70840256
  -OEChem-04262409462D

 67 70  0     1  0  0  0  0  0999 V2000
    8.9282    4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    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
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    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
  1 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 26  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 59  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  1  0  0  0
 11 14  1  0  0  0  0
 11 17  1  1  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 27  2  0  0  0  0
 18 45  1  0  0  0  0
 19 26  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70840256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07GUIAhglgDIyAcYCwAOgAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-1-[2-[(1-methyl-4-piperidyl)amino]-2-oxo-ethyl]-6-oxo-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S)-4-(3-chloro-1-cyclohexa-2,4-dienyl)-N-(3-chlorophenyl)-1-[2-[(1-methyl-4-piperidinyl)amino]-2-oxoethyl]-6-oxo-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-<I>N</I>-(3-chlorophenyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-6-oxopiperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-6-oxopiperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S)-4-(3-chloranylcyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxidanylidene-ethyl]-6-oxidanylidene-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S)-4-(3-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-6-keto-1-[2-keto-2-[(1-methyl-4-piperidyl)amino]ethyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32Cl2N4O3/c1-31-10-8-20(9-11-31)29-24(33)16-32-15-23(26(35)30-21-7-3-6-19(28)13-21)22(14-25(32)34)17-4-2-5-18(27)12-17/h2-3,5-7,12-13,17,20,22-23H,4,8-11,14-16H2,1H3,(H,29,33)(H,30,35)/t17?,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKPYZVYLHJPKSG-VBMOORDVSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
518.1851463

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
519.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)NC(=O)CN2CC(C(CC2=O)C3CC=CC(=C3)Cl)C(=O)NC4=CC(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)NC(=O)CN2C[C@H]([C@@H](CC2=O)C3CC=CC(=C3)Cl)C(=O)NC4=CC(=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.1851463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  36  5
11  17  5
12  16  3
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$