047
  Mrv0541 02241213012D          

 25 28  0  0  0  0            999 V2000
    3.1497   -0.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -3.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -5.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -4.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1  5  1  0  0  0  0
  2 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3 15  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06833

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)N1C=C(CNCC2CCCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

> <INCHI_KEY>
MMIJMYOYKAKQPN-UHFFFAOYSA-N

> <FORMULA>
C23H28N2

> <MOLECULAR_WEIGHT>
332.4818

> <EXACT_MASS>
332.225248906

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988285941304678

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35831724068839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.139695810666668

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.930783570889037

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
116.17230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE

$$$$