Mrv1652306031606022D          

 20 22  0  0  0  0            999 V2000
    5.9406    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  3  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042642

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CC(C1CCNC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2

> <INCHI_KEY>
AQQVYYRHEMSRRM-UHFFFAOYSA-N

> <FORMULA>
C18H18N2

> <MOLECULAR_WEIGHT>
262.356

> <EXACT_MASS>
262.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.52733972219056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1267761136666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.147635916161404

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
91.71160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

> <CAS>
103887-39-4

$$$$