709
  Mrv0541 02241213162D          

 24 26  0  0  0  0            999 V2000
    0.0923   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  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 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 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
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07212

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(O)C=CC=C1C(=O)NC1=C2C=C(C=CC2=CC=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)

> <INCHI_KEY>
NNGZRCYXFBHMRM-UHFFFAOYSA-N

> <FORMULA>
C19H17N3O2

> <MOLECULAR_WEIGHT>
319.3572

> <EXACT_MASS>
319.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940708765650045

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39830494316081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.7688445277566562

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.795753661423646

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.228681621119694

> <JCHEM_PKA_STRONGEST_BASIC>
11.244834613269285

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
106.73629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE

$$$$