Mrv1909 12121918292D          

 18 20  0  0  0  0            999 V2000
   -1.1545    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    1.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    2.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -2.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04367

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)\C(N1)=C1/CCNC(=O)C2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-

> <INCHI_KEY>
JYRJOQGKGMHTOO-VURMDHGXSA-N

> <FORMULA>
C11H11N5O2

> <MOLECULAR_WEIGHT>
245.2373

> <EXACT_MASS>
245.091274621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.857747172188667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-1.6936090673333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.918004011154949

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485880874315592

> <JCHEM_PKA_STRONGEST_BASIC>
5.669209365778914

> <JCHEM_POLAR_SURFACE_AREA>
112.37

> <JCHEM_REFRACTIVITY>
64.8685

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04367

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Debromohymenialdisine

$$$$