60158797
  -OEChem-05062420002D

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    5.1897   -2.0099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1199    4.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    4.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.4438    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    6.7986    2.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0075    3.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60158797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHgQIQAAADCjl3ga+iJMIBAKqAzT3THDCBAQxkgAY2AG4dIgKYCrA0TGXIAhigADYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-benzyl-5-[[1-(2-ethoxy-2-oxo-ethyl)triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-(2-ethoxy-2-oxoethyl)-4-triazolyl]methyl]-1,1-dioxo-2-(phenylmethyl)-1,2,5-thiadiazepane-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-benzyl-5-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-benzyl-5-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[[1-(2-ethoxy-2-oxidanylidene-ethyl)-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylidene)-2-(phenylmethyl)-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-5-[[1-(2-ethoxy-2-keto-ethyl)triazol-4-yl]methyl]-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O6S/c1-3-31-19(26)15-24-13-17(21-22-24)12-23-9-10-32(28,29)25(18(14-23)20(27)30-2)11-16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FGMKSBWXUGVOCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
465.16820477

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.16820477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  21  8
11  12  8
11  22  8
13  19  3
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  28  8
26  28  8

$$$$