Mrv1652306031609272D          

 26 28  0  0  1  0            999 V2000
   -4.2764    8.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    7.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    6.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    7.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    4.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    5.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    7.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.8822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    4.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0606    3.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    5.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    5.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    5.9215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    3.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  1  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  6  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 15  3  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045575

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)CN(CC[C@@]1(C#N)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3/t17-,20-/m0/s1

> <INCHI_KEY>
XFZXKHZEHPBOOY-PXNSSMCTSA-N

> <FORMULA>
C20H22N2O2S

> <MOLECULAR_WEIGHT>
354.47

> <EXACT_MASS>
354.14019913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.355078944684564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-methyl-1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.725900719000001

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
61.17

> <JCHEM_REFRACTIVITY>
99.47929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-methyl-1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+-)-TRANS-3-METHYL-1-[(4-METHYLPHENYL)SULFONYL]-4-PHENYLPIPERIDINE-4-CARBONITRILE

> <CAS>
25858-24-6

$$$$