5870
  -OEChem-12090815052D

 42 45  0     1  0  0  0  0  0999 V2000
    9.1857    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.0785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.0785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -0.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896    0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  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 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
3.6

> <PUBCHEM_EXACT_MASS>
270.16198

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.36608

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.16198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
18

> <PUBCHEM_SUBSTANCE_ID>
7847135

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D00067

> <PUBCHEM_SUBSTANCE_COMMENT>
Estrogen
CAS: 53-16-7
DrugBank: DB00655
LigandBox: D00067
Same as: C00468
ATC code: G03CA07 G03CC04
Component of Metharmon-F (TN)

> <PUBCHEM_SUBSTANCE_SYNONYM>
53-16-7
D00067
Estrone
Estrone (JAN/USP/INN)
Estrone (TN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
53-16-7

> <PUBCHEM_XREF_EXT_ID>
D00067

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr+D00067

> <PUBCHEM_CID_ASSOCIATIONS>
5870  1

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

$$$$