PC-Compounds ::= {
{
id {
id cid 53362002
},
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
},
element {
cl,
cl,
s,
s,
f,
f,
f,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
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,
18,
18,
18,
19,
20,
20,
21,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
31
},
aid2 {
27,
30,
22,
23,
23,
29,
29,
29,
19,
21,
16,
17,
18,
12,
14,
15,
19,
43,
20,
21,
23,
16,
32,
33,
17,
34,
35,
36,
37,
38,
39,
40,
41,
42,
20,
44,
45,
22,
24,
25,
46,
26,
27,
28,
29,
30,
31,
47,
31,
48
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 3,
lbottom 21,
right 24,
rtop 25,
rbottom 46,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63776, 10, -4 },
{ 80413, 10, -4 },
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 85358, 10, -4 },
{ 48255, 10, -4 },
{ 113383, 10, -4 },
{ 93493, 10, -4 },
{ 83548, 10, -4 },
{ 65468, 10, -4 },
{ 9756, 10, -3 },
{ 99371, 10, -4 },
{ 107506, 10, -4 },
{ 109316, 10, -4 },
{ 123329, 10, -4 },
{ 7948, 10, -3 },
{ 69535, 10, -4 },
{ 55686, 10, -4 },
{ 54641, 10, -4 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97993, 10, -4 },
{ 91544, 10, -4 },
{ 93798, 10, -4 },
{ 10108, 10, -3 },
{ 113078, 10, -4 },
{ 105797, 10, -4 },
{ 108884, 10, -4 },
{ 115332, 10, -4 },
{ 123977, 10, -4 },
{ 129495, 10, -4 },
{ 122681, 10, -4 },
{ 79904, 10, -4 },
{ 69968, 10, -4 },
{ 63519, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ -18783, 10, -4 },
{ -38783, 10, -4 },
{ -7851, 10, -4 },
{ -1464, 10, -4 },
{ -27444, 10, -4 },
{ -13783, 10, -4 },
{ -10123, 10, -4 },
{ 10332, 10, -4 },
{ 12853, 10, -4 },
{ 30693, 10, -4 },
{ 28602, 10, -4 },
{ 27557, 10, -4 },
{ 8241, 10, -4 },
{ 37738, 10, -4 },
{ 20512, 10, -4 },
{ 38783, 10, -4 },
{ 21558, 10, -4 },
{ 31738, 10, -4 },
{ 18422, 10, -4 },
{ 17376, 10, -4 },
{ 6162, 10, -4 },
{ -3783, 10, -4 },
{ -419, 10, -4 },
{ -8783, 10, -4 },
{ -18783, 10, -4 },
{ -23783, 10, -4 },
{ -23783, 10, -4 },
{ -33783, 10, -4 },
{ -18783, 10, -4 },
{ -33783, 10, -4 },
{ -38783, 10, -4 },
{ 43923, 10, -4 },
{ 39238, 10, -4 },
{ 17794, 10, -4 },
{ 14552, 10, -4 },
{ 41501, 10, -4 },
{ 44743, 10, -4 },
{ 15373, 10, -4 },
{ 20058, 10, -4 },
{ 25572, 10, -4 },
{ 32386, 10, -4 },
{ 37904, 10, -4 },
{ 32573, 10, -4 },
{ 23561, 10, -4 },
{ 18876, 10, -4 },
{ -5683, 10, -4 },
{ -36883, 10, -4 },
{ -44983, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
26,
27,
28,
30
},
aid2 {
26,
27,
28,
30,
31,
31
}
}
}
}
}
},
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 { 763, 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 9
},
{
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 4
},
{
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 '00000371E07BB1806600000000000000000000000001600000003C40
00000000000000010000001F06180000000C02C1D8343200836200088C02215210008200006005
181AAA408802C80860228112309020002096008889870080800E84000020001100040800004000
220008000000000000'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 "2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyle
ne]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide"
},
{
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 "2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyli
dene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazinyl)acetami
de"
},
{
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 "2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]
methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpip
erazin-1-yl)acetamide"
},
{
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 "2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyli
dene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)ac
etamide"
},
{
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 "2-[(5Z)-5-[[2,3-bis(chloranyl)-6-(trifluoromethyl)phenyl]m
ethylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylp
iperazin-1-yl)ethanamide"
},
{
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 "2-[(5Z)-5-[2,3-dichloro-6-(trifluoromethyl)benzylidene]-4-
keto-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazino)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17Cl2F3N4O2S2/c1-25-4-6-26(7-5-25)24-14(28)9-
27-16(29)13(31-17(27)30)8-10-11(18(21,22)23)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2
,1H3,(H,24,28)/b13-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVSGURRDUUXPAR-JYRVWZFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "512.0122080"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17Cl2F3N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "513.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)C(F)(F)F)S
C2=S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)C(F)(F)F
)/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 { 113, 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 "512.0122080"
}
},
count {
heavy-atom 31,
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
}
}
}