71960
  -OEChem-05231316442D

 72 75  0     1  0  0  0  0  0999 V2000
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    3.7158   -2.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    2.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -0.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2429   -0.6636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1089   -0.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1089    0.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4668   -0.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3768    0.8364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4588   -1.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2429    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0551   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400   -0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5838   -1.7193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3658    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6414    1.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5925   -0.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9482    0.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996   -0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1261   -2.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243   -2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289    1.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089    2.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    1.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945    0.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -2.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    2.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    0.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    0.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4721    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2164    2.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -2.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
  1 28  1  0  0  0  0
 23  2  1  6  0  0  0
  2 67  1  0  0  0  0
  3 24  2  0  0  0  0
 10  4  1  6  0  0  0
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  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 32  1  6  0  0  0
  8 12  1  0  0  0  0
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  8 20  1  1  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  1  0  0  0
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 10 33  1  0  0  0  0
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 11 19  1  0  0  0  0
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 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  1  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHgAACAAADzzhgAYCAAMABgAIAIAQAAAAAAAAAAAAAAEIAAABEBIAgAAGQAAEAAADAAGY2fOfgAAAAAAAAADQAAaAACSAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NCGLTZSBTFVVAW-KNXRZYMVSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
405.324294

> <PUBCHEM_MOLECULAR_FORMULA>
C25H43NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
405.61382

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1CC2(C(CCC3C2C(CC4(C3CCC4C(=O)C)C)N(C)C)CC1O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)N(C)C)C[C@@H]1O)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.324294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
11  34  6
14  24  5
23  2  6
10  4  6
5  30  6
6  31  5
7  32  6
8  20  5
9  21  5

$$$$