239
  Mrv0541 02231216102D          

 24 26  0  0  0  0            999 V2000
   -4.6514    0.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.1826    0.0000 N   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
  6 11  1  0  0  0  0
  7  8  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
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02398

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

> <INCHI_KEY>
NLBDETRVUYOIHQ-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O

> <MOLECULAR_WEIGHT>
318.3724

> <EXACT_MASS>
318.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9944251847329957

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10150932034135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.100844288666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.499712210604367

> <JCHEM_PKA_STRONGEST_BASIC>
11.292951235260823

> <JCHEM_POLAR_SURFACE_AREA>
104.99

> <JCHEM_REFRACTIVITY>
108.18759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02398

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$