Mrv1572004221605312D          

 25 26  0  0  0  0            999 V2000
   -4.1262    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    0.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000917

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2.ClH/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22;/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3;1H

> <INCHI_KEY>
KIPFVRHNAAZJOD-UHFFFAOYSA-N

> <FORMULA>
C22H31ClN2

> <MOLECULAR_WEIGHT>
358.95

> <EXACT_MASS>
358.2175767

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87321450542414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(diethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine hydrochloride

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.986299744

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938192563040205

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.21569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aprindine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000917

> <NAME>
Aprindine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01429

> <DRUG_NAME>
Aprindine

> <CAS_NUMBER>
33237-74-0

> <UNII>
PB5EKT7Q2V

$$$$