Mrv1718010261720132D          

 48 50  0  0  0  0            999 V2000
    4.5940   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -3.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -4.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077   -4.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -4.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836   -3.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -3.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -3.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5345   -4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -6.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -6.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195   -5.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922   -5.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01811

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C1=C([H])C([H])=C([H])C([H])=C1[H])C1([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3

> <INCHI_KEY>
JVKNBCGVGGFZLV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2

> <MOLECULAR_WEIGHT>
294.442

> <EXACT_MASS>
294.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14454812711677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.2464438520000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.299083867979805

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
95.17240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(ethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01811

> <NAME>
Desethylaprindine

$$$$