Mrv1902 03111915432D          

 26 27  0  0  0  0            999 V2000
   -1.0996    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    2.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002854

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
GEOCVSMCLVIOEV-BTJKTKAUSA-N

> <FORMULA>
C20H22N2O4

> <MOLECULAR_WEIGHT>
354.406

> <EXACT_MASS>
354.157957196

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
27.534788818673725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.6243819343333334

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.799953491144532

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
77.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002854

> <NAME>
Nomifensine maleate

> <DRUG_DRUGBANK_ID>
DB04821

> <DRUG_NAME>
Nomifensine

> <CAS_NUMBER>
32795-47-4

> <UNII>
76S8CUH5MR

$$$$