PC-Compounds ::= {
{
id {
id cid 56596526
},
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,
56,
57,
58
},
element {
cl,
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,
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,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
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,
22,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
33,
34,
35,
35,
36
},
aid2 {
30,
32,
33,
34,
23,
24,
23,
18,
22,
11,
13,
14,
15,
16,
20,
18,
46,
17,
22,
23,
15,
37,
38,
16,
39,
40,
41,
42,
43,
44,
18,
19,
45,
21,
47,
48,
49,
50,
51,
25,
26,
24,
27,
28,
52,
29,
53,
31,
54,
30,
55,
30,
56,
32,
33,
34,
35,
36,
36,
57,
58
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 12,
top 18,
bottom 19,
below 45,
parity any,
type tetrahedral
},
planar {
left 24,
ltop 5,
lbottom 22,
right 27,
rtop 31,
rbottom 54,
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,
56,
57,
58
},
conformers {
{
x {
{ 71266, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 74888, 10, -4 },
{ 39595, 10, -4 },
{ 86643, 10, -4 },
{ 106534, 10, -4 },
{ 76698, 10, -4 },
{ 56808, 10, -4 },
{ 92521, 10, -4 },
{ 9071, 10, -3 },
{ 102466, 10, -4 },
{ 100656, 10, -4 },
{ 60875, 10, -4 },
{ 7082, 10, -3 },
{ 54997, 10, -4 },
{ 116479, 10, -4 },
{ 59064, 10, -4 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 45981, 10, -4 },
{ 53187, 10, -4 },
{ 6901, 10, -3 },
{ 3732, 10, -3 },
{ 57254, 10, -4 },
{ 73077, 10, -4 },
{ 67199, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 86948, 10, -4 },
{ 9423, 10, -3 },
{ 91143, 10, -4 },
{ 84695, 10, -4 },
{ 102034, 10, -4 },
{ 108482, 10, -4 },
{ 106228, 10, -4 },
{ 98947, 10, -4 },
{ 64519, 10, -4 },
{ 74176, 10, -4 },
{ 49857, 10, -4 },
{ 5069, 10, -3 },
{ 117127, 10, -4 },
{ 122645, 10, -4 },
{ 115831, 10, -4 },
{ 4702, 10, -3 },
{ 72654, 10, -4 },
{ 31951, 10, -4 },
{ 5361, 10, -3 },
{ 79243, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 50396, 10, -4 },
{ -30396, 10, -4 },
{ -30396, 10, -4 },
{ -50396, 10, -4 },
{ -19463, 10, -4 },
{ -13077, 10, -4 },
{ 15945, 10, -4 },
{ 1241, 10, -4 },
{ -236, 10, -4 },
{ 1855, 10, -4 },
{ -1281, 10, -4 },
{ -3372, 10, -4 },
{ -8326, 10, -4 },
{ 89, 10, -2 },
{ -7281, 10, -4 },
{ 9945, 10, -4 },
{ 5764, 10, -4 },
{ 6809, 10, -4 },
{ 13854, 10, -4 },
{ 29, 10, -2 },
{ 2299, 10, -3 },
{ -5451, 10, -4 },
{ -12032, 10, -4 },
{ -15396, 10, -4 },
{ 3108, 10, -3 },
{ 24035, 10, -4 },
{ -20396, 10, -4 },
{ 40215, 10, -4 },
{ 3317, 10, -3 },
{ 4126, 10, -3 },
{ -30396, 10, -4 },
{ -35396, 10, -4 },
{ -35396, 10, -4 },
{ -45396, 10, -4 },
{ -45396, 10, -4 },
{ -50396, 10, -4 },
{ -11044, 10, -4 },
{ -14286, 10, -4 },
{ 15085, 10, -4 },
{ 104, 10, -2 },
{ -13466, 10, -4 },
{ -878, 10, -3 },
{ 12663, 10, -4 },
{ 15905, 10, -4 },
{ 748, 10, -4 },
{ -6945, 10, -4 },
{ 17321, 10, -4 },
{ 9394, 10, -4 },
{ -3266, 10, -4 },
{ 3548, 10, -4 },
{ 9066, 10, -4 },
{ 30432, 10, -4 },
{ 19019, 10, -4 },
{ -17296, 10, -4 },
{ 45231, 10, -4 },
{ 33818, 10, -4 },
{ -48496, 10, -4 },
{ -56596, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
21,
21,
25,
26,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
19,
25,
26,
28,
29,
30,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 865, 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 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 '00000371E07BB0006700000000000000000000000001600000003C60
80000000000000014000001E06180000000C2AC1D8243200836200088C02215210008200006005
181AAA418802C80860328193319420002096008889871888808E04001020008100040800204001
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-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-ox
o-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]propanamide"
},
{
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-(4-chlorophenyl)-N-(4-methyl-1-piperazinyl)-2-[(5Z)-4-ox
o-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]propa
namide"
},
{
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-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5
Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thi
azolidin-3-yl]propanamide"
},
{
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-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-ox
o-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]
propanamide"
},
{
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-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-ox
idanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-t
hiazolidin-3-yl]propanamide"
},
{
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 "3-(4-chlorophenyl)-2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichl
orobenzylidene)thiazolidin-3-yl]-N-(4-methylpiperazino)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H22Cl4N4O2S2/c1-30-8-10-31(11-9-30)29-22(33)19
(12-14-2-4-15(25)5-3-14)32-23(34)20(36-24(32)35)13-16-17(26)6-7-18(27)21(16)28
/h2-7,13,19H,8-12H2,1H3,(H,29,33)/b20-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QPGCZDABAIGMHN-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 { 69, 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 "603.990879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H22Cl4N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.4"
},
{
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)C(CC2=CC=C(C=C2)Cl)N3C(=O)C(=CC4=C(C=CC(=
C4Cl)Cl)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 "CN1CCN(CC1)NC(=O)C(CC2=CC=C(C=C2)Cl)N3C(=O)/C(=C/C4=C(C=CC
(=C4Cl)Cl)Cl)/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 "601.993829"
}
},
count {
heavy-atom 36,
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
}
}
}