P83
  Mrv0541 02241214022D          

 18 20  0  0  0  0            999 V2000
   65.9807   55.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4287   56.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.6836   56.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4906   57.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0426   56.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8676   56.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.4196   57.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.2266   56.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4816   56.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9295   55.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.1226   55.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4551   55.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.7877   55.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4551   54.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7406   54.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.1316   57.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3865   58.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.8345   58.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08363

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine

$$$$