11843834
  -OEChem-04252417132D

 52 55  0     0  0  0  0  0  0999 V2000
    6.4808    4.5442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.5442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3733   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1100    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6942   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150    2.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    2.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    3.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    3.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    1.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    4.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    5.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817   -0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630   -0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6982    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -3.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -3.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
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  3  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
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  6  9  2  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
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 20 25  2  0  0  0  0
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 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11843834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHQQAAAAADAjFXgyywJMMEAigAyRiRACCgCAhAjAImCA4ZJgIIOLA0ZGEIAhggADoyAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-3-pyrrolyl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11-13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LDRSOOWGHTVZPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
380.17224814

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25FN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4

> <PUBCHEM_CACTVS_TPSA>
33.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.17224814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
14  19  8
14  20  8
15  17  8
15  18  8
17  21  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  26  8
4  10  8
4  9  8
6  11  8
6  9  8

$$$$