PC-Compounds ::= {
{
id {
id cid 17103589
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
n,
n,
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,
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
15,
15,
15,
17,
17,
17,
18,
19,
19,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
13,
14,
21,
16,
27,
18,
29,
20,
30,
16,
20,
22,
13,
21,
34,
21,
22,
37,
12,
14,
15,
13,
16,
20,
31,
32,
33,
18,
22,
23,
19,
24,
26,
25,
35,
25,
36,
38,
39,
40,
41,
28,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 55211, 10, -4 },
{ 45981, 10, -4 },
{ 88334, 10, -4 },
{ 2866, 10, -3 },
{ 42478, 10, -4 },
{ 82981, 10, -4 },
{ 56491, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 68301, 10, -4 },
{ 71391, 10, -4 },
{ 63301, 10, -4 },
{ 58301, 10, -4 },
{ 74179, 10, -4 },
{ 80902, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52423, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 97844, 10, -4 },
{ 105275, 10, -4 },
{ 2, 10, 0 },
{ 366, 10, -2 },
{ 79195, 10, -4 },
{ 77823, 10, -4 },
{ 69163, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 94933, 10, -4 },
{ 10273, 10, -3 },
{ 109424, 10, -4 },
{ 109883, 10, -4 },
{ 101127, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 41616, 10, -4 },
{ 32956, 10, -4 },
{ 31584, 10, -4 }
},
y {
{ 19571, 10, -4 },
{ 3693, 10, -4 },
{ 23172, 10, -4 },
{ -26307, 10, -4 },
{ 36126, 10, -4 },
{ 6699, 10, -4 },
{ 46307, 10, -4 },
{ -11307, 10, -4 },
{ 3693, 10, -4 },
{ -11307, 10, -4 },
{ 29081, 10, -4 },
{ 19571, 10, -4 },
{ 13693, 10, -4 },
{ 29081, 10, -4 },
{ 37172, 10, -4 },
{ 16481, 10, -4 },
{ -26307, 10, -4 },
{ -31307, 10, -4 },
{ -41307, 10, -4 },
{ 37172, 10, -4 },
{ -1307, 10, -4 },
{ -16307, 10, -4 },
{ -31307, 10, -4 },
{ -46307, 10, -4 },
{ -41307, 10, -4 },
{ -46307, 10, -4 },
{ 20082, 10, -4 },
{ 26773, 10, -4 },
{ -31307, 10, -4 },
{ 44216, 10, -4 },
{ 33527, 10, -4 },
{ 42188, 10, -4 },
{ 40816, 10, -4 },
{ 593, 10, -4 },
{ -28207, 10, -4 },
{ -52507, 10, -4 },
{ -14407, 10, -4 },
{ -44407, 10, -4 },
{ -40938, 10, -4 },
{ -49407, 10, -4 },
{ -51676, 10, -4 },
{ 14608, 10, -4 },
{ 16265, 10, -4 },
{ 22166, 10, -4 },
{ 30922, 10, -4 },
{ 31381, 10, -4 },
{ -25938, 10, -4 },
{ -34407, 10, -4 },
{ -36676, 10, -4 },
{ 47861, 10, -4 },
{ 49232, 10, -4 },
{ 40572, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
12,
17,
17,
18,
19,
23,
24
},
aid2 {
13,
14,
12,
14,
13,
18,
23,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 661, 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 8
},
{
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 2
},
{
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 8
},
{
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 '00000371E07B38006000000000000000000000000001200000003000
0000000000000001C000001E04100000000C04A1D802338F82C004088C0221D258008308806528
19088811044CC88C263EE4B59B8631E86EE11368E9E798FF6A8E80000200000800000000040000
100000000000000000'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 "O4-ethyl O2-methyl
5-[(2-methoxy-3-methyl-benzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dic
arboxylate"
},
{
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 "5-[[[[(2-methoxy-3-methylphenyl)-oxomethyl]amino]-sulfanyl
idenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O4-ethyl ester
O2-methyl ester"
},
{
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 "4-O-ethyl 2-O-methyl
5-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicar
boxylate"
},
{
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 "4-O-ethyl 2-O-methyl
5-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicar
boxylate"
},
{
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 "O4-ethyl O2-methyl
5-[(2-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-
2,4-dicarboxylate"
},
{
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 "5-[(2-methoxy-3-methyl-benzoyl)thiocarbamoylamino]-3-methy
l-thiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N2O6S2/c1-6-28-18(24)13-11(3)15(19(25)27-5)
30-17(13)22-20(29)21-16(23)12-9-7-8-10(2)14(12)26-4/h7-9H,6H2,1-5H3,(H2,21,22,
23,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VCLNPVBOLXQSDA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "450.09192877"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC=CC(=C2OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC=CC(=C2OC)C"
},
{
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 { 163, 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 "450.09192877"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}