46903123
  -OEChem-05052410542D

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M  END
> <PUBCHEM_COMPOUND_CID>
46903123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAAAB9AAAHgQIQAAADCzl3ga+xJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9buXOSjkxhHY6YeYkcIOwAAAQAAAAACAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32N6O4S/c1-21-28(35)32(18-25-19-33(30-29-25)20-27-8-5-14-38-27)13-15-39(36,37)34(21)17-22-9-11-23(12-10-22)24-6-4-7-26(16-24)31(2)3/h4-12,14,16,19,21H,13,15,17-18,20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FFYDBYYUGXFLAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
548.22057470

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
548.7

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.22057470

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
12  17  3
19  21  8
19  22  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
27  29  8
27  30  8
29  32  8
30  33  8
31  35  8
32  34  8
33  34  8
35  36  8
36  39  8
5  31  8
5  39  8
8  10  8
8  23  8
9  10  8
9  20  8

$$$$