726
  Mrv0541 02231214572D          

 22 24  0  0  1  0            999 V2000
    3.8680    0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -1.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00726

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

> <INCHI_KEY>
ZSCDBOWYZJWBIY-UHFFFAOYSA-N

> <FORMULA>
C20H26N2

> <MOLECULAR_WEIGHT>
294.4338

> <EXACT_MASS>
294.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962246347802459

> <JCHEM_AVERAGE_POLARIZABILITY>
35.671602589170114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-methylpropyl)dimethylamine

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.7578923536666675

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368596207449

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00726

> <SECONDARY_ACCESSION_NUMBERS>
APRD00498

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimipramine

> <SYNONYMS>
10,11-dihydro-N,N,β-trimethyl-5H-dibenz[b,f]azepine-5-propanamine; 5-(γ-dimethylamino-β-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine; 5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine; beta-Methylimipramine; Trimeprimina; Trimeprimine; Trimeproprimine; Trimipramina; Trimipramine; Trimipraminum; β-methylimipramine

> <PRODUCTS>
Apo-trimipramine; Novo-tripramine Tab 100mg BP; Novo-tripramine Tab 25mg BP; Novo-tripramine Tab 50mg BP; Nu-trimipramine Tab 100mg; Nu-trimipramine Tab 12.5mg; Nu-trimipramine Tab 25mg; Nu-trimipramine Tab 50mg; Rhotrimine; Surmontil; Surmontil 100; Surmontil 12.5; Surmontil 75; Trimipramine; Trimipramine Maleate; Trimipramine Tab 100mg; Trimipramine Tab 12.5mg; Trimipramine Tab 25mg; Trimipramine Tab 50mg; Trimipramine-75 - Cap 75mg

> <INTERNATIONAL_BRANDS>
Herphonal; Sapilent; Stangyl; Trimidura; Trimineurin; Tripress; Tydamine

> <SALTS>
Trimipramine maleate; Trimipramine mesylate

$$$$