PC-Compounds ::= {
{
id {
id cid 17337909
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
13,
13,
13,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
11,
12,
15,
18,
14,
23,
17,
22,
14,
15,
16,
11,
16,
27,
10,
12,
13,
11,
14,
15,
24,
25,
26,
17,
19,
20,
28,
29,
21,
30,
31,
32,
33,
22,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 62633, 10, -4 },
{ 75366, 10, -4 },
{ 29511, 10, -4 },
{ 55113, 10, -4 },
{ 34863, 10, -4 },
{ 61353, 10, -4 },
{ 71863, 10, -4 },
{ 54543, 10, -4 },
{ 49543, 10, -4 },
{ 46453, 10, -4 },
{ 54543, 10, -4 },
{ 59543, 10, -4 },
{ 43665, 10, -4 },
{ 36942, 10, -4 },
{ 65421, 10, -4 },
{ 63203, 10, -4 },
{ 63203, 10, -4 },
{ 81244, 10, -4 },
{ 71293, 10, -4 },
{ 91189, 10, -4 },
{ 68203, 10, -4 },
{ 58203, 10, -4 },
{ 2, 10, 0 },
{ 38649, 10, -4 },
{ 40021, 10, -4 },
{ 48681, 10, -4 },
{ 49173, 10, -4 },
{ 75671, 10, -4 },
{ 82953, 10, -4 },
{ 7719, 10, -3 },
{ 91837, 10, -4 },
{ 97355, 10, -4 },
{ 90541, 10, -4 },
{ 71847, 10, -4 },
{ 54559, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 }
},
y {
{ -9765, 10, -4 },
{ -2632, 10, -3 },
{ -13366, 10, -4 },
{ 26991, 10, -4 },
{ 3107, 10, -4 },
{ -36501, 10, -4 },
{ 6113, 10, -4 },
{ 6113, 10, -4 },
{ -19276, 10, -4 },
{ -9765, 10, -4 },
{ -3887, 10, -4 },
{ -19276, 10, -4 },
{ -27366, 10, -4 },
{ -6675, 10, -4 },
{ -27366, 10, -4 },
{ 11113, 10, -4 },
{ 21113, 10, -4 },
{ -34411, 10, -4 },
{ 26991, 10, -4 },
{ -33365, 10, -4 },
{ 36501, 10, -4 },
{ 36501, 10, -4 },
{ -10276, 10, -4 },
{ -23722, 10, -4 },
{ -32382, 10, -4 },
{ -3101, 10, -3 },
{ 9213, 10, -4 },
{ -37129, 10, -4 },
{ -4037, 10, -3 },
{ 25075, 10, -4 },
{ -39531, 10, -4 },
{ -32717, 10, -4 },
{ -27199, 10, -4 },
{ 41517, 10, -4 },
{ 41517, 10, -4 },
{ -4379, 10, -4 },
{ -836, 10, -3 },
{ -16173, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
9,
9,
10,
17,
19,
21
},
aid2 {
11,
12,
17,
22,
10,
12,
11,
19,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 471, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07238004000000000000000000000000001224000000000
0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528
19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C698370A0E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O2-ethyl O4-methyl
5-(furan-2-carbonylamino)-3-methyl-thiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[[2-furanyl(oxo)methyl]amino]-3-methylthiophene-2,4-dica
rboxylic acid O2-ethyl ester O4-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-O-ethyl 4-O-methyl
5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-O-ethyl 4-O-methyl
5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O2-ethyl O4-methyl
5-(furan-2-ylcarbonylamino)-3-methyl-thiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(2-furoylamino)-3-methyl-thiophene-2,4-dicarboxylic acid
O2-ethyl ester O4-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H15NO6S/c1-4-21-15(19)11-8(2)10(14(18)20-3)13(
23-11)16-12(17)9-6-5-7-22-9/h5-7H,4H2,1-3H3,(H,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HUPKOLOWJVSYMO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "337.06200837"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H15NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=CO2)C(=O)OC)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 123, 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 "337.06200837"
}
},
count {
heavy-atom 23,
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
}
}
}