44601713
  -OEChem-04252405422D

 52 55  0     0  0  0  0  0  0999 V2000
    6.1634   -5.2453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -6.7453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -5.2453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724   -0.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    1.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    4.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    3.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200    3.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    5.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -3.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1634   -4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689    6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    3.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    5.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    4.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -0.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -2.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -2.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    7.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    6.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -4.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -4.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    7.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -6.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  2  0  0  0  0
  9 33  3  0  0  0  0
 10 12  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 37  1  0  0  0  0
 17 28  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 24 30  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  2  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44601713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB9AAAHwQYAAAADAyB3hCz9ZLIBEi6B6dydACyDCMlKhAdmDk2bNiMpnLk/duGvSj83RPI6aeYyPCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]-2-furyl]-N-(5-methyl-2-phenyl-pyrazol-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furanyl]-N-(5-methyl-2-phenyl-3-pyrazolyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-<I>N</I>-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-[5-[4-[bis(fluoranyl)methylsulfanyl]phenyl]furan-2-yl]-2-cyano-N-(5-methyl-2-phenyl-pyrazol-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furyl]-N-(5-methyl-2-phenyl-pyrazol-3-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18F2N4O2S/c1-16-13-23(31(30-16)19-5-3-2-4-6-19)29-24(32)18(15-28)14-20-9-12-22(33-20)17-7-10-21(11-8-17)34-25(26)27/h2-14,25H,1H3,(H,29,32)/b18-14-

> <PUBCHEM_IUPAC_INCHIKEY>
BUGBPHJTKKXXNZ-JXAWBTAJSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
476.11185333

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18F2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC=C(C=C3)SC(F)F)C#N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1)NC(=O)/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)SC(F)F)/C#N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.11185333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
11  16  8
11  17  8
12  13  8
14  20  8
15  23  8
15  24  8
16  27  8
17  28  8
18  22  8
20  22  8
23  29  8
24  30  8
27  32  8
28  32  8
29  31  8
30  31  8
4  14  8
4  18  8
6  10  8
6  8  8
8  13  8

$$$$