60160136
  -OEChem-05102418322D

 59 61  0     1  0  0  0  0  0999 V2000
    7.7069   -0.6849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    5.2778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   -1.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2215   -0.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416   -2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -1.1188    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1078    1.0718    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1591   -2.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -3.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -3.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088   -0.6849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7313    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5417    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7418   -2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4123    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -3.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394   -1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2899    0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1179    0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    1.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    1.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -2.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451    1.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856    2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -1.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -2.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -2.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    5.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -0.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630    0.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -4.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -3.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -4.8763    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
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  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
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 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
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 29 53  1  0  0  0  0
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 31 56  1  0  0  0  0
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 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160136

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26FN5O6S/c1-15(27)32-9-7-25-12-18(22-23-25)13-26-19(20(28)31-2)14-24(8-10-33(26,29)30)11-16-3-5-17(21)6-4-16/h3-6,12,19H,7-11,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FTZZQWACAMQATI-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)CN2C(CN(CCS2(=O)=O)CC3=CC=C(C=C3)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCN1C=C(N=N1)CN2C(CN(CCS2(=O)=O)CC3=CC=C(C=C3)F)C(=O)OC

> <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  21  8
14  20  3
21  23  8
22  24  8
22  25  8
24  27  8
25  28  8
27  30  8
28  30  8

$$$$