1429
  Mrv0541 02231215292D          

 24 26  0  0  1  0            999 V2000
    5.1662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01429

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2/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

> <INCHI_KEY>
NZLBHDRPUJLHCE-UHFFFAOYSA-N

> <FORMULA>
C22H30N2

> <MOLECULAR_WEIGHT>
322.487

> <EXACT_MASS>
322.24089897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000520076486191

> <JCHEM_AVERAGE_POLARIZABILITY>
40.021818128516614

> <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

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.986299744

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938192563040205

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.21570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aprindine

> <SYNONYMS>
Aprindina; Aprindine; Aprindinum

> <INTERNATIONAL_BRANDS>
Aspenon; Fibocil

> <SALTS>
Aprindine hydrochloride

$$$$