Mrv1902 03181922332D          

 31 33  0  0  0  0            999 V2000
   -4.1249   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3471    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676   -0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    1.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    1.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    2.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002863

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.O=C1CC2=C3O[C@@H](CNCC4=CC=CC=C4)COC3=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1

> <INCHI_KEY>
GELJVTSEGKGLDF-QDSMGTAFSA-N

> <FORMULA>
C22H22N2O7

> <MOLECULAR_WEIGHT>
426.425

> <EXACT_MASS>
426.142701056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
33.110959997575904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; (2S)-2-[(benzylamino)methyl]-2H,3H,7H,8H,9H-[1,4]dioxino[2,3-e]indol-8-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0050194846666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.122477358316797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.390038656754319

> <JCHEM_PKA_STRONGEST_BASIC>
8.687825663672813

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
87.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplindore

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002863

> <NAME>
Aplindore fumarate

> <DRUG_DRUGBANK_ID>
DB06620

> <DRUG_NAME>
Aplindore

> <CAS_NUMBER>
189681-71-8

> <UNII>
P13TV5A758

$$$$