46903087
  -OEChem-04252406062D

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M  END
> <PUBCHEM_COMPOUND_CID>
46903087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAAAB9AAAHgQIQAAADSzl3ga+hpMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9TuXOSjkxhHYqYeY0fIO4AAAAAAAAADAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33N5O5S/c1-21(2)28-29(35)32(18-25-19-33(31-30-25)20-27-5-4-15-39-27)14-16-40(36,37)34(28)17-22-6-8-23(9-7-22)24-10-12-26(38-3)13-11-24/h4-13,15,19,21,28H,14,16-18,20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFECNEWDFAPWDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
563.22024034

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
563.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=C(C=C3)OC)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=C(C=C3)OC)CC4=CN(N=N4)CC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.22024034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  11  8
10  25  8
12  13  3
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
30  32  8
30  33  8
31  36  8
32  34  8
33  35  8
34  37  8
35  37  8
36  38  8
38  39  8
5  31  8
5  39  8
9  11  8
9  22  8

$$$$