5757
  -OEChem-10210915392D

 44 47  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeAwPAPoAABAAAQAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
272.17763

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.38196

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
57288708

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
57773

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox GEOGSE: National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiment Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_geogse.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit GEO Series Microarray Experiment Accession ID GSE9098 <a href="http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9098"target=_blank>Display GEO Series Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
(17beta)-estra-1(10),2,4-triene-3,17-diol
17E
17beta-Estradiol
50-28-2

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-28-2

> <PUBCHEM_XREF_EXT_ID>
57773

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_geogse.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9098

> <PUBCHEM_CID_ASSOCIATIONS>
5757  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  13  5
4  21  6
5  22  5
6  23  6

$$$$