Mrv1909 12022016332D          

 21 21  0  0  0  0            999 V2000
   -0.0896   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.8380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    1.2864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -0.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    1.5786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2  16  -1  21   1
M  END
> <DATABASE_ID>
DBSALT003091

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN1C(CC2=C\C(=N\NC(N)=O)C(=O)C=C12)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S.Na/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);/q;+1/p-1/b12-6-;

> <INCHI_KEY>
HLFCZZKCHVSOAP-DAMYXMBDSA-M

> <FORMULA>
C10H11N4NaO5S

> <MOLECULAR_WEIGHT>
322.27

> <EXACT_MASS>
322.03478492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000185899208163

> <JCHEM_AVERAGE_POLARIZABILITY>
27.03140661863086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.5187821265828205

> <ALOGPS_LOGS>
-2.05

> <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>
-1.2921840066332084

> <JCHEM_PKA_STRONGEST_BASIC>
1.6249128967620257

> <JCHEM_POLAR_SURFACE_AREA>
144.99

> <JCHEM_REFRACTIVITY>
69.70179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butropium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003091

> <NAME>
Carbazochrome sodium sulfonate

> <DRUG_DRUGBANK_ID>
DB15969

> <DRUG_NAME>
Carbazochrome sulfonic acid

> <CAS_NUMBER>
51460-26-5

> <UNII>
J0I08M946E

$$$$