PC-Compounds ::= {
{
id {
id cid 46920279
},
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,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
12,
25,
16,
26,
21,
24,
15,
6,
10,
30,
9,
15,
17,
33,
9,
12,
13,
11,
11,
15,
28,
14,
18,
29,
16,
31,
18,
19,
20,
32,
22,
34,
23,
35,
22,
23,
36,
37,
27,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 62837, 10, -4 },
{ 80158, 10, -4 },
{ 35823, 10, -4 },
{ 73347, 10, -4 },
{ 85158, 10, -4 },
{ 88248, 10, -4 },
{ 59334, 10, -4 },
{ 80158, 10, -4 },
{ 80158, 10, -4 },
{ 75158, 10, -4 },
{ 72067, 10, -4 },
{ 71497, 10, -4 },
{ 88818, 10, -4 },
{ 71497, 10, -4 },
{ 6928, 10, -3 },
{ 80158, 10, -4 },
{ 53457, 10, -4 },
{ 88818, 10, -4 },
{ 57524, 10, -4 },
{ 43511, 10, -4 },
{ 41701, 10, -4 },
{ 51646, 10, -4 },
{ 37634, 10, -4 },
{ 25878, 10, -4 },
{ 54177, 10, -4 },
{ 88818, 10, -4 },
{ 2, 10, 0 },
{ 66171, 10, -4 },
{ 94187, 10, -4 },
{ 88802, 10, -4 },
{ 66128, 10, -4 },
{ 94187, 10, -4 },
{ 56813, 10, -4 },
{ 6369, 10, -3 },
{ 4099, 10, -3 },
{ 54168, 10, -4 },
{ 31468, 10, -4 },
{ 20305, 10, -4 },
{ 27587, 10, -4 },
{ 51077, 10, -4 },
{ 48807, 10, -4 },
{ 57277, 10, -4 },
{ 85718, 10, -4 },
{ 94187, 10, -4 },
{ 91918, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ -18419, 10, -4 },
{ -48419, 10, -4 },
{ 46374, 10, -4 },
{ 24195, 10, -4 },
{ 6969, 10, -4 },
{ -2542, 10, -4 },
{ 14014, 10, -4 },
{ -18419, 10, -4 },
{ -8419, 10, -4 },
{ 6969, 10, -4 },
{ -2542, 10, -4 },
{ -23419, 10, -4 },
{ -23419, 10, -4 },
{ -33419, 10, -4 },
{ 15059, 10, -4 },
{ -38419, 10, -4 },
{ 22104, 10, -4 },
{ -33419, 10, -4 },
{ 31239, 10, -4 },
{ 21059, 10, -4 },
{ 38284, 10, -4 },
{ 3933, 10, -3 },
{ 29149, 10, -4 },
{ 45329, 10, -4 },
{ -23419, 10, -4 },
{ -53419, 10, -4 },
{ 53419, 10, -4 },
{ -4457, 10, -4 },
{ -20319, 10, -4 },
{ 11985, 10, -4 },
{ -36519, 10, -4 },
{ -36519, 10, -4 },
{ 835, 10, -3 },
{ 31888, 10, -4 },
{ 15395, 10, -4 },
{ 44994, 10, -4 },
{ 28501, 10, -4 },
{ 42611, 10, -4 },
{ 39369, 10, -4 },
{ -1805, 10, -3 },
{ -26519, 10, -4 },
{ -28789, 10, -4 },
{ -58789, 10, -4 },
{ -56519, 10, -4 },
{ -4805, 10, -3 },
{ 57064, 10, -4 },
{ 58435, 10, -4 },
{ 49775, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
8,
8,
9,
10,
12,
13,
14,
16,
17,
17,
19,
20,
21,
21
},
aid2 {
6,
10,
9,
12,
13,
11,
11,
14,
18,
16,
18,
19,
20,
22,
23,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 47, 10, 1 }
},
{
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
0018B921B66CD80C67B2C4F5DB96BD28E7DC15C8E987BCF8AD8E20400008000800004080001000
100000000000000000'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-(4-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-(4-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-(4-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-(4-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-(4-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-p-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/c1-4-27-14-7-5-13(6-8-14)21-20(24)18-1
2-17(22-23-18)16-10-9-15(25-2)11-19(16)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 "YEEDFBFFUXAIDL-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=C(C=C1)NC(=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=C(C=C1)NC(=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
}
}
}