60160193
  -OEChem-05082414482D

 80 84  0     1  0  0  0  0  0999 V2000
    9.6291    3.7490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    7.1559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.4238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801    4.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -6.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -7.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    1.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.7490    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1291   -0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    2.2101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9381    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    5.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -4.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5310   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -8.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    3.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537    3.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057    0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6057   -0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8704    5.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -2.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    5.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    5.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    8.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    8.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   -4.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -4.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    8.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -6.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -5.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9531   -8.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5731   -7.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
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 12 24  1  0  0  0  0
 13 22  1  0  0  0  0
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 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
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 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
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 45 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uYBAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB0AAAHwQIQAAADCzl3ha+jpMIBAKqAzT3THDCDAQ1sgAY2AE+/MgPZjLE9RuXMSpkwBHaqYfa7LzOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxybenzoic acid 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]-4-triazolyl]methyl]-1,2-thiazolidin-4-yl]-1-piperazinyl]ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[1,1-bis(oxidanylidene)-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3-triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dimethoxybenzoic acid 2-[4-[1,1-diketo-2-[[1-[2-(trifluoromethyl)benzyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazino]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H35F3N6O6S/c1-42-26-8-7-21(15-27(26)43-2)28(39)44-14-13-35-9-11-36(12-10-35)24-19-38(45(40,41)20-24)18-23-17-37(34-33-23)16-22-5-3-4-6-25(22)29(30,31)32/h3-8,15,17,24H,9-14,16,18-20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XEZIWBOGFXQFTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
652.22908852

> <PUBCHEM_MOLECULAR_FORMULA>
C29H35F3N6O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
652.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN(N=N4)CC5=CC=CC=C5C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN(N=N4)CC5=CC=CC=C5C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.22908852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
17  11  3
14  16  8
14  26  8
15  16  8
15  28  8
26  28  8
31  32  8
31  34  8
32  35  8
33  38  8
33  39  8
34  37  8
35  40  8
37  40  8
38  41  8
39  42  8
41  43  8
42  43  8

$$$$