675
  Mrv0541 02231215522D          

 22 24  0  0  0  0            999 V2000
   -3.0662   -2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01977

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C2C=C(C=CC2=C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)

> <INCHI_KEY>
AECPTICWHONWNW-UHFFFAOYSA-N

> <FORMULA>
C18H15N3O

> <MOLECULAR_WEIGHT>
289.3312

> <EXACT_MASS>
289.121512117

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999485853483536

> <JCHEM_AVERAGE_POLARIZABILITY>
32.2840606234076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.975075852666667

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.539118406617147

> <JCHEM_PKA_STRONGEST_BASIC>
11.288914939701785

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
99.7142

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01977

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

$$$$