4722579
  -OEChem-10051721193D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.4905    1.1834    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.5283   -0.8213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    0.9918    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.3833    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.0191    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.0223    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.4779    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.8504    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    1.9259    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    0.0716    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -0.2902   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -2.3660   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.4389    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.4181    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    3.0671   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.6287   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.6528   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.9974   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    2.3675    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.1495    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.9169    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.9934    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.4982   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -3.1758   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    2.1506    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    0.2647    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.3904    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    3.2052   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    4.0418   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    2.4152   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -1.8727   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -3.6865   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -1.1883   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -0.3004   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229   -1.0683   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -1.9893   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08363

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C2=CC=C(CNC)C=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3

> <INCHI_KEY>
LBPNOEAFWYTTEB-UHFFFAOYSA-N

> <FORMULA>
C16H18N2

> <MOLECULAR_WEIGHT>
238.3275

> <EXACT_MASS>
238.146998586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99615057569231

> <JCHEM_AVERAGE_POLARIZABILITY>
28.693638663003757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.2297185393333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.412929205886053

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
76.3655

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$