42700645
  -OEChem-05032418262D

 73 77  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
42700645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHwQQQAAADCjB3hQ/wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPLAkZGUIAholgLIyCcYicCOgAAAgAACAAAAAAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]-2-methyl-N-phenyl-piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(1H-indol-3-yl)-1-oxo-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-2-methyl-N-phenyl-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(1<I>H</I>-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]-2-methyl-<I>N</I>-phenylpiperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]-2-methyl-N-phenyl-piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(1H-indol-3-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]-2-methyl-N-phenyl-piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H30F3N5O4S/c1-20-19-37(14-15-38(20)29(40)35-23-9-3-2-4-10-23)28(39)27(16-21-18-34-26-13-6-5-12-25(21)26)36-43(41,42)24-11-7-8-22(17-24)30(31,32)33/h2-13,17-18,20,27,34,36H,14-16,19H2,1H3,(H,35,40)

> <PUBCHEM_IUPAC_INCHIKEY>
OCBMXFPXBWZLGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
613.19706011

> <PUBCHEM_MOLECULAR_FORMULA>
C30H30F3N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
613.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C(=O)NC2=CC=CC=C2)C(=O)C(CC3=CNC4=CC=CC=C43)NS(=O)(=O)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CCN1C(=O)NC2=CC=CC=C2)C(=O)C(CC3=CNC4=CC=CC=C43)NS(=O)(=O)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
613.19706011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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  25  8
13  26  8
14  20  3
18  21  3
23  24  8
23  25  8
24  26  8
24  28  8
26  29  8
27  31  8
27  33  8
28  32  8
29  34  8
30  36  8
30  37  8
31  35  8
32  34  8
33  38  8
35  39  8
36  41  8
37  42  8
38  39  8
41  43  8
42  43  8

$$$$