Mrv0541 06231411412D          

 22 24  0  0  0  0            999 V2000
    1.6622    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    5.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    4.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    4.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09016

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1C2=CC=CC=C2CCC2=CC=CC=C12)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3

> <INCHI_KEY>
ALELTFCQZDXAMQ-UHFFFAOYSA-N

> <FORMULA>
C21H27N

> <MOLECULAR_WEIGHT>
293.4458

> <EXACT_MASS>
293.214349869

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990146455705258

> <JCHEM_AVERAGE_POLARIZABILITY>
35.530317906420784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.4413538893333335

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.005979381820191

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
95.95309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09016

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Butriptyline

> <SYNONYMS>
Butriptilina; Butriptyline; Butriptylinum

> <INTERNATIONAL_BRANDS>
Centrolese; Evadene; Evadyne; Evasidol

> <SALTS>
Butriptyline hydrochloride

$$$$