SG1
  Mrv0541 02231217392D          

 19 20  0  0  0  0            999 V2000
    2.6203    0.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.3257    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0036    2.1326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    0.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB04394

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(N2CCCC2=O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

> <INCHI_KEY>
FPCPYSKJIRSWIG-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O5S

> <MOLECULAR_WEIGHT>
285.276

> <EXACT_MASS>
285.041941167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002506329377655133

> <JCHEM_AVERAGE_POLARIZABILITY>
25.961045800232938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.15195982499999983

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59987200203101

> <JCHEM_PKA_STRONGEST_BASIC>
-3.950726551747759

> <JCHEM_POLAR_SURFACE_AREA>
123.60999999999999

> <JCHEM_REFRACTIVITY>
65.41060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04394

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide

$$$$