Mrv1572003301602472D          

 29 31  0  0  0  0            999 V2000
   -1.6075   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -1.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
 10  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001787

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CN1CCN2C(C1)C1=CC=CN1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3.C4H4O4/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
JJTOHZLQMBVMPF-BTJKTKAUSA-N

> <FORMULA>
C20H23N3O4

> <MOLECULAR_WEIGHT>
369.421

> <EXACT_MASS>
369.168856233

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85038596298066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 17-methyl-6,14,17-triazatetracyclo[12.4.0.0²,⁶.0⁸,¹³]octadeca-2,4,8,10,12-pentaene

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.6874380443333328

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.9192533862776795

> <JCHEM_POLAR_SURFACE_AREA>
11.41

> <JCHEM_REFRACTIVITY>
78.9071

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aptazapine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001787

> <NAME>
Aptazapine maleate

> <DRUG_DRUGBANK_ID>
DB09305

> <DRUG_NAME>
Aptazapine

> <CAS_NUMBER>
71576-41-5

> <UNII>
7X768418RT

$$$$