4436
  -OEChem-10051720503D

 30 32  0     0  0  0  0  0  0999 V2000
    3.1417    0.7586    0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.3744   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.2896   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.7744   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -0.1365   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.0904   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.1065    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.3445    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.4305    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.1332   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -1.4606   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.8008    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    2.6454    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -0.4343    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -2.3052   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -1.7931    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.5120   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911    1.0992   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.5082    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.1936    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.0044    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.7135    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.7496   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    2.8069   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.9226   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    2.2231    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    3.7032    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -0.0557    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.3637   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -2.4514    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C1=NCCN1)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)

> <INCHI_KEY>
CNIIGCLFLJGOGP-UHFFFAOYSA-N

> <FORMULA>
C14H14N2

> <MOLECULAR_WEIGHT>
210.2744

> <EXACT_MASS>
210.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993561369898548

> <JCHEM_AVERAGE_POLARIZABILITY>
23.77365520681211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(naphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.1931169496666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.190926808201356

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
65.51950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$