Mrv0541 02231215332D          

 17 19  0  0  0  0            999 V2000
    4.0753    0.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01549

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2

> <INCHI_KEY>
FYOWWXMGDATDQY-UHFFFAOYSA-N

> <FORMULA>
C16H23N

> <MOLECULAR_WEIGHT>
229.3605

> <EXACT_MASS>
229.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997992354422806

> <JCHEM_AVERAGE_POLARIZABILITY>
27.688058555668523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.043479294999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.697225753912711

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
73.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01549

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Rolicyclidine

> <SYNONYMS>
1-(1-phenylcyclohexyl)pyrrolidine; PCPy; Roliciclidina; Rolicyclidine; Rolicyclidinum

$$$$