60158812
  -OEChem-04262416302D

 54 56  0     1  0  0  0  0  0999 V2000
    4.2483   -2.4145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -2.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -3.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -2.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -4.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -2.8484    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6493   -0.6577    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2399    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    2.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -2.4145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2728   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -3.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -4.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -1.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -0.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -4.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -3.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -4.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    2.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -5.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -5.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582   -3.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -3.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -2.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    3.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    4.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    5.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    5.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHgQIQAAADCjF3ga+iJMIBAKqAzT3THDCBAQxkgAY2AG4dIgKYCrA0TGVIAhigADYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-allyl-5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1,1-dioxo-5-[[1-(phenylmethyl)-4-triazolyl]methyl]-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1,1-bis(oxidanylidene)-5-[[1-(phenylmethyl)-1,2,3-triazol-4-yl]methyl]-2-prop-2-enyl-1,2,5-thiadiazepane-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-5-[(1-benzyltriazol-4-yl)methyl]-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N5O4S/c1-3-9-24-18(19(25)28-2)15-22(10-11-29(24,26)27)13-17-14-23(21-20-17)12-16-7-5-4-6-8-16/h3-8,14,18H,1,9-13,15H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UVYAQTWXVVIFRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
419.16272547

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CN(CCS(=O)(=O)N1CC=C)CC2=CN(N=N2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CN(CCS(=O)(=O)N1CC=C)CC2=CN(N=N2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.16272547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  3
18  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  10  8
8  20  8
9  10  8
9  18  8

$$$$