20801129
  -OEChem-05122421502D

 63 67  0     0  0  0  0  0  0999 V2000
    2.0000   -3.3298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -3.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8421    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1110   -3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5015   -3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1238   -4.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321    0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9498    0.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    3.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1521    5.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20801129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHwYUAAAADC7B3jQyxfPcEAitA6VyVgCDgKAnLzBo2Lm+btoIZvrh17OUMYhm1hnoyce8iYCegAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-4-(trifluoromethyl)indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-(1-propan-2-yl-4-piperidinyl)-4-(trifluoromethyl)-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-<I>N</I>-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-4-(trifluoromethyl)indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26ClF3N4O2S/c1-15(2)33-10-8-16(9-11-33)31-25(35)21-13-18-19(26(28,29)30)4-3-5-20(18)34(21)14-17-12-22(36-32-17)23-6-7-24(27)37-23/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
SVJYWBCZJYRMOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
550.1417094

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26ClF3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
551.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.1417094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  21  8
10  22  8
11  28  8
2  34  8
2  37  8
21  24  8
22  23  8
22  27  8
23  24  8
23  26  8
26  29  8
27  30  8
28  32  8
29  30  8
32  33  8
34  35  8
35  36  8
36  37  8
7  11  8
7  33  8

$$$$