88890
  -OEChem-05281912083D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.7354   -1.3374    0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.5343   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.5796    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.9644    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.5064   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -0.3536    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.8409   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.7555   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -0.3475    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.1815   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.2335    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.1949   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.0461    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.5987    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -0.6066    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    1.9293   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    0.6883    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    2.1364   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -0.0690   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837    1.6760    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    1.3026   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -2.2084    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.1984    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -1.7521    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -3.4074   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -2.8389   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -0.0211    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.5368    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.0357   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -2.5942   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.1073   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.4969   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.2861   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.4119    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.2109    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    1.4089   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -0.8020    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.2566    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -1.6762    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    2.6984   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    0.4915    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    3.2042   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -0.7183   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    2.2479    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.7211   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CC1=CC=CC=C1)N1CCC(CC1)NC1=CC=CC=C1

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

> <INCHI_KEY>
ZCMDXDQUYIWEKB-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.415

> <EXACT_MASS>
280.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16647950097163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-1-(2-phenylethyl)piperidin-4-amine

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.4859643926666655

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.159625152465294

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
91.07050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
1

$$$$