72075
  -OEChem-10061700233D

 45 47  0     1  0  0  0  0  0999 V2000
    3.6360   -1.4728    0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    0.1996   -0.8507 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0642   -0.7944   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -0.2927   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.0918    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -1.2534   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.0276    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.1669   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    1.4800   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -2.3532    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.7164   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.5121   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    1.7448    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -2.0800   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    0.1463   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    3.7882   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    3.0209    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    4.0427    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -2.5899    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -0.3636    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -1.7317    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.7315   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.6851   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -0.1708   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.5409    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.1796    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -2.2032   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.8176   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1599    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -3.0155    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.9032   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    0.7010   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -1.9165    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -3.3454    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -2.4773    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    2.3338   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.9627    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -2.7587   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2128   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    4.5844   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    3.2191    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    5.0365    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -3.6551    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    0.3043    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -2.1287    1.4868 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 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
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 10 35  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 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3

> <INCHI_KEY>
VZSXTYKGYWISGQ-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.415

> <EXACT_MASS>
280.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15131424966427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-1-methyl-N-phenylpiperidin-4-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8325689190000007

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76024365713573

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.5503

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bamipine

> <JCHEM_VEBER_RULE>
1

$$$$