Mrv0541 02231217382D          

 18 20  0  0  0  0            999 V2000
    3.6129    3.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    2.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    2.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
  8 18  1  0  0  0  0
 14 18  4  0  0  0  0
M  END
> <DATABASE_ID>
DB04367

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=N\C(C(=O)N1)=C1/CCNC(=O)c2nccc12

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64489414673763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.083449589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{8-oxo-4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene}-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.513187385

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
244.2294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.414070847186483

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.035447615600411

> <JCHEM_PKA_STRONGEST_BASIC>
2.6742765707477436

> <JCHEM_POLAR_SURFACE_AREA>
109.46999999999998

> <JCHEM_REFRACTIVITY>
63.560300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
debromohymenialdisine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Debromohymenialdisine

$$$$