PC-Compounds ::= {
{
id {
id cid 53384681
},
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,
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,
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,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33
},
aid2 {
29,
30,
25,
26,
25,
17,
24,
11,
12,
15,
9,
13,
14,
17,
44,
18,
24,
25,
13,
34,
35,
14,
36,
37,
38,
39,
40,
41,
16,
42,
43,
19,
20,
18,
45,
46,
21,
47,
22,
48,
23,
49,
23,
50,
51,
26,
27,
28,
52,
29,
30,
31,
32,
33,
53,
33,
54,
55
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 26,
ltop 3,
lbottom 24,
right 27,
rtop 28,
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,
55
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 7082, 10, -3 },
{ 60875, 10, -4 },
{ 128681, 10, -4 },
{ 112858, 10, -4 },
{ 132748, 10, -4 },
{ 116925, 10, -4 },
{ 12687, 10, -3 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 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 },
{ 114236, 10, -4 },
{ 120684, 10, -4 },
{ 71243, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 132325, 10, -4 },
{ 106692, 10, -4 },
{ 138914, 10, -4 },
{ 113281, 10, -4 },
{ 129392, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -28964, 10, -4 },
{ -28964, 10, -4 },
{ -18031, 10, -4 },
{ -11645, 10, -4 },
{ 151, 10, -4 },
{ 2673, 10, -4 },
{ 20512, 10, -4 },
{ 18422, 10, -4 },
{ 17376, 10, -4 },
{ -194, 10, -3 },
{ 11377, 10, -4 },
{ 28602, 10, -4 },
{ 10332, 10, -4 },
{ 27557, 10, -4 },
{ 21558, 10, -4 },
{ 30693, 10, -4 },
{ 8241, 10, -4 },
{ 7196, 10, -4 },
{ 31738, 10, -4 },
{ 38783, 10, -4 },
{ 40874, 10, -4 },
{ 47919, 10, -4 },
{ 48964, 10, -4 },
{ -4019, 10, -4 },
{ -106, 10, -2 },
{ -13964, 10, -4 },
{ -18964, 10, -4 },
{ -28964, 10, -4 },
{ -33964, 10, -4 },
{ -33964, 10, -4 },
{ -43964, 10, -4 },
{ -43964, 10, -4 },
{ -48964, 10, -4 },
{ 5192, 10, -4 },
{ 9877, 10, -4 },
{ 3132, 10, -3 },
{ 34562, 10, -4 },
{ 7614, 10, -4 },
{ 4372, 10, -4 },
{ 33742, 10, -4 },
{ 29057, 10, -4 },
{ 15373, 10, -4 },
{ 20058, 10, -4 },
{ 22392, 10, -4 },
{ 13381, 10, -4 },
{ 8696, 10, -4 },
{ 26722, 10, -4 },
{ 38135, 10, -4 },
{ 41522, 10, -4 },
{ 52935, 10, -4 },
{ 54628, 10, -4 },
{ -15864, 10, -4 },
{ -47064, 10, -4 },
{ -47064, 10, -4 },
{ -55164, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
19,
20,
21,
22,
28,
28,
29,
30,
31,
32
},
aid2 {
19,
20,
21,
22,
23,
23,
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 { 76, 10, 1 }
},
{
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 6
},
{
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 '00000371E07BB0006600000000000000000000000001600000003C60
80000000000000014000001E06180000000C02C1D8243000836200088C02215210008200006005
181AA8008806C80860228193319420086096008889871080000E00000000008100000000000001
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 "N-(4-benzylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)
methylene]-4-oxo-2-thioxo-thiazolidin-3-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-(phenylmethyl)-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 "N-(4-benzylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-d
ichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 "N-(4-benzylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)
methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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-(phenylmethyl)piperazin-1-y
l]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 "N-(4-benzylpiperazino)-2-[(5Z)-5-(2,6-dichlorobenzylidene)
-4-keto-2-thioxo-thiazolidin-3-yl]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/C23H22Cl2N4O2S2/c24-18-7-4-8-19(25)17(18)13-20-22
(31)29(23(32)33-20)15-21(30)26-28-11-9-27(10-12-28)14-16-5-2-1-3-6-16/h1-8,13H
,9-12,14-15H2,(H,26,30)/b20-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CNJOFHXRHBLICG-MOSHPQCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "520.0561237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22Cl2N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CC2=CC=CC=C2)NC(=O)CN3C(=O)C(=CC4=C(C=CC=C4Cl)Cl)
SC3=S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CC2=CC=CC=C2)NC(=O)CN3C(=O)/C(=C/C4=C(C=CC=C4Cl)C
l)/SC3=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 "520.0561237"
}
},
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
}
}
}