PC-Compounds ::= {
{
id {
id cid 56596523
},
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
},
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31
},
aid2 {
27,
28,
29,
23,
24,
23,
18,
22,
10,
13,
14,
15,
16,
21,
18,
42,
12,
22,
23,
17,
18,
32,
15,
33,
34,
16,
35,
36,
38,
39,
40,
41,
19,
20,
37,
43,
44,
45,
46,
47,
48,
49,
50,
51,
24,
25,
26,
52,
27,
28,
29,
30,
31,
31,
53,
54
},
order {
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 11,
top 17,
bottom 18,
below 32,
parity any,
type tetrahedral
},
planar {
left 24,
ltop 4,
lbottom 22,
right 25,
rtop 26,
rbottom 52,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 76698, 10, -4 },
{ 39595, 10, -4 },
{ 84833, 10, -4 },
{ 104723, 10, -4 },
{ 74888, 10, -4 },
{ 56808, 10, -4 },
{ 60875, 10, -4 },
{ 9071, 10, -3 },
{ 889, 10, -2 },
{ 100656, 10, -4 },
{ 98845, 10, -4 },
{ 54997, 10, -4 },
{ 7082, 10, -3 },
{ 59064, 10, -4 },
{ 45052, 10, -4 },
{ 114668, 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 },
{ 64519, 10, -4 },
{ 85138, 10, -4 },
{ 92419, 10, -4 },
{ 89333, 10, -4 },
{ 82884, 10, -4 },
{ 61163, 10, -4 },
{ 100223, 10, -4 },
{ 106672, 10, -4 },
{ 104418, 10, -4 },
{ 97136, 10, -4 },
{ 71243, 10, -4 },
{ 64728, 10, -4 },
{ 61586, 10, -4 },
{ 534, 10, -2 },
{ 44404, 10, -4 },
{ 38886, 10, -4 },
{ 457, 10, -2 },
{ 115316, 10, -4 },
{ 120834, 10, -4 },
{ 11402, 10, -3 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -18783, 10, -4 },
{ -18783, 10, -4 },
{ -38783, 10, -4 },
{ -7851, 10, -4 },
{ -1464, 10, -4 },
{ 10332, 10, -4 },
{ 12853, 10, -4 },
{ 28602, 10, -4 },
{ 30693, 10, -4 },
{ 27557, 10, -4 },
{ 8241, 10, -4 },
{ 17376, 10, -4 },
{ 20512, 10, -4 },
{ 37738, 10, -4 },
{ 21558, 10, -4 },
{ 38783, 10, -4 },
{ 25467, 10, -4 },
{ 18422, 10, -4 },
{ 34602, 10, -4 },
{ 24421, 10, -4 },
{ 31738, 10, -4 },
{ 6162, 10, -4 },
{ -419, 10, -4 },
{ -3783, 10, -4 },
{ -8783, 10, -4 },
{ -18783, 10, -4 },
{ -23783, 10, -4 },
{ -23783, 10, -4 },
{ -33783, 10, -4 },
{ -33783, 10, -4 },
{ -38783, 10, -4 },
{ 12361, 10, -4 },
{ 17794, 10, -4 },
{ 14552, 10, -4 },
{ 43923, 10, -4 },
{ 39238, 10, -4 },
{ 26115, 10, -4 },
{ 15373, 10, -4 },
{ 20058, 10, -4 },
{ 41501, 10, -4 },
{ 44743, 10, -4 },
{ 32573, 10, -4 },
{ 3208, 10, -3 },
{ 40266, 10, -4 },
{ 37124, 10, -4 },
{ 30587, 10, -4 },
{ 23773, 10, -4 },
{ 18255, 10, -4 },
{ 25572, 10, -4 },
{ 32386, 10, -4 },
{ 37904, 10, -4 },
{ -5683, 10, -4 },
{ -36883, 10, -4 },
{ -44983, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
26,
26,
27,
28,
29,
30
},
aid2 {
17,
27,
28,
29,
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 { 746, 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 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 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 '00000371E07BB0006600000000000000000000000001600000003C40
00000000000000010000001E06180000000D2AC1D8243200836200088C02215210008200006005
181AAA418802C80860328192309420002096008889870080000E00001020008100040000204001
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 "3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo
-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]butanamide"
},
{
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 "3-methyl-N-(4-methyl-1-piperazinyl)-2-[(5Z)-4-oxo-2-sulfan
ylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]butanamide"
},
{
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 "3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-
4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3
-yl]butanamide"
},
{
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 "3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-sulfan
ylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]butanamide"
},
{
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 "3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanyliden
e-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin
-3-yl]butanamide"
},
{
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)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thia
zolidin-3-yl]-3-methyl-N-(4-methylpiperazino)butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23Cl3N4O2S2/c1-11(2)17(18(28)24-26-8-6-25(3)7
-9-26)27-19(29)15(31-20(27)30)10-12-13(21)4-5-14(22)16(12)23/h4-5,10-11,17H,6-
9H2,1-3H3,(H,24,28)/b15-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CABSJTJQLRZGEZ-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 { 56, 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 "520.032801"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23Cl3N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.9"
},
{
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(C(=O)NN1CCN(CC1)C)N2C(=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(C(=O)NN1CCN(CC1)C)N2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)C
l)/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 "520.032801"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}