5284627
  -OEChem-04252409382D

 43 45  0     1  0  0  0  0  0999 V2000
    8.6690    0.9747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -0.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690    0.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    1.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049   -0.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3388    0.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0709    0.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3388    1.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2049    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -0.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    2.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -2.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -2.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149   -2.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -2.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -1.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350    2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  6  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 14 25  1  1  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABAAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgAAAAAGgAQQAAACBSggAICCAAABAAAAAAAADAAAAAAAAAAAAAAAAARAAIAAAAiAAAFAAAGAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>,6<I>S</I>,9<I>R</I>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-6-yl]methyl sulfamate

> <PUBCHEM_IUPAC_NAME>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJADKKWYZYXHBB-XBWDGYHZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
339.09878780

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.09878780

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  23  6
12  24  5
13  18  6
14  25  5

$$$$