PC-Compounds ::= {
{
id {
id cid 46920341
},
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
},
element {
cl,
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,
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,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
24,
12,
25,
18,
26,
16,
7,
10,
29,
13,
16,
30,
9,
9,
12,
14,
11,
11,
16,
27,
17,
15,
20,
19,
28,
21,
22,
18,
31,
19,
32,
23,
33,
24,
34,
35,
36,
37,
24,
38,
39,
40,
41,
42,
43,
44
},
order {
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 47014, 10, -4 },
{ 64334, 10, -4 },
{ 57524, 10, -4 },
{ 69334, 10, -4 },
{ 43511, 10, -4 },
{ 72425, 10, -4 },
{ 64334, 10, -4 },
{ 64334, 10, -4 },
{ 59334, 10, -4 },
{ 56244, 10, -4 },
{ 55674, 10, -4 },
{ 37634, 10, -4 },
{ 72995, 10, -4 },
{ 41701, 10, -4 },
{ 53457, 10, -4 },
{ 55674, 10, -4 },
{ 64334, 10, -4 },
{ 72995, 10, -4 },
{ 27688, 10, -4 },
{ 35823, 10, -4 },
{ 51646, 10, -4 },
{ 2181, 10, -3 },
{ 25878, 10, -4 },
{ 38354, 10, -4 },
{ 72995, 10, -4 },
{ 50348, 10, -4 },
{ 78364, 10, -4 },
{ 72979, 10, -4 },
{ 4099, 10, -3 },
{ 50305, 10, -4 },
{ 78364, 10, -4 },
{ 25167, 10, -4 },
{ 38345, 10, -4 },
{ 52294, 10, -4 },
{ 57812, 10, -4 },
{ 50998, 10, -4 },
{ 15644, 10, -4 },
{ 35254, 10, -4 },
{ 32984, 10, -4 },
{ 41454, 10, -4 },
{ 69895, 10, -4 },
{ 78364, 10, -4 },
{ 76095, 10, -4 }
},
y {
{ 49897, 10, -4 },
{ -14897, 10, -4 },
{ -44897, 10, -4 },
{ 27717, 10, -4 },
{ 10491, 10, -4 },
{ 17536, 10, -4 },
{ 981, 10, -4 },
{ -14897, 10, -4 },
{ -4897, 10, -4 },
{ 10491, 10, -4 },
{ 981, 10, -4 },
{ -19897, 10, -4 },
{ 25626, 10, -4 },
{ -19897, 10, -4 },
{ 34762, 10, -4 },
{ 18582, 10, -4 },
{ -29897, 10, -4 },
{ -34897, 10, -4 },
{ -29897, 10, -4 },
{ 24581, 10, -4 },
{ 42852, 10, -4 },
{ 35807, 10, -4 },
{ 32671, 10, -4 },
{ 41807, 10, -4 },
{ -19897, 10, -4 },
{ -49897, 10, -4 },
{ -935, 10, -4 },
{ -16797, 10, -4 },
{ 15507, 10, -4 },
{ 11872, 10, -4 },
{ -32997, 10, -4 },
{ -32997, 10, -4 },
{ 18917, 10, -4 },
{ 48516, 10, -4 },
{ 29641, 10, -4 },
{ 36455, 10, -4 },
{ 41973, 10, -4 },
{ 32023, 10, -4 },
{ -14528, 10, -4 },
{ -22997, 10, -4 },
{ -25266, 10, -4 },
{ -55266, 10, -4 },
{ -52997, 10, -4 },
{ -44528, 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,
13,
14,
15,
17,
18,
20,
21,
23
},
aid2 {
7,
10,
9,
12,
14,
11,
11,
17,
15,
20,
19,
21,
18,
19,
23,
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 { 481, 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 4
},
{
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 5
},
{
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 '00000371E07B30000400000000000000000000000001600000003060
0000000000000001D000001E02180000000C0E819E2232C692E30400AA0325725000920C002727
0018B921B66ED80C67B2C5F7DB94B52867DC15C8E9879CF8AD8E20004028000A00004000805000
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 "N-(4-chloro-2-methyl-phenyl)-3-(2,4-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 "N-(4-chloro-2-methylphenyl)-3-(2,4-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 "N-(4-chloro-2-methylphenyl)-3-(2,4-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 "N-(4-chloro-2-methylphenyl)-3-(2,4-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 "N-(4-chloranyl-2-methyl-phenyl)-3-(2,4-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 "N-(4-chloro-2-methyl-phenyl)-3-(2,4-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/C19H18ClN3O3/c1-11-8-12(20)4-7-15(11)21-19(24)17-
10-16(22-23-17)14-6-5-13(25-2)9-18(14)26-3/h4-10H,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 "XZSKJHDPTJJLCW-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 "371.1036691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)Cl)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=C(C=CC(=C1)Cl)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 { 762, 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 "371.1036691"
}
},
count {
heavy-atom 26,
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
}
}
}