155213672
  -OEChem-04242409482D

 72 76  0     0  0  0  0  0  0999 V2000
    5.1350   -2.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -6.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
155213672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/sYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHwQYQAAADAjB3gw8gZPAAALqGzV3UHDCBBQkkgAYmJk4dMgIYDKA1RGEIQhghgCIyYcYiMCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-1-triazolyl]sulfonyl]-N-prop-2-ynylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-<I>N</I>-prop-2-ynylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,2,3-triazol-1-yl]sulfonyl]-N-prop-2-ynyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]triazol-1-yl]sulfonyl-N-propargyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H29F2N5O3S/c1-2-18-35-32(40)26-7-13-30(14-8-26)43(41,42)39-22-29(36-37-39)17-21-38-19-15-25(16-20-38)31(23-3-9-27(33)10-4-23)24-5-11-28(34)12-6-24/h1,3-14,22H,15-21H2,(H,35,40)

> <PUBCHEM_IUPAC_INCHIKEY>
JYIFBRGQXMYSFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
601.19591730

> <PUBCHEM_MOLECULAR_FORMULA>
C32H29F2N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
601.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=C(N=N2)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNC(=O)C1=CC=C(C=C1)S(=O)(=O)N2C=C(N=N2)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
601.19591730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
20  24  8
20  26  8
21  25  8
21  27  8
22  23  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  32  8
31  33  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
8  10  8
8  23  8
9  10  8
9  22  8

$$$$
