Mrv1909 12022016302D          

 20 21  0  0  0  0            999 V2000
    1.4683    0.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -0.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -0.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 10  1  0  0  0  0
  7 14  2  0  0  0  0
  1 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
  6 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15969

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbazochrome sulfonic acid

> <SALTS>
Carbazochrome sodium sulfonate

$$$$