Mrv1652306031607172D          

 19 20  0  0  0  0            999 V2000
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043804

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N1CC(O)C2=C\C(=N\NC(O)=N)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>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.334799128551133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.045349900361463004

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104498892455926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7548657526671176

> <JCHEM_PKA_STRONGEST_BASIC>
5.178166879744897

> <JCHEM_POLAR_SURFACE_AREA>
109.01000000000002

> <JCHEM_REFRACTIVITY>
92.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
migrenon

> <JCHEM_VEBER_RULE>
0

> <NAME>
iprazochrome

> <CAS>
7248-21-7

$$$$