53240132
  -OEChem-05082414172D

 72 75  0     1  0  0  0  0  0999 V2000
    5.5146   -0.6814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1137    1.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53240132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWJAAAAwAAAABYAAAAAB8AAAHgQIQAAADSzl3ga+hJMIBEKqA7131HDCDAQ1sgAY2AG+fMgOZjLE9TuXOSjkxhHYqYeYkQIOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-pent-1-enylphenyl)methyl]-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]-1,1-bis(oxidanylidene)-2-[(4-pent-1-enylphenyl)methyl]-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-pent-1-enylbenzyl)-1,2,5-thiadiazepan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35N5O4S/c1-4-5-6-8-22-10-12-23(13-11-22)17-32-26(21(2)3)27(33)30(14-16-37(32,34)35)18-24-19-31(29-28-24)20-25-9-7-15-36-25/h6-13,15,19,21,26H,4-5,14,16-18,20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HUIYJWCSDDKPCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
525.24097579

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
525.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC1=CC=C(C=C1)CN2C(C(=O)N(CCS2(=O)=O)CC3=CN(N=N3)CC4=CC=CO4)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC=CC1=CC=C(C=C1)CN2C(C(=O)N(CCS2(=O)=O)CC3=CN(N=N3)CC4=CC=CO4)C(C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.24097579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
20  22  8
20  23  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
29  31  1
30  33  8
33  35  8
35  36  8
5  30  8
5  36  8
8  10  8
8  21  8
9  10  8
9  24  8

$$$$