31707
  -OEChem-10051722053D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.1426   -0.1178   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.9710   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    0.5341   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2314   -0.6452   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.4747    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.7085   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    1.2807    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.5408   -2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.7506   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    3.0453   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.9691    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    2.2074    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.7854    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    3.9722    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    3.5551    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.5215   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -2.3082    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -1.3705   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -3.1574    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -2.6885    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   -2.0337    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.4735   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.0310    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.3771   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    0.4622    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.3214   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.7452   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.4190   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -1.6701   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -0.7400   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    3.3711   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    1.9159    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.7954    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    0.1210    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    5.0233    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    4.2861    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.4855   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.7064    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -1.9529   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -1.0086   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -4.1832    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -2.0925    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -1.1679    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -2.9340    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -3.3501    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 39  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
  3  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFAIJBZEDDOCAN-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]N(C)CCCC1(C)CN(C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3

> <INCHI_KEY>
YFAIJBZEDDOCAN-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.415

> <EXACT_MASS>
280.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.96926761282789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[3-(3-methyl-1-phenyl-2,3-dihydro-1H-indol-3-yl)propyl]amine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.1978671499999995

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.543253159644873

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
89.18300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daledalin

> <JCHEM_VEBER_RULE>
1

$$$$