57413968
  -OEChem-10051722523D

 27 27  0     0  0  0  0  0  0999 V2000
    2.9917    0.1983    0.4122 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -0.8544    0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    1.4521   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    2.4031    0.8163 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2922    2.1914   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -0.5607   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -0.4693   -0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.8151    1.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    1.6771    0.0236 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9575    0.5389    1.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.1947   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.4564   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -1.8174   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.2977    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.4995    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -3.0038   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    0.4222   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.1263   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.6990   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    1.3822   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -1.2504   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -0.1997    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -3.1785   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.9033   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -3.8974   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -0.2622    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.3097    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB12741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(N1CCNS(N)(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)

> <INCHI_KEY>
AVSMSXHPIYIKIJ-UHFFFAOYSA-N

> <FORMULA>
C6H11N5O4S

> <MOLECULAR_WEIGHT>
249.248

> <EXACT_MASS>
249.053174555

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6384446332869186e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.96953584094098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]aminosulfonamide

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.7083610076666667

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.036947593156937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.403450505070342

> <JCHEM_PKA_STRONGEST_BASIC>
2.8277280588311067

> <JCHEM_POLAR_SURFACE_AREA>
135.82999999999998

> <JCHEM_REFRACTIVITY>
54.6975

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$