10319503
  -OEChem-03022015443D

 63 66  0     0  0  0  0  0  0999 V2000
    2.9383   -1.4479   -2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.6400    0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.2283   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.2413   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.7329    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.1130   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.4854    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.2954   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.6663    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.4639    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    1.4269    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -0.4309   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -2.7603   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.8520    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    0.6700   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.1876   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -4.0514    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -3.1431    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.6291   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    1.2632    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.5132   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.2428    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.5453   -2.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    3.7742    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    2.4085    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045   -0.7381   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501    1.6226   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.6640    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3601   -0.8834   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056    1.4771    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1105    0.2241    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.7679    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    0.7550    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.8940   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.7867   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -0.5052    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.2240    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -1.3349   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.1111   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.5313    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    1.1954    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.6724   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.0382    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -0.0522   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    1.6628   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    0.1618   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    1.2257   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -4.9086   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -3.2927    3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    2.7161   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    0.2877    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -5.2481    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828   -0.0665   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.5393   -3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -1.5889   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    4.7516   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454    2.3225    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -1.6078   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    2.6020   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    4.5556    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310   -1.8590   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0899    2.3393    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1658    0.1109    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
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 31 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09168

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3

> <INCHI_KEY>
BXCJXJLHYMWMQU-UHFFFAOYSA-N

> <FORMULA>
C28H32N2O

> <MOLECULAR_WEIGHT>
412.577

> <EXACT_MASS>
412.251463658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9912003345535175

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33219584060138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[4-phenyl-1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.463740379333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.051695251163133

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
127.98470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
1

$$$$