Mrv1718010261720132D          

 55 57  0  0  0  0            999 V2000
   -2.4209    3.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    4.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    5.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    4.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    3.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    5.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    6.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    6.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    4.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    1.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    0.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    3.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    3.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    3.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    3.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    5.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    4.9209    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  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 15 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01809

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])(N(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H]

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

> <INCHI_KEY>
LOCYZRRMXVRONA-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8449518262272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.239677100655051

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.449792125197435

> <JCHEM_PKA_STRONGEST_BASIC>
9.778363860963378

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
107.19659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01809

> <NAME>
N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol

$$$$