PC-Compounds ::= {
{
id {
id cid 1001384
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
18,
18,
18,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
14,
16,
9,
17,
19,
23,
17,
21,
24,
19,
20,
16,
20,
40,
10,
11,
12,
28,
29,
30,
31,
32,
33,
34,
35,
36,
14,
15,
18,
17,
16,
19,
37,
38,
39,
21,
22,
25,
41,
26,
42,
43,
25,
27,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 45823, 10, -4 },
{ 34013, 10, -4 },
{ 32163, 10, -4 },
{ 2, 10, 0 },
{ 78456, 10, -4 },
{ 49483, 10, -4 },
{ 63776, 10, -4 },
{ 58424, 10, -4 },
{ 28135, 10, -4 },
{ 22257, 10, -4 },
{ 36225, 10, -4 },
{ 20045, 10, -4 },
{ 32733, 10, -4 },
{ 35823, 10, -4 },
{ 40823, 10, -4 },
{ 48913, 10, -4 },
{ 29945, 10, -4 },
{ 23222, 10, -4 },
{ 40823, 10, -4 },
{ 65855, 10, -4 },
{ 75366, 10, -4 },
{ 83456, 10, -4 },
{ 32163, 10, -4 },
{ 88456, 10, -4 },
{ 91546, 10, -4 },
{ 23503, 10, -4 },
{ 94334, 10, -4 },
{ 17241, 10, -4 },
{ 18613, 10, -4 },
{ 27273, 10, -4 },
{ 32581, 10, -4 },
{ 41241, 10, -4 },
{ 39869, 10, -4 },
{ 23689, 10, -4 },
{ 15029, 10, -4 },
{ 164, 10, -2 },
{ 25138, 10, -4 },
{ 17326, 10, -4 },
{ 21306, 10, -4 },
{ 59713, 10, -4 },
{ 83456, 10, -4 },
{ 38269, 10, -4 },
{ 34283, 10, -4 },
{ 97443, 10, -4 },
{ 26603, 10, -4 },
{ 18133, 10, -4 },
{ 20403, 10, -4 },
{ 9935, 10, -3 },
{ 97978, 10, -4 },
{ 89318, 10, -4 }
},
y {
{ -5991, 10, -4 },
{ -23217, 10, -4 },
{ 24397, 10, -4 },
{ -13036, 10, -4 },
{ 12519, 10, -4 },
{ 24397, 10, -4 },
{ -9863, 10, -4 },
{ 661, 10, -3 },
{ -31307, 10, -4 },
{ -39397, 10, -4 },
{ -37185, 10, -4 },
{ -25429, 10, -4 },
{ 3519, 10, -4 },
{ -5991, 10, -4 },
{ 9397, 10, -4 },
{ 3519, 10, -4 },
{ -14081, 10, -4 },
{ 661, 10, -3 },
{ 19397, 10, -4 },
{ -82, 10, -4 },
{ 3008, 10, -4 },
{ -2869, 10, -4 },
{ 34397, 10, -4 },
{ 12519, 10, -4 },
{ 3008, 10, -4 },
{ 39397, 10, -4 },
{ 20609, 10, -4 },
{ -35753, 10, -4 },
{ -44413, 10, -4 },
{ -43042, 10, -4 },
{ -42201, 10, -4 },
{ -40829, 10, -4 },
{ -32169, 10, -4 },
{ -20413, 10, -4 },
{ -21785, 10, -4 },
{ -30445, 10, -4 },
{ 12506, 10, -4 },
{ 8525, 10, -4 },
{ 713, 10, -4 },
{ 12674, 10, -4 },
{ -9069, 10, -4 },
{ 33321, 10, -4 },
{ 40223, 10, -4 },
{ 1092, 10, -4 },
{ 44767, 10, -4 },
{ 42497, 10, -4 },
{ 34028, 10, -4 },
{ 16965, 10, -4 },
{ 25625, 10, -4 },
{ 24253, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
13,
13,
15,
21,
22,
24
},
aid2 {
14,
16,
21,
24,
14,
15,
16,
22,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 575, 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 8
},
{
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 '00000371E07A38004000000000000000000000000001224000000000
0000000000000001E000001E04100000000C44A1D802328D82C004488C02A1D258028308806528
19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C7983F0A6E80000000000000000000000000
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-tert-butyl O4-ethyl
3-methyl-5-[(5-methylfuran-2-carbonyl)amino]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 "3-methyl-5-[[(5-methyl-2-furanyl)-oxomethyl]amino]thiophen
e-2,4-dicarboxylic acid O2-tert-butyl ester O4-ethyl 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-tert-butyl 4-O-ethyl
3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-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-tert-butyl 4-O-ethyl
3-methyl-5-[(5-methylfuran-2-carbonyl)amino]thiophene-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-tert-butyl O4-ethyl
3-methyl-5-[(5-methylfuran-2-yl)carbonylamino]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 "3-methyl-5-[(5-methyl-2-furoyl)amino]thiophene-2,4-dicarbo
xylic acid O2-tert-butyl ester O4-ethyl 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/C19H23NO6S/c1-7-24-17(22)13-11(3)14(18(23)26-19(4
,5)6)27-16(13)20-15(21)12-9-8-10(2)25-12/h8-9H,7H2,1-6H3,(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CMZRKYGPPKQRKD-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 { 49, 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 "393.12460863"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
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(SC(=C1C)C(=O)OC(C)(C)C)NC(=O)C2=CC=C(O2)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(SC(=C1C)C(=O)OC(C)(C)C)NC(=O)C2=CC=C(O2)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 "393.12460863"
}
},
count {
heavy-atom 27,
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
}
}
}