69918557
  -OEChem-06191308492D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0622    4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8441    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9272    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
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  4 20  2  0  0  0  0
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 22  8  1  1  0  0  0
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 13 41  1  0  0  0  0
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 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 22 26  1  0  0  0  0
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 25 30  1  0  0  0  0
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 26 29  2  0  0  0  0
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 27 60  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 66  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
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 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69918557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
847

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAAABAAAAHwIQAAAADarBkCQywIPAAACIAiVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAccAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(1R)-1-(4-fluoro-1-cyclohexa-1,5-dienyl)propyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(1R)-1-(4-fluoranylcyclohexa-1,5-dien-1-yl)propyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36ClFN4O2/c1-4-23(18-9-11-20(29)12-10-18)31-26(35)19-13-21(15-30-14-19)33-16-25(34)32(17-27(33,2)3)24-8-6-5-7-22(24)28/h5-11,19-21,23,30H,4,12-17H2,1-3H3,(H,31,35)/t19-,20?,21+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYBUQVCKZUESLP-ZNKCKFTLSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
502.251082

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
503.051743

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CCC(C=C1)F)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C1=CCC(C=C1)F)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.251082

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
34  2  3
21  23  8
21  24  8
23  27  8
24  28  8
27  32  8
28  32  8
9  5  5
22  8  5

$$$$