9568628
  -OEChem-05082416112D

 53 56  0     1  0  0  0  0  0999 V2000
    9.4342    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0632   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7415    0.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -0.8783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3251    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5516    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5545   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4059    1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    1.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  3  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAAD0yBgAACAAAQAgDgGyBiAAgAAAAgAAAACAAwABgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_NAME>
(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISHXLNHNDMZNMC-VTKCIJPMSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
327.219829168

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34

> <PUBCHEM_CACTVS_TPSA>
52.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.219829168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
8  1  5
12  34  5
4  15  5
5  25  6
6  26  5
7  27  6

$$$$