65886
  -OEChem-05072415382D

 45 48  0     1  0  0  0  0  0999 V2000
    8.6500    2.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    1.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.0706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    1.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -2.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  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 16  1  0  0  0  0
 10 17  1  1  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAHgAQAAAADwyBgAACAABAAACIAqRSQAAAAAAgAAAICAGAAEgIABIAAQAAAAAAgAAIgYMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8<I>H</I>-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S)-4-azanyl-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAKHYLIFCYPHQW-KZQROQTASA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
297.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
297.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)C=CC4=C(C(=O)C=CC34C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C(C(=O)C=C[C@]34C)N

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.172878976

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  5
4  23  6
5  14  5
6  24  5
7  25  6

$$$$