67358122
  -OEChem-05052413422D

 37 38  0     1  0  0  0  0  0999 V2000
    3.8968   -3.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9604    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6079    0.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4216    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0878    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3968    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    0.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    3.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    4.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    3.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    3.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    3.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67358122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAIAAAAADYrBGCQyAIMAAACQBiBCAAACAAAgBQAIiAAIAogIoCKBkxGEIAAggACIiA8QgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1-tert-butyl-4-(4-chlorophenyl)-3-pyrrolidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>tert</I>-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClN2/c1-15(2,3)18-9-12(8-17)14(10-18)11-4-6-13(16)7-5-11/h4-7,12,14H,9-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IJSAEFJWKUQZIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
262.1236763

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.1236763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  16  8
15  17  8
16  18  8
17  18  8
4  9  3
6  13  3
9  14  8
9  15  8

$$$$