Mrv1909 11281915272D          

 19 20  0  0  0  0            999 V2000
   -0.3436    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604    0.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  5  4  2  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13541

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1CC(O)C2=C\C(=N\NC(N)=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19)/b14-8-

> <INCHI_KEY>
XZKVIDLLLOUTSS-ZSOIEALJSA-N

> <FORMULA>
C12H16N4O3

> <MOLECULAR_WEIGHT>
264.285

> <EXACT_MASS>
264.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.868526660931355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.4500254003333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.124415792564076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.640049337764678

> <JCHEM_PKA_STRONGEST_BASIC>
2.11775755296466

> <JCHEM_POLAR_SURFACE_AREA>
108.01999999999998

> <JCHEM_REFRACTIVITY>
71.3231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoxamate meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iprazochrome

> <SYNONYMS>
Iprazochrome; Iprazochromum; Iprazocromo

$$$$