Mrv0541 08221314152D          

 35 37  0  0  0  0            999 V2000
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   -1.9276   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -4.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -3.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0956    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4421    3.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
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  9  4  1  0  0  0  0
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 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000809

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H

> <INCHI_KEY>
SHTAFWKOISOCBI-UHFFFAOYSA-N

> <FORMULA>
C30H33ClN2O2

> <MOLECULAR_WEIGHT>
489.048

> <EXACT_MASS>
488.223056017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9690432388530652

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50785993025025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.884015037999999

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.49558763946689

> <JCHEM_POLAR_SURFACE_AREA>
53.33

> <JCHEM_REFRACTIVITY>
146.76189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000809

> <NAME>
Diphenoxylate hydrochloride

> <DRUG_DRUGBANK_ID>
DB01081

> <DRUG_NAME>
Diphenoxylate

> <CAS_NUMBER>
3810-80-8

> <UNII>
W24OD7YW48

$$$$