PC-Compounds ::= {
{
id {
id cid 5724963
},
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
},
element {
cl,
cl,
s,
s,
o,
o,
o,
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
},
charge {
{
aid 8,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30
},
aid2 {
24,
25,
15,
17,
17,
14,
16,
22,
41,
12,
12,
13,
14,
17,
16,
18,
34,
23,
16,
31,
32,
15,
19,
21,
22,
20,
33,
24,
25,
23,
35,
26,
27,
28,
29,
27,
36,
37,
30,
38,
30,
39,
40
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 3,
lbottom 14,
right 19,
rtop 20,
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,
41
},
conformers {
{
x {
{ 83039, 10, -4 },
{ 8666, 10, -3 },
{ 75837, 10, -4 },
{ 71225, 10, -4 },
{ 53624, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 61056, 10, -4 },
{ 70837, 10, -4 },
{ 5135, 10, -3 },
{ 69146, 10, -4 },
{ 4269, 10, -3 },
{ 74904, 10, -4 },
{ 8485, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 88917, 10, -4 },
{ 90728, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 98862, 10, -4 },
{ 100673, 10, -4 },
{ 10474, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 7126, 10, -3 },
{ 3732, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 101384, 10, -4 },
{ 104317, 10, -4 },
{ 110906, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 49715, 10, -4 },
{ 15264, 10, -4 },
{ 13649, 10, -4 },
{ -3564, 10, -4 },
{ 26921, 10, -4 },
{ -9715, 10, -4 },
{ -19715, 10, -4 },
{ -49715, 10, -4 },
{ -34715, 10, -4 },
{ 10285, 10, -4 },
{ -9715, 10, -4 },
{ -39715, 10, -4 },
{ 5285, 10, -4 },
{ 2023, 10, -3 },
{ 22309, 10, -4 },
{ -4715, 10, -4 },
{ 6217, 10, -4 },
{ -19715, 10, -4 },
{ 31444, 10, -4 },
{ 3249, 10, -3 },
{ -24715, 10, -4 },
{ -24715, 10, -4 },
{ -34715, 10, -4 },
{ 41625, 10, -4 },
{ 244, 10, -2 },
{ -34715, 10, -4 },
{ -39715, 10, -4 },
{ 4267, 10, -3 },
{ 25445, 10, -4 },
{ 3458, 10, -3 },
{ 11111, 10, -4 },
{ 4208, 10, -4 },
{ 3646, 10, -3 },
{ -6615, 10, -4 },
{ -21615, 10, -4 },
{ -37815, 10, -4 },
{ -45915, 10, -4 },
{ 48334, 10, -4 },
{ 20429, 10, -4 },
{ 35228, 10, -4 },
{ -22815, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
20,
20,
21,
22,
23,
24,
25,
26,
28,
29
},
aid2 {
21,
22,
24,
25,
23,
26,
27,
28,
29,
27,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 753, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371C07B38006600000000000000000000000001600000003060
00000000000000014000001E06140800000C0EC1D82430C683D042088D02255253008200006127
182888008F6ECA0A6622D3D3F394700864D611D8D987B0C0000E00400000048110000080000009
022000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-t
hiazolidin-3-yl]-N-(2-hydroxy-5-nitro-phenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-3-thiazolidinyl]-N-(2-hydroxy-5-nitrophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2
-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetami
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan
ylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidan
ylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-nitro-2-oxidanyl-phenyl)eth
anamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo
lidin-3-yl]-N-(2-hydroxy-5-nitro-phenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H11Cl2N3O5S2/c19-11-2-1-3-12(20)10(11)7-15-17(
26)22(18(29)30-15)8-16(25)21-13-6-9(23(27)28)4-5-14(13)24/h1-7,24H,8H2,(H,21,2
5)/b15-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHLWNCYRCOWVBW-CHHVJCJISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.9517182"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H11Cl2N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C(C(=C1)Cl)C=C2C(=O)N(C(=S)S2)CC(=O)NC3=C(C=CC(=C3)
[N+](=O)[O-])O)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C(C(=C1)Cl)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=C(C=CC(=
C3)[N+](=O)[O-])O)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 173, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.9517182"
}
},
count {
heavy-atom 30,
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
}
}
}