223997
  -OEChem-09190815282D

 46 49  0     1  0  0  0  0  0999 V2000
    4.7950    1.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -0.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -0.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
223997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMJiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
0.7

> <PUBCHEM_EXACT_MASS>
300.172545

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.39206

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
30

> <PUBCHEM_SUBSTANCE_ID>
7672

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05285

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 382-45-6
LipidBank: SST0128
3DMET: B01833
Is a reactant or product of enzyme EC 1.1.1.146

> <PUBCHEM_SUBSTANCE_SYNONYM>
382-45-6
Adrenosterone
C05285

> <PUBCHEM_GENERIC_REGISTRY_NAME>
382-45-6

> <PUBCHEM_XREF_EXT_ID>
C05285

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05285

> <PUBCHEM_CID_ASSOCIATIONS>
223997  1

> <PUBCHEM_BONDANNOTATIONS>
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$