Mrv0541 08221314522D          

 19 20  0  0  0  0            999 V2000
    1.6429    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000824

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N.ClH/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11H,2-3,6-9,12-15H2;1H

> <INCHI_KEY>
BUAJNGPDPGKBGV-UHFFFAOYSA-N

> <FORMULA>
C17H26ClN

> <MOLECULAR_WEIGHT>
279.848

> <EXACT_MASS>
279.175377544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997232492739186

> <JCHEM_AVERAGE_POLARIZABILITY>
29.81517578567739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)piperidine hydrochloride

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.488047959999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557791023087809

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.6465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000824

> <NAME>
Phencyclidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB03575

> <DRUG_NAME>
Phencyclidine

> <CAS_NUMBER>
956-90-1

> <UNII>
V1JZQ7GDTX

$$$$