71531364
  -OEChem-05092419132D

 80 81  0     1  0  0  0  0  0999 V2000
    6.5991    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   12.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   12.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   13.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   11.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.6200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1972    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4651    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341    5.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072    6.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    6.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   11.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   13.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   12.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 38  1  0  0  0  0
  4 79  1  0  0  0  0
  5 39  1  0  0  0  0
  5 80  1  0  0  0  0
  6 38  2  0  0  0  0
  7 39  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 54  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  6  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 67  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  2  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 77  1  0  0  0  0
 37 39  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71531364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQCAAADYrBkCQyyIPAAgCIACXSWACCAAAhBwAIiIGIZsgIZDrB07HUMAhglgDI2YcYAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]methyl]-N-isopentyl-piperidine-3-carboxamide;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]methyl]-N-(3-methylbutyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;(3<I>S</I>,5<I>R</I>)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-<I>N</I>-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R)-5-[[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]methyl]-N-isoamyl-nipecotamide;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H37ClN4O2.C4H4O4/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25;5-3(6)1-2-4(7)8/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGLXMLLTFZQTQK-TVKQSPFFSA-N

> <PUBCHEM_EXACT_MASS>
564.2714627

> <PUBCHEM_MOLECULAR_FORMULA>
C28H41ClN4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
565.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.2714627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  6
16  24  6
25  27  8
25  28  8
27  31  8
28  32  8
31  33  8
32  33  8

$$$$