10006229
  -OEChem-05052409592D

 75 78  0     1  0  0  0  0  0999 V2000
    8.9887    3.9376    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.9027    4.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    4.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4103    1.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9939    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9672    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.1806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350    3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6135    3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242    4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6540   -2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 35  1  0  0  0  0
 27  4  1  6  0  0  0
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 28  5  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10006229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
959

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MQBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABAAAAGwQQSAAADxSk0AqyAYAAAgqAAiBCAEBCAAAgCBAIiBgAAIgINCKgERCAYAAlwAAomAeA4MQPgAAAAAAAAAAAAAAQACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-3-[(4-fluorophenyl)sulfonimidoyl]-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,5<I>Z</I>)-5-[(2<I>E</I>)-2-[(1<I>R</I>,3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-1-[(2<I>R</I>)-4-[(4-fluorophenyl)sulfonimidoyl]butan-2-yl]-7<I>a</I>-methyl-2,3,3<I>a</I>,5,6,7-hexahydro-1<I>H</I>-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-3-[(4-fluorophenyl)sulfonimidoyl]-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40FNO3S/c1-19(14-16-35(31,34)25-10-8-23(30)9-11-25)26-12-13-27-21(5-4-15-29(26,27)3)6-7-22-17-24(32)18-28(33)20(22)2/h6-11,19,24,26-28,31-33H,2,4-5,12-18H2,1,3H3/b21-6+,22-7-/t19-,24-,26-,27+,28+,29-,35?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOUHECPSBGHDOI-TZXVHSDESA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
501.27129347

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40FNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
501.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCS(=N)(=O)C1=CC=C(C=C1)F)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCS(=N)(=O)C1=CC=C(C=C1)F)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.27129347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
1  21  3
13  19  6
24  30  8
24  31  8
30  33  8
31  34  8
33  35  8
34  35  8
27  4  6
28  5  5
7  15  5
8  36  6
9  37  6

$$$$