59665700
  -OEChem-04242415582D

 31 32  0     1  0  0  0  0  0999 V2000
    2.8660   -3.3080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.3944    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0614   -1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6456    0.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8366    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    1.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    3.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    3.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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  8  1  1  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59665700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAIAAAAADQLBGCQyAIMAAACQBiBCAAACAAAgBQAIiAAIAogIoCKBkxCEIAAggACIiA8QgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-4-[(4-chlorophenyl)methyl]-1-methyl-3-pyrrolidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-4-(4-chlorobenzyl)-1-methyl-pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15ClN2/c1-16-8-11(12(7-15)9-16)6-10-2-4-13(14)5-3-10/h2-5,11-12H,6,8-9H2,1H3/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQRVLWAKPRAPJZ-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
234.0923762

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C(C1)C#N)CC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@@H]([C@H](C1)C#N)CC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.0923762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
4  8  5
5  11  6

$$$$