62307
  -OEChem-10051719373D

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    1.7710   -1.0291   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6446    1.4681   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.3336    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -2.1510    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    0.0382    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    0.9454   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.8586    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -1.9086    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    1.2436    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106   -1.1618    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.2010   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    2.1141    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7135    1.2492    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -1.1563    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7853    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    0.0492    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.9138   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.2666   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.1442   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.3872    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.1286    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3836   -0.5916   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.0198   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4628    0.4901   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.3345    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -1.3451    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051   -1.3945   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -2.8724    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3

> <INCHI_KEY>
OKTLVZBUKMRPLL-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O

> <MOLECULAR_WEIGHT>
336.4705

> <EXACT_MASS>
336.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9902119200559723

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96700808519955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.5315377259999994

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.00503063384305

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.27440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$