Mrv1652309241720072D          

 19 20  0  0  0  0            999 V2000
   -0.4908    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 10  2  0  0  0  0
 14  4  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13305

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC(C1=CC=CC=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3

> <INCHI_KEY>
CINROOONPHQHPO-UHFFFAOYSA-N

> <FORMULA>
C18H23N

> <MOLECULAR_WEIGHT>
253.389

> <EXACT_MASS>
253.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.244185347825358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(4-methylphenyl)-3-phenylpropyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.582116911333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.646124322851849

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.64150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pragman

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tolpropamine

> <SYNONYMS>
Tolpropamina; Tolpropamine; Tolpropaminum

$$$$