Mrv1572004221604412D          

 32 33  0  0  0  0            999 V2000
    1.1732   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    1.1432    0.0000 H   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  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 30 26  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000969

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2.C4H4O4/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;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
YDGHCKHAXOUQOS-BTJKTKAUSA-N

> <FORMULA>
C24H30N2O4

> <MOLECULAR_WEIGHT>
410.514

> <EXACT_MASS>
410.220557454

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31747474615915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; (3-{2-azatricyclo[9.4.0.0³,⁸]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>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368596207449

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; trimipramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000969

> <NAME>
Trimipramine maleate

> <DRUG_DRUGBANK_ID>
DB00726

> <DRUG_NAME>
Trimipramine

> <CAS_NUMBER>
521-78-8

> <UNII>
269K6498LD

$$$$