PC-Compounds ::= {
{
id {
id cid 53308605
},
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
},
element {
cl,
cl,
cl,
s,
s,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
8,
24,
25,
20,
21,
20,
17,
19,
12,
13,
16,
29,
10,
14,
15,
17,
41,
18,
19,
20,
14,
30,
31,
15,
32,
33,
34,
35,
36,
37,
38,
39,
40,
18,
42,
43,
21,
22,
23,
44,
24,
25,
26,
27,
28,
45,
28,
46,
47
},
order {
ionic,
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 21,
ltop 4,
lbottom 19,
right 22,
rtop 23,
rbottom 44,
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
},
conformers {
{
x {
{ 84793, 10, -4 },
{ 2181, 10, -3 },
{ 49836, 10, -4 },
{ 56646, 10, -4 },
{ 73859, 10, -4 },
{ 67473, 10, -4 },
{ 56258, 10, -4 },
{ 84793, 10, -4 },
{ 84793, 10, -4 },
{ 84793, 10, -4 },
{ 67473, 10, -4 },
{ 93454, 10, -4 },
{ 76133, 10, -4 },
{ 93454, 10, -4 },
{ 76133, 10, -4 },
{ 78916, 10, -4 },
{ 76133, 10, -4 },
{ 76133, 10, -4 },
{ 58338, 10, -4 },
{ 66428, 10, -4 },
{ 51646, 10, -4 },
{ 41701, 10, -4 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 3989, 10, -3 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 88438, 10, -4 },
{ 9956, 10, -3 },
{ 95574, 10, -4 },
{ 74013, 10, -4 },
{ 70027, 10, -4 },
{ 95574, 10, -4 },
{ 9956, 10, -3 },
{ 70027, 10, -4 },
{ 74013, 10, -4 },
{ 83932, 10, -4 },
{ 75271, 10, -4 },
{ 739, 10, -2 },
{ 90163, 10, -4 },
{ 78254, 10, -4 },
{ 82239, 10, -4 },
{ 39179, 10, -4 },
{ 13834, 10, -4 },
{ 36534, 10, -4 },
{ 20423, 10, -4 }
},
y {
{ 43817, 10, -4 },
{ -16411, 10, -4 },
{ -36772, 10, -4 },
{ -28207, 10, -4 },
{ -32819, 10, -4 },
{ 3817, 10, -4 },
{ -2334, 10, -4 },
{ 33817, 10, -4 },
{ 13817, 10, -4 },
{ 3817, 10, -4 },
{ -16183, 10, -4 },
{ 28817, 10, -4 },
{ 28817, 10, -4 },
{ 18817, 10, -4 },
{ 18817, 10, -4 },
{ 41908, 10, -4 },
{ -1183, 10, -4 },
{ -11183, 10, -4 },
{ -12115, 10, -4 },
{ -26128, 10, -4 },
{ -19547, 10, -4 },
{ -18502, 10, -4 },
{ -26592, 10, -4 },
{ -25546, 10, -4 },
{ -35727, 10, -4 },
{ -33637, 10, -4 },
{ -43817, 10, -4 },
{ -42772, 10, -4 },
{ 38833, 10, -4 },
{ 27741, 10, -4 },
{ 34643, 10, -4 },
{ 34643, 10, -4 },
{ 27741, 10, -4 },
{ 12991, 10, -4 },
{ 19894, 10, -4 },
{ 19894, 10, -4 },
{ 12991, 10, -4 },
{ 45552, 10, -4 },
{ 46923, 10, -4 },
{ 38263, 10, -4 },
{ 717, 10, -4 },
{ -17009, 10, -4 },
{ -10106, 10, -4 },
{ -12838, 10, -4 },
{ -32988, 10, -4 },
{ -49481, 10, -4 },
{ -47788, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
25,
26,
27
},
aid2 {
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.01.05"
},
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 { 634, 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 2
},
{
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 '00000371E07BB0006600000000000000000000000001600000003C40
00000000000000010000001E06180000000C02C1D824320083E200088C02215210008200006005
181AA8808802C80860228113309020002096008889870080000E00000000008100000000000001
020000000000000000'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-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-t
hiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride"
},
{
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-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazin-4-iumyl)acetamide;chloride"
},
{
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-[(2,6-dichlorophenyl)methylidene]-4-oxo-2
-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)ac
etamide;chloride"
},
{
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-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chlori
de"
},
{
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-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidan
ylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)
ethanamide;chloride"
},
{
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-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo
lidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H18Cl2N4O2S2.ClH/c1-21-5-7-22(8-6-21)20-15(24)
10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19;/h2-4,9H,5-8,10H2,1H3,(H,
20,24);1H/b14-9-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUSGQWKTGQQQBI-WQRRWHLMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.001501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19Cl3N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[NH+]1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S.[
Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[NH+]1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=
S.[Cl-]"
},
{
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 { 115, 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 "480.001501"
}
},
count {
heavy-atom 28,
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 2,
tautomers -1
}
}
}