443944
  -OEChem-05191010092D

 54 55  0     1  0  0  0  0  0999 V2000
    6.3301   -1.5600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
  5 41  1  0  0  0  0
 17  6  1  1  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  2  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 15 12  1  1  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  6  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAwAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgAwCAAADDzzmAcCyIPABgCIAgVQUACCAAAlAAAAiIEIRMgbMDLA1NGHYQhnlgDfyQf8+AeOAAAAQAQAAAAAAACACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]benzamide

> <PUBCHEM_NIST_INCHI>
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
BAQCROVBDNBEEB-UBYUBLNFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
788.854094

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22I3N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
789.09599

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
788.854094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
15  12  5
18  20  6
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
16  5  6
17  6  5
19  7  3

$$$$

