222786
  -OEChem-12020913562D

 54 57  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6610    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -1.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
222786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAAD0SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQOKyvCvgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone

> <PUBCHEM_NIST_INCHI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
360.193674

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.44402

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.193674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
45

> <PUBCHEM_SUBSTANCE_ID>
12209743

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC04083557

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://boschesci.com?C6395">Bosche Scientific C6395</A>
<a target=_blank href="mailto:screen@ibscreen.chg.ru?SUBJECT=price and availability of Bio-0664">IBScreen Drugs Bio-0664</A>
<a target=_blank href="mailto:sales@ispharm.com?SUBJECT=price and availability of I06-0136">IS Chem. Tech Building Blocks I06-0136</A>
<a target=_blank href="mailto:sales@ispharm.com?SUBJECT=price and availability of I06-0136">IS Chemical Technology I06-0136</A>
<a target=_blank href="mailto:torresch@interlog.com?SUBJECT=price and availability of C696500">Toronto Research Chemicals C696500</A>
<a target=_blank href="mailto:sales@spectrumchemical.com?SUBJECT=price and availability of 01701028">spectrum 01701028</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
ZINC04083557

> <PUBCHEM_XREF_EXT_ID>
ZINC04083557

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=4083557

> <PUBCHEM_CID_ASSOCIATIONS>
222786  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  21  5
6  27  6
7  17  5
8  28  5
9  29  6

$$$$