60158808
  -OEChem-05112421032D

 59 61  0     1  0  0  0  0  0999 V2000
    5.1897   -2.0099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -5.4438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -2.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044   -2.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244   -3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5907   -0.2531    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7986    2.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    2.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    3.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -2.0099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2142   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222   -2.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -4.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -3.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -5.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -3.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -6.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403   -1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    2.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    5.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    5.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    6.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    5.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    4.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 31  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
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 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
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 23 46  1  0  0  0  0
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 28 51  1  0  0  0  0
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 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
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 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHwQIQAAADCjl3g6+iJMIBAKqAzT3THDCBAQxkgAY2AG4dIgKYCrA0TGXIAhigADYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26FN5O6S/c1-3-32-19(27)14-25-12-17(22-23-25)11-24-8-9-33(29,30)26(18(13-24)20(28)31-2)10-15-4-6-16(21)7-5-15/h4-7,12,18H,3,8-11,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MUFOGIBUMFNVRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
483.15878290

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26FN5O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
483.5

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.15878290

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  13  8
11  22  8
12  13  8
12  25  8
14  20  3
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  29  8
27  29  8

$$$$