PC-Compounds ::= {
{
id {
id cid 53384710
},
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
},
element {
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,
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,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
25,
26,
21,
22,
21,
18,
20,
11,
12,
15,
9,
13,
14,
18,
45,
19,
20,
21,
13,
30,
31,
14,
32,
33,
34,
35,
36,
37,
16,
17,
38,
39,
40,
41,
42,
43,
44,
19,
46,
47,
22,
23,
24,
48,
25,
26,
27,
28,
29,
49,
29,
50,
51
},
order {
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,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 3,
lbottom 20,
right 23,
rtop 24,
rbottom 48,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 55116, 10, -4 },
{ 71753, 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 },
{ 118736, 10, -4 },
{ 120546, 10, -4 },
{ 7082, 10, -3 },
{ 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 },
{ 112147, 10, -4 },
{ 1244, 10, -2 },
{ 121257, 10, -4 },
{ 113072, 10, -4 },
{ 11553, 10, -3 },
{ 12419, 10, -3 },
{ 125562, 10, -4 },
{ 71243, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -19829, 10, -4 },
{ -19829, 10, -4 },
{ -8896, 10, -4 },
{ -251, 10, -3 },
{ 9286, 10, -4 },
{ 11808, 10, -4 },
{ 29648, 10, -4 },
{ 27557, 10, -4 },
{ 26512, 10, -4 },
{ 7196, 10, -4 },
{ 20512, 10, -4 },
{ 37738, 10, -4 },
{ 19467, 10, -4 },
{ 36693, 10, -4 },
{ 30693, 10, -4 },
{ 39829, 10, -4 },
{ 22603, 10, -4 },
{ 17376, 10, -4 },
{ 16331, 10, -4 },
{ 5117, 10, -4 },
{ -1464, 10, -4 },
{ -4829, 10, -4 },
{ -9829, 10, -4 },
{ -19829, 10, -4 },
{ -24829, 10, -4 },
{ -24829, 10, -4 },
{ -34829, 10, -4 },
{ -34829, 10, -4 },
{ -39829, 10, -4 },
{ 14328, 10, -4 },
{ 19012, 10, -4 },
{ 40456, 10, -4 },
{ 43698, 10, -4 },
{ 16749, 10, -4 },
{ 13507, 10, -4 },
{ 42878, 10, -4 },
{ 38193, 10, -4 },
{ 25029, 10, -4 },
{ 37307, 10, -4 },
{ 45492, 10, -4 },
{ 4235, 10, -3 },
{ 18959, 10, -4 },
{ 17587, 10, -4 },
{ 26247, 10, -4 },
{ 31528, 10, -4 },
{ 22516, 10, -4 },
{ 17831, 10, -4 },
{ -6729, 10, -4 },
{ -37929, 10, -4 },
{ -37929, 10, -4 },
{ -46029, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
26,
27,
28
},
aid2 {
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 673, 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
00000000000000010000001E06180000000C2AC1D8243200836200088C02215210008200006005
181AA8008802C80860228113309020002096008889870080000E00000000008100000000000001
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-isopropylpiperazin-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-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-3-thiazolidinyl]-N-(4-propan-2-yl-1-piperazinyl)acetamide"
},
{
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-propan-2-ylpiperazin-1-yl)ace
tamide"
},
{
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-propan-2-ylpiperazin-1-yl)acetamide"
},
{
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-propan-2-ylpiperazin-1-yl)e
thanamide"
},
{
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-isopropylpiperazino)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/C19H22Cl2N4O2S2/c1-12(2)23-6-8-24(9-7-23)22-17(26
)11-25-18(27)16(29-19(25)28)10-13-14(20)4-3-5-15(13)21/h3-5,10,12H,6-9,11H2,1-
2H3,(H,22,26)/b16-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZROVFBDQCAFQRO-YBEGLDIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "472.0561237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22Cl2N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.4"
},
{
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)N1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)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)N1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)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 { 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 "472.0561237"
}
},
count {
heavy-atom 29,
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
}
}
}