PC-Compounds ::= {
{
id {
id cid 54579793
},
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
},
element {
cl,
cl,
cl,
s,
s,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
33
},
aid2 {
29,
30,
31,
25,
26,
25,
18,
19,
17,
18,
24,
13,
14,
17,
15,
16,
18,
20,
24,
25,
15,
34,
35,
16,
36,
37,
38,
39,
40,
41,
20,
21,
22,
23,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
26,
27,
28,
53,
29,
30,
31,
32,
33,
33,
54,
55
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 26,
ltop 4,
lbottom 24,
right 27,
rtop 28,
rbottom 53,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 97035, 10, -4 },
{ 76698, 10, -4 },
{ 81212, 10, -4 },
{ 39595, 10, -4 },
{ 74888, 10, -4 },
{ 83022, 10, -4 },
{ 56808, 10, -4 },
{ 84833, 10, -4 },
{ 6901, 10, -3 },
{ 889, 10, -2 },
{ 73077, 10, -4 },
{ 7082, 10, -3 },
{ 8709, 10, -3 },
{ 101102, 10, -4 },
{ 60875, 10, -4 },
{ 10517, 10, -3 },
{ 110238, 10, -4 },
{ 91967, 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 },
{ 844, 10, -2 },
{ 90848, 10, -4 },
{ 6387, 10, -3 },
{ 64703, 10, -4 },
{ 9404, 10, -3 },
{ 93207, 10, -4 },
{ 7351, 10, -3 },
{ 67061, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 110834, 10, -4 },
{ 107691, 10, -4 },
{ 99506, 10, -4 },
{ 107716, 10, -4 },
{ 115902, 10, -4 },
{ 112759, 10, -4 },
{ 94488, 10, -4 },
{ 86303, 10, -4 },
{ 89445, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -36532, 10, -4 },
{ -36532, 10, -4 },
{ -56532, 10, -4 },
{ -25599, 10, -4 },
{ -19213, 10, -4 },
{ 38261, 10, -4 },
{ -7417, 10, -4 },
{ 45306, 10, -4 },
{ -4895, 10, -4 },
{ 9809, 10, -4 },
{ 2808, 10, -3 },
{ -9507, 10, -4 },
{ 10854, 10, -4 },
{ 17899, 10, -4 },
{ 1999, 10, -3 },
{ 27035, 10, -4 },
{ 674, 10, -4 },
{ 37215, 10, -4 },
{ 47396, 10, -4 },
{ -372, 10, -4 },
{ 56532, 10, -4 },
{ 43329, 10, -4 },
{ 51464, 10, -4 },
{ -11586, 10, -4 },
{ -18168, 10, -4 },
{ -21532, 10, -4 },
{ -26532, 10, -4 },
{ -36532, 10, -4 },
{ -41532, 10, -4 },
{ -41532, 10, -4 },
{ -51532, 10, -4 },
{ -51532, 10, -4 },
{ -56532, 10, -4 },
{ 4669, 10, -4 },
{ 9354, 10, -4 },
{ 21366, 10, -4 },
{ 13439, 10, -4 },
{ 16523, 10, -4 },
{ 2445, 10, -3 },
{ 3322, 10, -3 },
{ 28534, 10, -4 },
{ 5813, 10, -4 },
{ 1128, 10, -4 },
{ 5401, 10, -3 },
{ 62196, 10, -4 },
{ 59053, 10, -4 },
{ 37665, 10, -4 },
{ 40807, 10, -4 },
{ 48993, 10, -4 },
{ 57127, 10, -4 },
{ 53985, 10, -4 },
{ 458, 10, -2 },
{ -23432, 10, -4 },
{ -54632, 10, -4 },
{ -62732, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
29,
30,
31,
32
},
aid2 {
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 843, 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 6
},
{
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 0
},
{
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 5
},
{
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 '00000371E07B38006600000000000000000000000001600000003C40
00000000000000010000001E06000000000C46C1D8243208830004088C02215218008200006005
18088A408802C80860228112309820002086008889870080000E00001020008100040000204001
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-y
l]acetyl]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-trichloro
phenyl)methylidene]-3-thiazolidinyl]ethyl]-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)methylidene
]-1,3-thiazolidin-3-yl]acetyl]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-t
hiazolidin-3-yl]acetyl]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]ethanoyl]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)t
hiazolidin-3-yl]acetyl]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/C21H22Cl3N3O4S2/c1-21(2,3)31-19(30)26-8-6-25(7-9-
26)16(28)11-27-18(29)15(33-20(27)32)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H,6-
9,11H2,1-3H3/b15-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DJLPNGJQYFJTID-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "549.011732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22Cl3N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.9"
},
{
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)C(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)C
l)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)C(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl
)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 { 128, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "549.011732"
}
},
count {
heavy-atom 33,
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
}
}
}