101989
 OpenBabel05082101102D

 50 53  0  0  1  0  0  0  0  0999 V2000
    2.5357   -2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -0.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    1.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786    0.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  6  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  6  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  1  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  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 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17  1  1  0  0  0  0
 17 44  1  1  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101989

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KRVXMNNRSSQZJP-PHFHYRSDSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
274.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
274.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
2  21  6
3  15  5
4  22  5
5  23  6
6  24  6
7  19  5

$$$$
