PC-Compounds ::= {
{
id {
id cid 23096168
},
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
},
element {
s,
s,
o,
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,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
16,
16,
16,
18,
18,
18,
21,
22,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
14,
15,
20,
17,
26,
19,
29,
21,
30,
22,
31,
17,
19,
23,
14,
20,
35,
20,
23,
36,
13,
15,
16,
14,
17,
19,
32,
33,
34,
21,
22,
23,
24,
25,
27,
37,
27,
38,
28,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
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,
53
},
conformers {
{
x {
{ 55211, 10, -4 },
{ 45981, 10, -4 },
{ 88334, 10, -4 },
{ 42478, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 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 },
{ 52423, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 97844, 10, -4 },
{ 45981, 10, -4 },
{ 105275, 10, -4 },
{ 366, 10, -2 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 79195, 10, -4 },
{ 77823, 10, -4 },
{ 69163, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 94933, 10, -4 },
{ 10273, 10, -3 },
{ 45981, 10, -4 },
{ 109424, 10, -4 },
{ 109883, 10, -4 },
{ 101127, 10, -4 },
{ 41616, 10, -4 },
{ 32956, 10, -4 },
{ 31584, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ 19571, 10, -4 },
{ 3693, 10, -4 },
{ 23172, 10, -4 },
{ 36126, 10, -4 },
{ -26307, 10, -4 },
{ -26307, 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 },
{ 37172, 10, -4 },
{ -1307, 10, -4 },
{ -31307, 10, -4 },
{ -31307, 10, -4 },
{ -16307, 10, -4 },
{ -41307, 10, -4 },
{ -41307, 10, -4 },
{ 20082, 10, -4 },
{ -46307, 10, -4 },
{ 26773, 10, -4 },
{ 44216, 10, -4 },
{ -31307, 10, -4 },
{ -31307, 10, -4 },
{ 33527, 10, -4 },
{ 42188, 10, -4 },
{ 40816, 10, -4 },
{ 593, 10, -4 },
{ -14407, 10, -4 },
{ -44407, 10, -4 },
{ -44407, 10, -4 },
{ 14608, 10, -4 },
{ 16265, 10, -4 },
{ -52507, 10, -4 },
{ 22166, 10, -4 },
{ 30922, 10, -4 },
{ 31381, 10, -4 },
{ 47861, 10, -4 },
{ 49232, 10, -4 },
{ 40572, 10, -4 },
{ -25938, 10, -4 },
{ -34407, 10, -4 },
{ -36676, 10, -4 },
{ -36676, 10, -4 },
{ -34407, 10, -4 },
{ -25938, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
12,
12,
13,
18,
18,
21,
22,
24,
25
},
aid2 {
14,
15,
13,
15,
14,
21,
22,
24,
25,
27,
27
}
}
}
}
}
},
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 { 666, 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 9
},
{
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 9
},
{
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 '00000371E07B38006000000000000000000000000001200000003000
0000000000000001C000001E04100000000C04A1D802338F82C004088C0221D258008308806528
19088811064CC88C273EE4B59B8631E86FE11768E96798FF2E8E80000008000800000000001000
100000000000000000'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 "O4-ethyl O2-methyl
5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxy
late"
},
{
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 "5-[[[[(2,6-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidene
methyl]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 "2021.10.14"
},
value sval "4-O-ethyl 2-O-methyl
5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxyl
ate"
},
{
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 "4-O-ethyl 2-O-methyl
5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxyl
ate"
},
{
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 "O4-ethyl O2-methyl
5-[(2,6-dimethoxyphenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-di
carboxylate"
},
{
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 "5-[(2,6-dimethoxybenzoyl)thiocarbamoylamino]-3-methyl-thio
phene-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 "2021.10.14"
},
value sval "InChI=1S/C20H22N2O7S2/c1-6-29-18(24)13-10(2)15(19(25)28-5)
31-17(13)22-20(30)21-16(23)14-11(26-3)8-7-9-12(14)27-4/h7-9H,6H2,1-5H3,(H2,21,
22,23,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RFVOXKCHBMEDPG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "466.08684339"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22N2O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC"
},
{
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 "466.08684339"
}
},
count {
heavy-atom 31,
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
}
}
}