71462969
  -OEChem-05072407112D

 67 69  0     1  0  0  0  0  0999 V2000
    5.5981    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
  3 20  2  0  0  0  0
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  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
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  6 45  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
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  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
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  9 19  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71462969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADYrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAcYAwAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazine-1-carbonyl]-N-isopentyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-oxomethyl]-N-(3-methylbutyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-<I>N</I>-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carbonyl]-N-(3-methylbutyl)piperidine-3-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazine-1-carbonyl]-N-isoamyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35ClN4O3/c1-16(2)9-10-27-22(31)17-11-18(13-26-12-17)23(32)29-14-21(30)28(15-24(29,3)4)20-8-6-5-7-19(20)25/h5-8,16-18,26H,9-15H2,1-4H3,(H,27,31)/t17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLJHWBFWYCTFNJ-ZWKOTPCHSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
462.2397687

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
463.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNC(=O)C1CC(CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)C(=O)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.2397687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  5
12  21  5
22  25  8
22  26  8
25  28  8
26  29  8
28  32  8
29  32  8

$$$$