Mrv1572011121511102D          

 28 30  0  0  0  0            999 V2000
    2.3427    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    0.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 15 20  2  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
 14 23  2  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001293

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N.C4H4O4/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
AVPIBVPBCWBXIU-BTJKTKAUSA-N

> <FORMULA>
C23H23NO4

> <MOLECULAR_WEIGHT>
377.44

> <EXACT_MASS>
377.162708225

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
30.491276869794092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 4-methyl-4-azatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2(7),8,10,12,15,17-heptaene

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.9848667669999998

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.442712035072722

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.52590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; setiptiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001293

> <NAME>
Setiptiline maleate

> <DRUG_DRUGBANK_ID>
DB09304

> <DRUG_NAME>
Setiptiline

> <CAS_NUMBER>
85650-57-3

> <UNII>
9VOZ30EO2Y

$$$$