60158807
  -OEChem-05102410412D

 60 63  0     1  0  0  0  0  0999 V2000
    4.5631   -2.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    6.0903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -2.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -3.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778   -2.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979   -4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0903    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641   -0.8997    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5547    1.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    2.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -2.6565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5876   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2268   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    4.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    4.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   -1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -1.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    0.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    2.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7311    4.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    5.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 35  1  0  0  0  0
  6 19  1  0  0  0  0
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  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 21  1  0  0  0  0
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 14 37  1  0  0  0  0
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 17 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60158807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAAB0AAAHwQIQAAADCjF3g6+iJMIBAKqAzT3THDCBAQxkgAY2AG4dIgKYCrA0TGVIAhigADYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25F2N5O4S/c1-34-23(31)22-16-28(10-11-35(32,33)30(22)13-18-4-8-20(25)9-5-18)14-21-15-29(27-26-21)12-17-2-6-19(24)7-3-17/h2-9,15,22H,10-14,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LYKHREHYBDQKPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
505.15953179

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F2N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
505.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.15953179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  22  8
11  12  8
11  21  8
13  19  3
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  29  8
26  29  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$