68122
  -OEChem-10061700233D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.5103    0.1193   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -0.2043    0.3435 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.7055   -0.4405    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.5695   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212    0.4429   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    1.7627   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.3354    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    0.2499   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    0.6901    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -1.4666    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.4171    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.4012    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -1.8033   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    0.8576    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    2.6394    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -3.6575    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -3.0595   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -3.9866   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    1.5322    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    3.3140   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.7603   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -0.3589    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594   -1.4910    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    2.1198   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    1.9455    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152    0.5829    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -0.0006   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    1.9584   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2380   -1.4308    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.0304   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0879    1.4167    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.1675    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582   -1.0906   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -0.0970    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    3.0822    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -4.3803    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -3.3150   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -4.9647   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    1.1014    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    4.2705   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    3.2857   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 11  1  0  0  0  0
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  9 35  1  0  0  0  0
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 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCCC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2

> <INCHI_KEY>
MXHODDGKGSGCDI-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.415

> <EXACT_MASS>
280.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75832756836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.230204781

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.268358939552924

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.65930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histapyrrodine

> <JCHEM_VEBER_RULE>
1

$$$$