PC-Compounds ::= {
{
id {
id cid 53257011
},
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
},
element {
cl,
cl,
s,
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
19,
20,
12,
14,
14,
11,
13,
10,
11,
14,
13,
15,
32,
18,
26,
13,
28,
29,
12,
16,
18,
30,
31,
17,
33,
19,
20,
21,
22,
23,
25,
34,
24,
35,
24,
36,
37,
27,
38,
27,
39,
40
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 3,
lbottom 11,
right 16,
rtop 17,
rbottom 33,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 39595, 10, -4 },
{ 76698, 10, -4 },
{ 56808, 10, -4 },
{ 74888, 10, -4 },
{ 83022, 10, -4 },
{ 60875, 10, -4 },
{ 47026, 10, -4 },
{ 45981, 10, -4 },
{ 7082, 10, -3 },
{ 61808, 10, -4 },
{ 84833, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 889, 10, -2 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 98845, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 102913, 10, -4 },
{ 8709, 10, -3 },
{ 97035, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 844, 10, -2 },
{ 90848, 10, -4 },
{ 71243, 10, -4 },
{ 31951, 10, -4 },
{ 10249, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 109079, 10, -4 },
{ 83445, 10, -4 },
{ 99557, 10, -4 }
},
y {
{ -27396, 10, -4 },
{ -27396, 10, -4 },
{ -16464, 10, -4 },
{ -10077, 10, -4 },
{ 424, 10, -3 },
{ 1719, 10, -4 },
{ -372, 10, -4 },
{ 18944, 10, -4 },
{ 37215, 10, -4 },
{ 8764, 10, -4 },
{ -2451, 10, -4 },
{ -12396, 10, -4 },
{ 9809, 10, -4 },
{ -9032, 10, -4 },
{ 1999, 10, -3 },
{ -17396, 10, -4 },
{ -27396, 10, -4 },
{ 29125, 10, -4 },
{ -32396, 10, -4 },
{ -32396, 10, -4 },
{ 3017, 10, -3 },
{ -42396, 10, -4 },
{ -42396, 10, -4 },
{ -47396, 10, -4 },
{ 39306, 10, -4 },
{ 46351, 10, -4 },
{ 47396, 10, -4 },
{ 14949, 10, -4 },
{ 10264, 10, -4 },
{ 13805, 10, -4 },
{ 1849, 10, -3 },
{ 2396, 10, -3 },
{ -14296, 10, -4 },
{ 25155, 10, -4 },
{ -45496, 10, -4 },
{ -45496, 10, -4 },
{ -53596, 10, -4 },
{ 39954, 10, -4 },
{ 51367, 10, -4 },
{ 5306, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
17,
17,
18,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
18,
26,
19,
20,
21,
22,
23,
25,
24,
24,
27,
27
}
}
}
}
}
},
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 { 622, 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 5
},
{
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 '00000371C07B30006600000000000000000000000001600000003C40
0000000000000001C000001E06100000000C0AC1DE243C8093C81008AC03357754008280207107
3808D8A0B866D80860E2C193B1942008609600C8C9871080000E00000000008100000000000001
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-(2-pyridylmethyl)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-(2-pyridinylmethyl)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-(pyridin-2-ylmethyl)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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-1,3-thiazolidin-3-yl]-N-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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 "2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo
lidin-3-yl]-N-(2-pyridylmethyl)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/C18H13Cl2N3O2S2/c19-13-5-3-6-14(20)12(13)8-15-17(
25)23(18(26)27-15)10-16(24)22-9-11-4-1-2-7-21-11/h1-8H,9-10H2,(H,22,24)/b15-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBKYMFLGEMTPDH-NVNXTCNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.9826244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H13Cl2N3O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=NC(=C1)CNC(=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 "C1=CC=NC(=C1)CNC(=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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.9826244"
}
},
count {
heavy-atom 27,
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
}
}
}