46902992
  -OEChem-04252406452D

 62 66  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
46902992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWJAAAA8QAAABYAAAAAB/AAAHgQIQAAADCzl3ga+hJMIFEKqA7131HDCjCQ1siAY2CG+fNgOZnLE9buXOSjkxhHY6YeYkcIOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-(4-pyridyl)phenyl]methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-methyl-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_NAME>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-methyl-1,1-bis(oxidanylidene)-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[1-(2-furfuryl)triazol-4-yl]methyl]-1,1-diketo-3-methyl-2-[4-(4-pyridyl)benzyl]-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N6O4S/c1-19-25(32)29(16-23-17-30(28-27-23)18-24-3-2-13-35-24)12-14-36(33,34)31(19)15-20-4-6-21(7-5-20)22-8-10-26-11-9-22/h2-11,13,17,19H,12,14-16,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VPBLIAWWZSZYAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
506.17362451

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=NC=C3)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=NC=C3)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.17362451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  33  8
11  34  8
12  17  3
19  21  8
19  22  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
28  30  8
28  31  8
29  32  8
30  33  8
31  34  8
32  35  8
35  36  8
5  29  8
5  36  8
8  10  8
8  23  8
9  10  8
9  20  8

$$$$