5352624
  -OEChem-05122423142D

 41 43  0     0  0  0  0  0  0999 V2000
    3.1836    3.4109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -3.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -3.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    2.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    3.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -4.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    4.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    4.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MQBAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAEABQAAAGwQACAAADACA2AiyCYAAAgiIAiDSCAACAAAgCBAIiBkAAIgIIDKgERCAYAAkwAAIiAeIyLCOkAAAAAAQAAAgAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylene]inden-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3Z)-6-fluoro-2-methyl-3-[[4-(methylthio)phenyl]methylidene]-1-indenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>Z</I>)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3Z)-6-fluoro-2-methyl-3-[4-(methylthio)benzylidene]inden-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <PUBCHEM_IUPAC_INCHIKEY>
LFWHFZJPXXOYNR-MFOYZWKCSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
340.09332912

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17FO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.09332912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  15  8
12  16  8
15  16  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  11  8
6  8  8
8  12  8

$$$$