9804302
  -OEChem-10101305032D

 58 61  0     1  0  0  0  0  0999 V2000
   10.6323    2.9237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    2.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261    3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385    1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108    3.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -3.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    1.4622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3969    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5309   -0.0378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6649    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3432    1.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5309    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268    0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    0.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294    2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324    2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -0.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    2.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    0.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   -1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561   -0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    3.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    1.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -2.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034    3.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249    2.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
 16  3  1  1  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 29  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  6  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  1  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  6  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9804302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAQQAAADxSgmAIyBoAABACAAiBCADACCAAgIAAAiAAGiIgNJiKEMRqAMCIkwBEKqAeAwPAPoAABAAAQQADAAAYAACCAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQSNIXKAKUZPSI-SSTWWWIQSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
460.133793

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.56482

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2OS(=O)(=O)N)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)N)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.133793

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  22  5
13  31  6
14  32  5
15  33  6
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
16  3  5

$$$$