154720189
  -OEChem-04242409492D

 80 84  0     1  0  0  0  0  0999 V2000
    4.5981    7.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1962    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    6.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038    5.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    6.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711    7.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    7.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3176   -5.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -6.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 37  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 29  1  0  0  0  0
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  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  2  0  0  0  0
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 25 29  1  0  0  0  0
 25 61  1  0  0  0  0
 26 30  2  0  0  0  0
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 27 30  1  0  0  0  0
 27 63  1  0  0  0  0
 28 35  2  0  0  0  0
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 29 36  2  0  0  0  0
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 31 33  1  0  0  0  0
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 31 67  1  0  0  0  0
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 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 41  3  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154720189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAEAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAADSvBmEQwwIMAAADIGiVSUAiCAAAlAgAIiAEIZMhIYDLA1ZHUIQhghgDIyYcciMCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-benzyl-1-[3-(4-pent-4-ynoylpiperazin-1-yl)benzoyl]-4-piperidyl]-2-chloro-N-cyclopropyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-cyclopropyl-N-[1-[oxo-[3-[4-(1-oxopent-4-ynyl)-1-piperazinyl]phenyl]methyl]-3-(phenylmethyl)-4-piperidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-benzyl-1-[3-(4-pent-4-ynoylpiperazin-1-yl)benzoyl]piperidin-4-yl]-2-chloro-<I>N</I>-cyclopropylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-benzyl-1-[3-(4-pent-4-ynoylpiperazin-1-yl)benzoyl]piperidin-4-yl]-2-chloro-N-cyclopropylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-cyclopropyl-N-[1-[3-(4-pent-4-ynoylpiperazin-1-yl)phenyl]carbonyl-3-(phenylmethyl)piperidin-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-benzyl-1-[3-(4-pent-4-ynoylpiperazino)benzoyl]-4-piperidyl]-2-chloro-N-cyclopropyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H39ClN4O3/c1-2-3-12-31(39)36-19-17-35(18-20-36)29-11-7-10-26(22-29)33(41)37-16-15-30(38(28-13-14-28)32(40)23-34)27(24-37)21-25-8-5-4-6-9-25/h1,4-11,22,27-28,30H,3,12-21,23-24H2

> <PUBCHEM_IUPAC_INCHIKEY>
UDLORELTOGMQDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
574.2710688

> <PUBCHEM_MOLECULAR_FORMULA>
C33H39ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
575.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC(=O)N1CCN(CC1)C2=CC=CC(=C2)C(=O)N3CCC(C(C3)CC4=CC=CC=C4)N(C5CC5)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC(=O)N1CCN(CC1)C2=CC=CC(=C2)C(=O)N3CCC(C(C3)CC4=CC=CC=C4)N(C5CC5)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.2710688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  17  3
19  23  8
19  24  8
22  25  8
22  28  8
23  26  8
24  27  8
25  29  8
26  30  8
27  30  8
28  35  8
29  36  8
35  36  8
10  5  3

$$$$
