PC-Compounds ::= {
{
id {
id cid 58810131
},
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
},
element {
s,
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,
c,
c,
c,
c,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
17,
18,
18,
19,
19,
21,
21,
23,
23,
24,
25,
25,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
22,
24,
17,
29,
27,
30,
16,
20,
11,
16,
34,
20,
22,
39,
15,
22,
11,
12,
18,
12,
15,
16,
19,
31,
14,
17,
21,
20,
32,
33,
24,
23,
25,
35,
26,
36,
28,
37,
27,
38,
40,
26,
41,
42,
28,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 79808, 10, -4 },
{ 101022, 10, -4 },
{ 132668, 10, -4 },
{ 63981, 10, -4 },
{ 94698, 10, -4 },
{ 4666, 10, -3 },
{ 78875, 10, -4 },
{ 65026, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 102833, 10, -4 },
{ 92888, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 1069, 10, -2 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 8882, 10, -3 },
{ 108711, 10, -4 },
{ 74808, 10, -4 },
{ 116845, 10, -4 },
{ 73116, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 122723, 10, -4 },
{ 118656, 10, -4 },
{ 10509, 10, -3 },
{ 138546, 10, -4 },
{ 4666, 10, -3 },
{ 9332, 10, -3 },
{ 86872, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 106189, 10, -4 },
{ 119367, 10, -4 },
{ 75231, 10, -4 },
{ 74405, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 1223, 10, -2 },
{ 110754, 10, -4 },
{ 107611, 10, -4 },
{ 99426, 10, -4 },
{ 13353, 10, -3 },
{ 142191, 10, -4 },
{ 143562, 10, -4 }
},
y {
{ -12909, 10, -4 },
{ 33338, 10, -4 },
{ 19248, 10, -4 },
{ -36273, 10, -4 },
{ -2159, 10, -4 },
{ -36273, 10, -4 },
{ 4886, 10, -4 },
{ -6328, 10, -4 },
{ -21273, 10, -4 },
{ -21273, 10, -4 },
{ -31273, 10, -4 },
{ -16273, 10, -4 },
{ 16112, 10, -4 },
{ 15067, 10, -4 },
{ -16273, 10, -4 },
{ -31273, 10, -4 },
{ 25248, 10, -4 },
{ -15927, 10, -4 },
{ -3662, 10, -3 },
{ 5932, 10, -4 },
{ 8022, 10, -4 },
{ -4249, 10, -4 },
{ 26293, 10, -4 },
{ -20341, 10, -4 },
{ -21065, 10, -4 },
{ -31482, 10, -4 },
{ 18203, 10, -4 },
{ 9067, 10, -4 },
{ 42473, 10, -4 },
{ 11158, 10, -4 },
{ -10073, 10, -4 },
{ 21252, 10, -4 },
{ 16567, 10, -4 },
{ -42473, 10, -4 },
{ -9727, 10, -4 },
{ -4282, 10, -3 },
{ 2358, 10, -4 },
{ 31957, 10, -4 },
{ 9902, 10, -4 },
{ -26405, 10, -4 },
{ -17945, 10, -4 },
{ -34602, 10, -4 },
{ 4052, 10, -4 },
{ 39952, 10, -4 },
{ 48137, 10, -4 },
{ 44995, 10, -4 },
{ 7514, 10, -4 },
{ 6142, 10, -4 },
{ 14802, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
8,
8,
9,
9,
9,
10,
10,
11,
13,
13,
15,
17,
18,
19,
21,
23,
25,
27
},
aid2 {
22,
24,
11,
16,
15,
22,
11,
12,
18,
12,
16,
19,
17,
21,
24,
23,
25,
26,
28,
27,
26,
28
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 673, 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 6
},
{
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 6
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
8000000000000081D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9612A
39098815366CD88C273AE4FD9B8430286DD517C8E9A7BAE8AC8E20000008000A00004000001000
140000000000000000'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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-oxo-1H-quinolin-3-yl)thiaz
ol-2-yl]acetamide"
},
{
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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-oxo-1H-quinolin-3-yl)-2-th
iazolyl]acetamide"
},
{
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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-oxo-1H-quino
lin-3-yl)-1,3-thiazol-2-yl]acetamide"
},
{
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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-oxo-1H-quinolin-3-yl)-1,3-
thiazol-2-yl]acetamide"
},
{
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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-oxidanylidene-1H-quinolin-
3-yl)-1,3-thiazol-2-yl]ethanamide"
},
{
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 "2-(2,4-dimethoxyphenyl)-N-[4-(2-keto-1H-quinolin-3-yl)thia
zol-2-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H19N3O4S/c1-28-15-8-7-14(19(11-15)29-2)10-20(2
6)25-22-24-18(12-30-22)16-9-13-5-3-4-6-17(13)23-21(16)27/h3-9,11-12H,10H2,1-2H
3,(H,23,27)(H,24,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RNOWKTNDSSGNRD-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 { 31, 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 "421.10962727"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H19N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)CC(=O)NC2=NC(=CS2)C3=CC4=CC=CC=C4NC3=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)CC(=O)NC2=NC(=CS2)C3=CC4=CC=CC=C4NC3=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 118, 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 "421.10962727"
}
},
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
}
}
}