67953235
  -OEChem-04262413062D

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    2.0000    5.0855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    1.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -5.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    2.4090    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    3.1360   -4.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -5.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    4.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -1.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -1.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    0.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6594   -2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    2.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171    2.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    3.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    2.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -4.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -5.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -5.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    3.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    5.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
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 22 49  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67953235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcYAQAKAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1-acetyl-4-piperidyl)methyl]-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(1-acetyl-4-piperidinyl)methyl]-1-(4-chlorophenyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(1-acetylpiperidin-4-yl)methyl]-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(1-acetylpiperidin-4-yl)methyl]-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-(4-chlorophenyl)-N-[(1-ethanoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1-acetyl-4-piperidyl)methyl]-1-(4-chlorophenyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26ClN3O2/c1-14(24)22-11-8-15(9-12-22)13-21-19(25)18-3-2-10-23(18)17-6-4-16(20)5-7-17/h4-7,15,18H,2-3,8-13H2,1H3,(H,21,25)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGLVGCWYKCMMJV-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
363.1713548

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC(CC1)CNC(=O)C2CCCN2C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.1713548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18  20  8
18  21  8
20  23  8
21  24  8
23  25  8
24  25  8
8  17  5

$$$$