26895
  -OEChem-04252412112D

 39 39  0     1  0  0  0  0  0999 V2000
    4.0000   -2.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    3.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    3.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADwLBGCQyAIMAAACQBiBCAAACAAAgBQAIiAAIAogIoCKBkxCEIAAggAAIiA8QgMAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methyl-butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21ClN2/c1-12(2)15(11-17,9-10-18(3)4)13-5-7-14(16)8-6-13/h5-8,12H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDQFGXLOZMECLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
264.1393264

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
264.79

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.1393264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
16  18  8
17  18  8
4  6  3
7  12  8
7  13  8

$$$$