46903104
  -OEChem-05092417062D

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M  END
> <PUBCHEM_COMPOUND_CID>
46903104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwYAAABYAAAAAB9AAAHgQIQAAADSzl3ga+hJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9TuXOSjkxhHYqYeYkcIOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H35N5O4S/c1-22(2)17-29-30(36)33(19-27-20-34(32-31-27)21-28-5-4-15-39-28)14-16-40(37,38)35(29)18-24-8-12-26(13-9-24)25-10-6-23(3)7-11-25/h4-13,15,20,22,29H,14,16-19,21H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KCFSFPVOCYNPHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
561.24097579

> <PUBCHEM_MOLECULAR_FORMULA>
C30H35N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
561.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N=N4)CC5=CC=CO5)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N=N4)CC5=CC=CO5)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.24097579

> <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>
11  12  3
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
29  32  8
29  33  8
31  37  8
32  34  8
33  35  8
34  36  8
35  36  8
37  38  8
38  40  8
5  31  8
5  40  8
8  10  8
8  22  8
9  10  8
9  25  8

$$$$