Mrv1652312081619462D          

 38 39  0  0  0  0            999 V2000
   -0.0000    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000973

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1C2=C(CCC3=CC=CN=C13)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
SGHXFFAHXTZRQM-SPIKMXEPSA-N

> <FORMULA>
C28H30N2O8

> <MOLECULAR_WEIGHT>
522.554

> <EXACT_MASS>
522.200215934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00507767679654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2Z)-but-2-enedioic acid); 2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.747541202333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.914622392996208

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
101.5287

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene; bis(maleic acid)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000973

> <NAME>
Azatadine maleate

> <DRUG_DRUGBANK_ID>
DB00719

> <DRUG_NAME>
Azatadine

> <CAS_NUMBER>
3978-86-7

> <UNII>
F3Q391WTX7

$$$$