6852140
  -OEChem-10051720583D

 41 43  0     0  0  0  0  0  0999 V2000
    1.8057    2.4272   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -2.2098   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.8761    0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580   -3.7302    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -3.5363    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    0.6674    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    1.4498    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.3036   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.7326    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -1.4943    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    0.5213   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    2.8396    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    2.7035   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    0.5384    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -0.8686   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    3.4653   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.4454   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    1.3877   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.7527    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.2344   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.6713   -1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -2.9432    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -0.0363    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.0298    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -1.2467    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.0648    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484    0.9901   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    3.4843    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.2140   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443   -1.4117   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    4.5481   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.5244    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.5588   -2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.6763   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.0282   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.1229    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -1.6409    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -4.7398    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -3.3589    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -2.2844   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -4.5488    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  2  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07212

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NNGZRCYXFBHMRM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$