Mrv1718010091816282D          

 18 20  0  0  0  0            999 V2000
   -0.7146   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03575

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N/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

> <INCHI_KEY>
JTJMJGYZQZDUJJ-UHFFFAOYSA-N

> <FORMULA>
C17H25N

> <MOLECULAR_WEIGHT>
243.3871

> <EXACT_MASS>
243.198699805

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.660107042425345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.488047959999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557791023087809

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phencyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03575

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03307

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Phencyclidine

> <SYNONYMS>
1-(1-Phenylcyclohexyl)piperidine; Fenciclidina; PCP; Phencyclidine; Phencyclidinum

> <INTERNATIONAL_BRANDS>
Sernyl

> <SALTS>
Phencyclidine hydrochloride

$$$$