60158809
  -OEChem-04252408002D

 59 61  0     1  0  0  0  0  0999 V2000
    5.1897   -2.1645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -5.5984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -3.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044   -2.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244   -3.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.5984    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5907   -0.4077    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1813    2.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    2.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    2.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -2.1645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2142   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -3.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -4.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -3.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -5.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -4.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -5.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    4.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222   -2.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728   -1.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -4.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -3.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -5.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -3.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -6.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665   -1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403   -1.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    3.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    4.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    5.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    5.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    4.7054    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 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  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 32  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  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  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
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 24  2  0  0  0  0
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 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
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 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 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>
60158809

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

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

> <PUBCHEM_IUPAC_NAME>
methyl 5-[[1-(2-acetyloxyethyl)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-acetyloxyethyl)-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-acetoxyethyl)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/c1-15(27)32-9-7-25-13-18(22-23-25)12-24-8-10-33(29,30)26(19(14-24)20(28)31-2)11-16-3-5-17(21)6-4-16/h3-6,13,19H,7-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJJBKBJBLJTQDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
483.15878290

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26FN5O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
483.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCCN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCN1C=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  23  8
12  13  8
12  22  8
14  20  3
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  30  8
27  30  8

$$$$