4821
  Mrv0541 02231217562D          

 18 20  0  0  1  0            999 V2000
    2.3645    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    2.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6197    0.0000 C   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
M  END
> <DATABASE_ID>
DB04821

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

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

> <INCHI_KEY>
XXPANQJNYNUNES-UHFFFAOYSA-N

> <FORMULA>
C16H18N2

> <MOLECULAR_WEIGHT>
238.3275

> <EXACT_MASS>
238.146998586

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9844331687105115

> <JCHEM_AVERAGE_POLARIZABILITY>
27.534788818673725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
1

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04821

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Nomifensine

> <SYNONYMS>
(+-)-nomifensin; (+-)-nomifensine; 2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine; 8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline; D,L-nomifensine; Nomifensin; Nomifensina; Nomifensine; Nomifensinum

> <INTERNATIONAL_BRANDS>
Linamiphen

> <SALTS>
Nomifensine maleate

$$$$