 V2000
    2.3382    0.2449   -2.1583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    4.3718   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.7344   -0.3276 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9543   -2.7447    0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.9033   -0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.3410    1.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.7462    0.1242 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4830    0.5350    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.6901   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    0.4155    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835   -0.8444    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.5935    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    1.6571   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    2.5839    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.5940   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    3.3539    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    0.5243   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.0041   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -1.8670    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -2.2000   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -3.0630    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.2295   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.4768    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    3.5424   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    2.5287   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    3.1721    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.4406    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.5559   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.7476    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -2.3459   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.8638    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -4.1605   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB01068

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

> <INCHI_KEY>
DGBIGWXXNGSACT-UHFFFAOYSA-N

> <FORMULA>
C15H10ClN3O3

> <MOLECULAR_WEIGHT>
315.711

> <EXACT_MASS>
315.041068908

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4490181239240624e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.65942445716429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.152004688

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.654068206547986

> <JCHEM_PKA_STRONGEST_BASIC>
1.8858058490224412

> <JCHEM_POLAR_SURFACE_AREA>
84.6

> <JCHEM_REFRACTIVITY>
83.01650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$