6381821
  -OEChem-11281910273D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.3920    2.8406    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -1.6816    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.9269    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -0.1623    0.0169 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5151    0.8355   -0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.2674   -0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397   -1.3491    0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.1217   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    2.1142   -0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4867   -0.1277   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -1.3419    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    1.2462   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.1263    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.6359   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -2.1027    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.2066   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.6013   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.8221   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.1345    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    1.3778    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    1.0732   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    2.8256   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -1.0450    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.1671    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    2.6678   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -2.8305    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.6782    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.4297    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -1.6280   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -3.0376   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -2.6484   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.4662    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.1346   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -1.4126    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -2.2131   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$