5284555
  -OEChem-04252403372D

 62 65  0     1  0  0  0  0  0999 V2000
    1.4022    1.1692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    4.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    9.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6594    3.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9273    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7934    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    3.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056    4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    9.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911    8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    9.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    4.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    2.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501    3.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   10.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    9.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    9.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   10.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    7.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    8.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    8.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    7.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   10.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  4 52  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  1  0  0  0  0
  7 61  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  1  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAYAAAAA8YMEAAAAAAGDBAAAAHgAQCAAADwTBmAQyBoLAAICIAqBSADACAAAgIAAIiIEOCIgIZjKAERKQMAAk0BGIiAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
piperazine;sulfuric acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
piperazine;sulfuric acid [(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZEQBCVBILBTEP-ZFINNJDLSA-N

> <PUBCHEM_EXACT_MASS>
436.20319330

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.20319330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  5
11  32  5
12  33  6
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  31  6

$$$$