PC-Compounds ::= {
{
id {
id cid 46920278
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
12,
25,
19,
24,
17,
27,
15,
7,
10,
30,
14,
15,
32,
9,
9,
12,
13,
11,
11,
15,
28,
16,
18,
29,
19,
20,
17,
31,
18,
33,
21,
22,
34,
23,
35,
23,
36,
37,
26,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 45204, 10, -4 },
{ 49836, 10, -4 },
{ 62524, 10, -4 },
{ 55714, 10, -4 },
{ 67524, 10, -4 },
{ 41701, 10, -4 },
{ 70614, 10, -4 },
{ 62524, 10, -4 },
{ 62524, 10, -4 },
{ 57524, 10, -4 },
{ 54434, 10, -4 },
{ 53864, 10, -4 },
{ 71184, 10, -4 },
{ 35823, 10, -4 },
{ 51646, 10, -4 },
{ 53864, 10, -4 },
{ 62524, 10, -4 },
{ 71184, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 24067, 10, -4 },
{ 53903, 10, -4 },
{ 36543, 10, -4 },
{ 63848, 10, -4 },
{ 71184, 10, -4 },
{ 48537, 10, -4 },
{ 76554, 10, -4 },
{ 71168, 10, -4 },
{ 48494, 10, -4 },
{ 39179, 10, -4 },
{ 76554, 10, -4 },
{ 23356, 10, -4 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 20423, 10, -4 },
{ 54336, 10, -4 },
{ 47887, 10, -4 },
{ 33443, 10, -4 },
{ 31174, 10, -4 },
{ 39643, 10, -4 },
{ 64496, 10, -4 },
{ 70014, 10, -4 },
{ 632, 10, -2 },
{ 68084, 10, -4 },
{ 76554, 10, -4 },
{ 74284, 10, -4 }
},
y {
{ -12942, 10, -4 },
{ 37762, 10, -4 },
{ -42942, 10, -4 },
{ 29672, 10, -4 },
{ 12446, 10, -4 },
{ 19491, 10, -4 },
{ 2935, 10, -4 },
{ -12942, 10, -4 },
{ -2942, 10, -4 },
{ 12446, 10, -4 },
{ 2935, 10, -4 },
{ -17942, 10, -4 },
{ -17942, 10, -4 },
{ 27581, 10, -4 },
{ 20536, 10, -4 },
{ -27942, 10, -4 },
{ -32942, 10, -4 },
{ -27942, 10, -4 },
{ 36716, 10, -4 },
{ 26536, 10, -4 },
{ 44807, 10, -4 },
{ 34626, 10, -4 },
{ 43761, 10, -4 },
{ 46897, 10, -4 },
{ -17942, 10, -4 },
{ 47942, 10, -4 },
{ -47942, 10, -4 },
{ 1019, 10, -4 },
{ -14842, 10, -4 },
{ 17462, 10, -4 },
{ -31042, 10, -4 },
{ 13827, 10, -4 },
{ -31042, 10, -4 },
{ 20872, 10, -4 },
{ 50471, 10, -4 },
{ 33978, 10, -4 },
{ 48777, 10, -4 },
{ 53082, 10, -4 },
{ 48397, 10, -4 },
{ -12573, 10, -4 },
{ -21042, 10, -4 },
{ -23312, 10, -4 },
{ 41776, 10, -4 },
{ 48591, 10, -4 },
{ 54108, 10, -4 },
{ -53312, 10, -4 },
{ -51043, 10, -4 },
{ -42573, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
8,
9,
10,
12,
13,
14,
14,
16,
17,
19,
20,
21,
22
},
aid2 {
7,
10,
9,
12,
13,
11,
11,
16,
18,
19,
20,
17,
18,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 478, 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 5
},
{
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 7
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
0000000000000001D000001E00180000000C0CA19E0232C692E30400AA0325725000920C002722
0018B921B76CD80E67B2C4F5DB97BD28E7DC15D8E9879CF8AD8E20000008000810004000001000
102000000000000000'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 "3-(2,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)-1H-pyrazole-5-c
arboxamide"
},
{
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 "3-(2,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)-1H-pyrazole-5-c
arboxamide"
},
{
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 "3-(2,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide"
},
{
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 "3-(2,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)-1H-pyrazole-5-c
arboxamide"
},
{
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 "3-(2,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)-1H-pyrazole-5-c
arboxamide"
},
{
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 "3-(2,4-dimethoxyphenyl)-N-o-phenetyl-1H-pyrazole-5-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N3O4/c1-4-27-18-8-6-5-7-15(18)21-20(24)17-1
2-16(22-23-17)14-10-9-13(25-2)11-19(14)26-3/h5-12H,4H2,1-3H3,(H,21,24)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TXTIDMLGCITRGJ-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 { 33, 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 "367.15320616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=CC=C1NC(=O)C2=CC(=NN2)C3=C(C=C(C=C3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=CC=C1NC(=O)C2=CC(=NN2)C3=C(C=C(C=C3)OC)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 { 855, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.15320616"
}
},
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
}
}
}