Mrv1572012161520492D          

 17 18  0  0  0  0            999 V2000
    2.5528   -1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -0.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09012

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC(O)C2=C\C(=N\NC(N)=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)/b12-6-

> <INCHI_KEY>
XSXCZNVKFKNLPR-SDQBBNPISA-N

> <FORMULA>
C10H12N4O3

> <MOLECULAR_WEIGHT>
236.231

> <EXACT_MASS>
236.090940262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.088957709174483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5Z)-3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indol-5-ylidene]amino}urea

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.2234083796666664

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.125876783565523

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.640177343591024

> <JCHEM_PKA_STRONGEST_BASIC>
1.9761649317534462

> <JCHEM_POLAR_SURFACE_AREA>
108.02

> <JCHEM_REFRACTIVITY>
62.1557

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbazochrome

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09012

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Carbazochrome

> <SYNONYMS>
3-Hydroxy-1-methyl-5,6-inodlindionsemicarbazon; Adchnon; Adedolon; Adrenostan; Carbazochrom; Carbazochrome; Carbazochromum; Carbazocromo

> <PRODUCTS>
Igatan F

> <INTERNATIONAL_BRANDS>
Adcar AC; Adona; Adonamin; Adrenochrome; Adrenoxil; Adrome; Almetex; Anaroxyl; Auzei; Carbajust; Chichina; Chromazol; Crome; Cromin's; Di Ka Ning; Fleboside; Fleboton; Ge Dan; Hemosin K; Le Ka Ning; Le Zhi Na; Luoye; Na Neng; Odanon; Ophthalm K; Ranobi; Styptochrome; Su Bo Te; Tai Si Neng; Toxivenol; Velchrome; Xue Yi Ting

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