PC-Compounds ::= {
{
id {
id cid 49789815
},
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
},
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,
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,
10,
10,
11,
11,
12,
13,
13,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
22,
14,
25,
16,
26,
21,
27,
15,
8,
11,
30,
13,
15,
29,
9,
10,
12,
14,
17,
12,
15,
28,
16,
18,
19,
20,
22,
31,
23,
32,
24,
33,
21,
34,
23,
24,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59781, 10, -4 },
{ 30665, 10, -4 },
{ 47986, 10, -4 },
{ 65306, 10, -4 },
{ 64736, 10, -4 },
{ 47986, 10, -4 },
{ 61646, 10, -4 },
{ 51646, 10, -4 },
{ 45768, 10, -4 },
{ 56646, 10, -4 },
{ 48556, 10, -4 },
{ 47986, 10, -4 },
{ 49836, 10, -4 },
{ 56646, 10, -4 },
{ 39326, 10, -4 },
{ 35823, 10, -4 },
{ 56646, 10, -4 },
{ 43958, 10, -4 },
{ 39326, 10, -4 },
{ 47986, 10, -4 },
{ 29945, 10, -4 },
{ 56646, 10, -4 },
{ 34013, 10, -4 },
{ 63848, 10, -4 },
{ 22005, 10, -4 },
{ 56646, 10, -4 },
{ 42659, 10, -4 },
{ 42617, 10, -4 },
{ 70633, 10, -4 },
{ 33301, 10, -4 },
{ 62016, 10, -4 },
{ 4648, 10, -3 },
{ 33956, 10, -4 },
{ 62016, 10, -4 },
{ 30368, 10, -4 },
{ 69512, 10, -4 },
{ 6637, 10, -3 },
{ 58184, 10, -4 },
{ 18905, 10, -4 },
{ 16636, 10, -4 },
{ 25105, 10, -4 },
{ 53546, 10, -4 },
{ 62016, 10, -4 },
{ 59746, 10, -4 }
},
y {
{ 38081, 10, -4 },
{ 42262, 10, -4 },
{ -16397, 10, -4 },
{ -46397, 10, -4 },
{ -6397, 10, -4 },
{ 1448, 10, -3 },
{ -6397, 10, -4 },
{ 23991, 10, -4 },
{ 23991, 10, -4 },
{ 32081, 10, -4 },
{ 8603, 10, -4 },
{ 1448, 10, -3 },
{ -16397, 10, -4 },
{ 41217, 10, -4 },
{ -1397, 10, -4 },
{ -21397, 10, -4 },
{ 31036, 10, -4 },
{ -21397, 10, -4 },
{ 49307, 10, -4 },
{ -31397, 10, -4 },
{ -36397, 10, -4 },
{ 39126, 10, -4 },
{ -31397, 10, -4 },
{ 48262, 10, -4 },
{ 51397, 10, -4 },
{ -21397, 10, -4 },
{ -51397, 10, -4 },
{ 12565, 10, -4 },
{ -3297, 10, -4 },
{ 12565, 10, -4 },
{ 25372, 10, -4 },
{ -18297, 10, -4 },
{ 54971, 10, -4 },
{ -34497, 10, -4 },
{ -34497, 10, -4 },
{ 53277, 10, -4 },
{ 48876, 10, -4 },
{ 57061, 10, -4 },
{ 53919, 10, -4 },
{ -16028, 10, -4 },
{ -24497, 10, -4 },
{ -26767, 10, -4 },
{ -56767, 10, -4 },
{ -54497, 10, -4 },
{ -46028, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
10,
11,
13,
13,
14,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
8,
11,
9,
12,
14,
17,
12,
16,
18,
19,
20,
22,
23,
24,
21,
23,
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 { 498, 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
0018B921B76ED80E67B2C5F7DB95B52867DC15D8E987BCF8AD8E006000280008100000C0005000
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-methoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-p
yrazole-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-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-py
razole-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-methoxyphenyl)-N-(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 "3-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-py
razole-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-methoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1
H-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-methoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-p
yrazole-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/C19H18ClN3O4/c1-25-12-5-6-14(18(9-12)27-3)21-19(2
4)16-10-15(22-23-16)13-8-11(20)4-7-17(13)26-2/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 "IBXCHXAZRIQELZ-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 { 36, 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 "387.0985838"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18ClN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)NC(=O)C2=CC(=NN2)C3=C(C=CC(=C3)Cl)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 "COC1=CC(=C(C=C1)NC(=O)C2=CC(=NN2)C3=C(C=CC(=C3)Cl)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 "387.0985838"
}
},
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
}
}
}