60158813
  -OEChem-05072416062D

 54 56  0     1  0  0  0  0  0999 V2000
    2.5843    5.8403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -2.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -3.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -3.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -3.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -4.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -3.3403    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6493   -1.1497    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2399    1.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    2.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -2.9065    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2728   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -4.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448   -3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    4.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -0.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -0.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -4.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -4.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -4.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    1.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -6.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582   -4.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -4.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    3.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    4.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  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 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHgYIQAAADCrF3ia+iJMIBAKqAzT3THDCBAQxlwAY2AG4dogKYCrB0zGVIAhigADYiAcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24ClN5O4S/c1-3-8-25-18(19(26)29-2)14-23(9-10-30(25,27)28)12-17-13-24(22-21-17)11-15-4-6-16(20)7-5-15/h3-7,13,18H,1,8-12,14H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KJMMXTCAEOGDHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
453.1237531

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.9

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.1237531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  19  8
12  18  3
19  21  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  11  8
9  21  8

$$$$