5714549
  -OEChem-04262404082D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981    0.8809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.8809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.8809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    3.8809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688   -2.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    3.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    3.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -4.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841   -4.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -5.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741   -5.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5714549

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEix/AAAHwQACAAADAyF3hCwh9IIFki4B6RyRAKi2CBlKDAImDF2TNgNpnLktZuGeSjkwBHL+Y+Y7OSOgAAAAAAIAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-2-(benzofuran-2-yl)-2-hydroxy-vinyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(Z)-2-(2-benzofuranyl)-2-hydroxyethenyl]thio]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-2-(1-benzofuran-2-yl)-2-hydroxyethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-2-(1-benzofuran-2-yl)-2-oxidanyl-ethenyl]sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(Z)-2-(benzofuran-2-yl)-2-hydroxy-vinyl]thio]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15F3N2O2S/c22-21(23,24)19-13-6-2-3-7-15(13)26-20(14(19)10-25)29-11-16(27)18-9-12-5-1-4-8-17(12)28-18/h1,4-5,8-9,11,27H,2-3,6-7H2/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
ABCAWUXSEMWROP-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
416.08063339

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(C(=N2)SC=C(C3=CC4=CC=CC=C4O3)O)C#N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(C(=N2)S/C=C(/C3=CC4=CC=CC=C4O3)\O)C#N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.08063339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  14  8
12  15  8
15  16  8
16  17  8
21  23  8
21  25  8
21  26  8
22  25  8
23  27  8
26  28  8
27  29  8
28  29  8
5  22  8
5  23  8
7  14  8
7  17  8

$$$$