PC-Compounds ::= {
{
id {
id cid 49795813
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
20,
13,
25,
18,
27,
22,
28,
16,
8,
11,
31,
14,
16,
32,
10,
10,
13,
15,
12,
12,
16,
29,
17,
18,
19,
20,
30,
21,
33,
23,
22,
34,
21,
35,
24,
24,
36,
37,
26,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
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 {
{ 2, 10, 0 },
{ 59781, 10, -4 },
{ 30665, 10, -4 },
{ 65306, 10, -4 },
{ 65306, 10, -4 },
{ 64736, 10, -4 },
{ 47986, 10, -4 },
{ 61646, 10, -4 },
{ 45768, 10, -4 },
{ 51646, 10, -4 },
{ 56646, 10, -4 },
{ 48556, 10, -4 },
{ 49836, 10, -4 },
{ 47986, 10, -4 },
{ 35823, 10, -4 },
{ 56646, 10, -4 },
{ 43958, 10, -4 },
{ 39326, 10, -4 },
{ 56646, 10, -4 },
{ 29945, 10, -4 },
{ 34013, 10, -4 },
{ 56646, 10, -4 },
{ 39326, 10, -4 },
{ 47986, 10, -4 },
{ 63848, 10, -4 },
{ 73794, 10, -4 },
{ 22005, 10, -4 },
{ 65306, 10, -4 },
{ 42659, 10, -4 },
{ 33301, 10, -4 },
{ 70633, 10, -4 },
{ 42617, 10, -4 },
{ 4648, 10, -3 },
{ 62016, 10, -4 },
{ 30368, 10, -4 },
{ 33956, 10, -4 },
{ 47986, 10, -4 },
{ 64281, 10, -4 },
{ 57832, 10, -4 },
{ 74442, 10, -4 },
{ 7996, 10, -3 },
{ 73145, 10, -4 },
{ 18905, 10, -4 },
{ 16636, 10, -4 },
{ 25105, 10, -4 },
{ 59106, 10, -4 },
{ 65306, 10, -4 },
{ 71506, 10, -4 }
},
y {
{ 35058, 10, -4 },
{ 39239, 10, -4 },
{ -1942, 10, -3 },
{ -3942, 10, -3 },
{ -942, 10, -3 },
{ 11458, 10, -4 },
{ -942, 10, -3 },
{ 20968, 10, -4 },
{ 29059, 10, -4 },
{ 20968, 10, -4 },
{ 558, 10, -3 },
{ 11458, 10, -4 },
{ 38194, 10, -4 },
{ -1942, 10, -3 },
{ 28013, 10, -4 },
{ -442, 10, -3 },
{ 46284, 10, -4 },
{ -2442, 10, -3 },
{ -2442, 10, -3 },
{ 36103, 10, -4 },
{ 45239, 10, -4 },
{ -3442, 10, -3 },
{ -3442, 10, -3 },
{ -3942, 10, -3 },
{ 48375, 10, -4 },
{ 4942, 10, -3 },
{ -2442, 10, -3 },
{ -4942, 10, -3 },
{ 9542, 10, -4 },
{ 22349, 10, -4 },
{ 9542, 10, -4 },
{ -632, 10, -3 },
{ 51948, 10, -4 },
{ -2132, 10, -3 },
{ 50255, 10, -4 },
{ -3752, 10, -3 },
{ -4562, 10, -3 },
{ 5456, 10, -3 },
{ 49875, 10, -4 },
{ 43254, 10, -4 },
{ 50068, 10, -4 },
{ 55586, 10, -4 },
{ -19051, 10, -4 },
{ -2752, 10, -3 },
{ -29789, 10, -4 },
{ -4942, 10, -3 },
{ -5562, 10, -3 },
{ -4942, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
9,
10,
11,
13,
14,
14,
15,
17,
18,
19,
20,
22,
23
},
aid2 {
8,
11,
10,
13,
15,
12,
12,
17,
18,
19,
20,
21,
23,
22,
21,
24,
24
}
}
}
}
}
},
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 { 512, 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 '00000371E07B38000400000000000000000000000001600000003060
0000000000000001D000001E02180000000C0EA19E2232C692E30400AA0325725000920C002727
0018B921B76ED80E66B2C5F7DB97BD28E6DC19D8E987DCD8A38E01200022000810000240004400
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-(5-chloro-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H-py
razole-5-carboxamide"
},
{
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-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl)-1H-pyr
azole-5-carboxamide"
},
{
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-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl)
-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-(5-chloro-2-ethoxyphenyl)-N-(2,5-dimethoxyphenyl)-1H-pyr
azole-5-carboxamide"
},
{
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-(5-chloranyl-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H
-pyrazole-5-carboxamide"
},
{
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-(5-chloro-2-ethoxy-phenyl)-N-(2,5-dimethoxyphenyl)-1H-py
razole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20ClN3O4/c1-4-28-18-7-5-12(21)9-14(18)15-11-1
7(24-23-15)20(25)22-16-10-13(26-2)6-8-19(16)27-3/h5-11H,4H2,1-3H3,(H,22,25)(H,
23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DSMYDIZVTSFQEA-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "401.1142338"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20ClN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "401.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=CC(=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=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=CC(=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 "401.1142338"
}
},
count {
heavy-atom 28,
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
}
}
}