58650023
  -OEChem-05072411282D

 94 96  0     1  0  0  0  0  0999 V2000
    4.5981   -5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 35  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
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 17  6  1  6  0  0  0
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 21  7  1  1  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 30  1  0  0  0  0
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  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 53  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 62  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 34  2  0  0  0  0
 26 70  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 31  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 91  1  0  0  0  0
 40 42  1  0  0  0  0
 40 92  1  0  0  0  0
 41 42  2  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58650023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIAiVSUACCAAAhBwAIiIGIZsgIYDLBk7HUIAhglgDIyYcYCAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[[(E,1S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-isopropyl-3-methyl-4-oxo-but-2-enyl]-methyl-carbamoyl]-2-methyl-propyl]-1-isopropyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)-1-piperazinyl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-yl-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(<I>E</I>,3<I>S</I>)-6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxidanylidene-hex-4-en-3-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]-1-propan-2-yl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(E,1S)-4-[4-(2-chlorophenyl)piperazino]-1-isopropyl-4-keto-3-methyl-but-2-enyl]-methyl-carbamoyl]-2-methyl-propyl]-1-isopropyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H52ClN5O3/c1-22(2)29(21-25(7)32(41)38-19-17-37(18-20-38)27-14-10-9-13-26(27)34)36(8)33(42)30(23(3)4)35-31(40)28-15-11-12-16-39(28)24(5)6/h9-10,13-14,21-24,28-30H,11-12,15-20H2,1-8H3,(H,35,40)/b25-21+/t28?,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKSXVOIVNJOLOJ-OSGJMAJYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
601.3758682

> <PUBCHEM_MOLECULAR_FORMULA>
C33H52ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
602.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C=C(C)C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N(C)C(=O)C(C(C)C)NC(=O)C3CCCCN3C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](/C=C(\C)/C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N(C)C(=O)[C@H](C(C)C)NC(=O)C3CCCCN3C(C)C

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
601.3758682

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  16  3
36  38  8
36  39  8
38  40  8
39  41  8
40  42  8
41  42  8
17  6  6
21  7  5

$$$$