251
  Mrv0541 02241213052D          

 24 26  0  0  0  0            999 V2000
   -2.4692   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18 19  1  0  0  0  0
 18 11  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 19  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06930

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=O)CN1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)

> <INCHI_KEY>
WVLDNAVUCUAGDP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O

> <MOLECULAR_WEIGHT>
318.3724

> <EXACT_MASS>
318.148061218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838142952291815

> <JCHEM_AVERAGE_POLARIZABILITY>
34.140255483369415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.807190612333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296558456483996

> <JCHEM_PKA_STRONGEST_BASIC>
8.7851620651107

> <JCHEM_POLAR_SURFACE_AREA>
83.9

> <JCHEM_REFRACTIVITY>
104.4844

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

$$$$