PC-Compounds ::= {
{
id {
id cid 53495083
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
element {
cl,
cl,
cl,
s,
s,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34
},
aid2 {
30,
31,
32,
26,
27,
26,
18,
19,
18,
20,
25,
14,
15,
18,
12,
16,
17,
20,
43,
24,
25,
26,
16,
35,
36,
17,
37,
38,
39,
40,
41,
42,
21,
22,
23,
24,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
27,
28,
29,
55,
30,
31,
32,
33,
34,
34,
56,
57
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 27,
ltop 4,
lbottom 25,
right 28,
rtop 29,
rbottom 55,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 118736, 10, -4 },
{ 120546, 10, -4 },
{ 76698, 10, -4 },
{ 39595, 10, -4 },
{ 104723, 10, -4 },
{ 84833, 10, -4 },
{ 74888, 10, -4 },
{ 56808, 10, -4 },
{ 100656, 10, -4 },
{ 98845, 10, -4 },
{ 9071, 10, -3 },
{ 889, 10, -2 },
{ 114668, 10, -4 },
{ 128681, 10, -4 },
{ 7082, 10, -3 },
{ 138626, 10, -4 },
{ 127636, 10, -4 },
{ 129726, 10, -4 },
{ 60875, 10, -4 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 100223, 10, -4 },
{ 106672, 10, -4 },
{ 104418, 10, -4 },
{ 97136, 10, -4 },
{ 85138, 10, -4 },
{ 92419, 10, -4 },
{ 89333, 10, -4 },
{ 82884, 10, -4 },
{ 71243, 10, -4 },
{ 139274, 10, -4 },
{ 144792, 10, -4 },
{ 137978, 10, -4 },
{ 133802, 10, -4 },
{ 126988, 10, -4 },
{ 12147, 10, -3 },
{ 12356, 10, -3 },
{ 130374, 10, -4 },
{ 135892, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -25324, 10, -4 },
{ -25324, 10, -4 },
{ -45324, 10, -4 },
{ -14391, 10, -4 },
{ -8005, 10, -4 },
{ 34333, 10, -4 },
{ 17108, 10, -4 },
{ 3791, 10, -4 },
{ 6313, 10, -4 },
{ 24153, 10, -4 },
{ 22062, 10, -4 },
{ 21017, 10, -4 },
{ 1701, 10, -4 },
{ 15017, 10, -4 },
{ 32243, 10, -4 },
{ 13972, 10, -4 },
{ 31197, 10, -4 },
{ 25198, 10, -4 },
{ 35379, 10, -4 },
{ 11881, 10, -4 },
{ 36424, 10, -4 },
{ 45324, 10, -4 },
{ 25433, 10, -4 },
{ 10836, 10, -4 },
{ -379, 10, -4 },
{ -696, 10, -3 },
{ -10324, 10, -4 },
{ -15324, 10, -4 },
{ -25324, 10, -4 },
{ -30324, 10, -4 },
{ -30324, 10, -4 },
{ -40324, 10, -4 },
{ -40324, 10, -4 },
{ -45324, 10, -4 },
{ 8832, 10, -4 },
{ 13517, 10, -4 },
{ 34961, 10, -4 },
{ 38203, 10, -4 },
{ 11254, 10, -4 },
{ 8012, 10, -4 },
{ 37382, 10, -4 },
{ 32697, 10, -4 },
{ 26033, 10, -4 },
{ 30258, 10, -4 },
{ 37072, 10, -4 },
{ 4259, 10, -3 },
{ 45972, 10, -4 },
{ 5149, 10, -3 },
{ 44676, 10, -4 },
{ 24785, 10, -4 },
{ 19267, 10, -4 },
{ 26082, 10, -4 },
{ 17021, 10, -4 },
{ 12336, 10, -4 },
{ -12224, 10, -4 },
{ -43424, 10, -4 },
{ -51524, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
29,
29,
30,
31,
32,
33
},
aid2 {
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 861, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB8006600000000000000000000000001600000003C40
00000000000000010000001E06180000000C46C1D8243208836204088C02215218008200006005
181AAA408802C80860228112309820002096008889870080000E00001020008100040000204001
020008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
4-[[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-
yl]acetyl]amino]piperazine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlor
ophenyl)methylidene]-3-thiazolidinyl]ethyl]amino]-1-piperazinecarboxylic acid
tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methyliden
e]-1,3-thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-
thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]me
thylidene]-1,3-thiazolidin-3-yl]ethanoylamino]piperazine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)
thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23Cl3N4O4S2/c1-21(2,3)32-19(31)26-6-8-27(9-7-
26)25-16(29)11-28-18(30)15(34-20(28)33)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H
,6-9,11H2,1-3H3,(H,25,29)/b15-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YZZBBUPYSAWYOU-GDNBJRDFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.022631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23Cl3N4O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)
Cl)Cl)SC2=S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3C
l)Cl)Cl)/SC2=S"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.022631"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}