PC-Compounds ::= {
{
id {
id cid 46920354
},
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,
12,
13,
14,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
21,
14,
26,
17,
27,
23,
28,
15,
12,
15,
30,
8,
11,
33,
10,
10,
14,
19,
13,
13,
15,
17,
18,
29,
20,
18,
21,
25,
22,
31,
24,
32,
23,
34,
22,
35,
24,
36,
37,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 {
{ 46175, 10, -4 },
{ 29945, 10, -4 },
{ 28855, 10, -4 },
{ 26324, 10, -4 },
{ 63496, 10, -4 },
{ 46175, 10, -4 },
{ 62926, 10, -4 },
{ 59836, 10, -4 },
{ 43958, 10, -4 },
{ 49836, 10, -4 },
{ 54836, 10, -4 },
{ 46175, 10, -4 },
{ 46746, 10, -4 },
{ 34013, 10, -4 },
{ 54836, 10, -4 },
{ 54836, 10, -4 },
{ 37515, 10, -4 },
{ 54836, 10, -4 },
{ 48025, 10, -4 },
{ 28135, 10, -4 },
{ 46175, 10, -4 },
{ 37515, 10, -4 },
{ 32202, 10, -4 },
{ 42147, 10, -4 },
{ 63496, 10, -4 },
{ 2, 10, 0 },
{ 20195, 10, -4 },
{ 30392, 10, -4 },
{ 40849, 10, -4 },
{ 40806, 10, -4 },
{ 60205, 10, -4 },
{ 54191, 10, -4 },
{ 68822, 10, -4 },
{ 21969, 10, -4 },
{ 32146, 10, -4 },
{ 44669, 10, -4 },
{ 60396, 10, -4 },
{ 68865, 10, -4 },
{ 66596, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 17095, 10, -4 },
{ 14825, 10, -4 },
{ 23295, 10, -4 },
{ 36056, 10, -4 },
{ 32913, 10, -4 },
{ 24728, 10, -4 }
},
y {
{ -55942, 10, -4 },
{ 12356, 10, -4 },
{ -25942, 10, -4 },
{ 46807, 10, -4 },
{ -15942, 10, -4 },
{ -15942, 10, -4 },
{ 4936, 10, -4 },
{ 14446, 10, -4 },
{ 22536, 10, -4 },
{ 14446, 10, -4 },
{ -942, 10, -4 },
{ -25942, 10, -4 },
{ 4936, 10, -4 },
{ 21491, 10, -4 },
{ -10942, 10, -4 },
{ -40942, 10, -4 },
{ -30942, 10, -4 },
{ -30942, 10, -4 },
{ 31672, 10, -4 },
{ 29581, 10, -4 },
{ -45942, 10, -4 },
{ -40942, 10, -4 },
{ 38717, 10, -4 },
{ 39762, 10, -4 },
{ -45942, 10, -4 },
{ 1131, 10, -3 },
{ -30942, 10, -4 },
{ 55942, 10, -4 },
{ 302, 10, -3 },
{ -12842, 10, -4 },
{ -27842, 10, -4 },
{ 3232, 10, -3 },
{ 302, 10, -3 },
{ 28933, 10, -4 },
{ -44042, 10, -4 },
{ 45426, 10, -4 },
{ -51312, 10, -4 },
{ -49042, 10, -4 },
{ -40573, 10, -4 },
{ 17476, 10, -4 },
{ 10662, 10, -4 },
{ 5144, 10, -4 },
{ -25573, 10, -4 },
{ -34042, 10, -4 },
{ -36312, 10, -4 },
{ 53421, 10, -4 },
{ 61606, 10, -4 },
{ 58464, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
10,
11,
12,
12,
14,
16,
16,
17,
19,
20,
21,
23
},
aid2 {
8,
11,
10,
14,
19,
13,
13,
17,
18,
20,
18,
21,
22,
24,
23,
22,
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 { 526, 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 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 '00000371E07B38000400000000000000000000000001600000003060
0000000000000001D000001E02180000000C0E819E2232C692E30400AA0325725000920C002727
0018B921B76ED80E67B2C5F7DB95B52867DC15D8E9879CF8AD8E20004049000910004000809200
122000000000000000'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 "N-(4-chloro-2-methoxy-5-methyl-phenyl)-3-(2,4-dimethoxyphe
nyl)-1H-pyrazole-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 "N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,4-dimethoxyphen
yl)-1H-pyrazole-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 "N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,4-dimeth
oxyphenyl)-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 "N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,4-dimethoxyphen
yl)-1H-pyrazole-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 "N-(4-chloranyl-2-methoxy-5-methyl-phenyl)-3-(2,4-dimethoxy
phenyl)-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 "N-(4-chloro-2-methoxy-5-methyl-phenyl)-3-(2,4-dimethoxyphe
nyl)-1H-pyrazole-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/c1-11-7-16(19(28-4)9-14(11)21)22-20(
25)17-10-15(23-24-17)13-6-5-12(26-2)8-18(13)27-3/h5-10H,1-4H3,(H,22,25)(H,23,2
4)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUZCYWPLSATCSK-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 "CC1=CC(=C(C=C1Cl)OC)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 "CC1=CC(=C(C=C1Cl)OC)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 "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
}
}
}