ZZY
  Mrv0541 02241214192D          

 24 26  0  0  0  0            999 V2000
    3.2339    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.1097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -1.3358    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.5512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
DB08791

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CN=C2C=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)

> <INCHI_KEY>
USLOIFPDNUDIEG-UHFFFAOYSA-N

> <FORMULA>
C14H10N4O5S

> <MOLECULAR_WEIGHT>
346.318

> <EXACT_MASS>
346.03719014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.472883493539118e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.952429796743235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-nitrobenzenesulfonyl)-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9601842143333333

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.705012592229654

> <JCHEM_PKA_STRONGEST_BASIC>
1.2254781877476257

> <JCHEM_POLAR_SURFACE_AREA>
138.19000000000003

> <JCHEM_REFRACTIVITY>
83.03480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE

$$$$