Mrv1718010261720132D          

 55 57  0  0  0  0            999 V2000
   -1.1810   -0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -2.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -3.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -3.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -2.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -1.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -0.1767    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 38 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01810

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O/c1-3-23(4-2)14-7-15-24(20-10-12-22(25)13-11-20)21-16-18-8-5-6-9-19(18)17-21/h5-6,8-13,21,25H,3-4,7,14-17H2,1-2H3

> <INCHI_KEY>
NDSJVPYEVPNZKX-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87298857628788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(diethylamino)propyl](2,3-dihydro-1H-inden-2-yl)amino}phenol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.239313156120855

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45401119157331

> <JCHEM_PKA_STRONGEST_BASIC>
9.778656881797003

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
107.19660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-(diethylamino)propyl](2,3-dihydro-1H-inden-2-yl)amino}phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01810

> <NAME>
p-Hydroxyphenylaprindine

$$$$