6258971
  -OEChem-12022011303D

 32 33  0     1  0  0  0  0  0999 V2000
    4.0098    0.4988    0.6823 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    1.7692    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.5736    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.9781    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.6572    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    1.3286   -0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.0993   -0.6132 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7623    1.0214    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.1099    0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.6798    0.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.0931   -0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0603    1.2024   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    0.6306   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7918   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.3995   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.2899   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -1.5847   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.5087   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -0.9857    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    0.3408    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.0378   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    1.3536   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    2.1659   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -3.1717   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -2.6621    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -2.4206   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    2.3555   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -2.6488    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.5461   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441   -0.6285    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8463   -0.6525    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -1.4872    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CC2=C\C(=N\NC(N)=O)C(=O)C=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19)/b12-6-

> <INCHI_KEY>
OZCACMPSTYQSMM-SDQBBNPISA-N

> <FORMULA>
C10H12N4O5S

> <MOLECULAR_WEIGHT>
300.29

> <EXACT_MASS>
300.052840676

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000185899208163

> <JCHEM_AVERAGE_POLARIZABILITY>
27.423761169584612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-5-[(carbamoylamino)imino]-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-2.518782126518938

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.641959509564911

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.292184007954254

> <JCHEM_PKA_STRONGEST_BASIC>
1.6249128967620257

> <JCHEM_POLAR_SURFACE_AREA>
142.16000000000003

> <JCHEM_REFRACTIVITY>
70.8235

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butropium

> <JCHEM_VEBER_RULE>
0

$$$$