PC-Compounds ::= {
{
id {
id cid 46920213
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
19,
22,
14,
25,
18,
26,
15,
10,
15,
28,
8,
9,
30,
11,
12,
15,
14,
16,
12,
13,
27,
20,
21,
17,
19,
29,
18,
31,
19,
22,
32,
23,
33,
24,
24,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 65306, 10, -4 },
{ 2, 10, 0 },
{ 30665, 10, -4 },
{ 47986, 10, -4 },
{ 65306, 10, -4 },
{ 47986, 10, -4 },
{ 64736, 10, -4 },
{ 61646, 10, -4 },
{ 56646, 10, -4 },
{ 47986, 10, -4 },
{ 51646, 10, -4 },
{ 48556, 10, -4 },
{ 45768, 10, -4 },
{ 39326, 10, -4 },
{ 56646, 10, -4 },
{ 56646, 10, -4 },
{ 39326, 10, -4 },
{ 47986, 10, -4 },
{ 56646, 10, -4 },
{ 35823, 10, -4 },
{ 49836, 10, -4 },
{ 29945, 10, -4 },
{ 43958, 10, -4 },
{ 34013, 10, -4 },
{ 22005, 10, -4 },
{ 39326, 10, -4 },
{ 42659, 10, -4 },
{ 42617, 10, -4 },
{ 62016, 10, -4 },
{ 70633, 10, -4 },
{ 33956, 10, -4 },
{ 33301, 10, -4 },
{ 56002, 10, -4 },
{ 4648, 10, -3 },
{ 30368, 10, -4 },
{ 18905, 10, -4 },
{ 16636, 10, -4 },
{ 25105, 10, -4 },
{ 36226, 10, -4 },
{ 33956, 10, -4 },
{ 42426, 10, -4 }
},
y {
{ -35352, 10, -4 },
{ 39126, 10, -4 },
{ -15352, 10, -4 },
{ -45352, 10, -4 },
{ -5352, 10, -4 },
{ -5352, 10, -4 },
{ 15526, 10, -4 },
{ 25036, 10, -4 },
{ 9648, 10, -4 },
{ -15352, 10, -4 },
{ 25036, 10, -4 },
{ 15526, 10, -4 },
{ 33126, 10, -4 },
{ -20352, 10, -4 },
{ -352, 10, -4 },
{ -20352, 10, -4 },
{ -30352, 10, -4 },
{ -35352, 10, -4 },
{ -30352, 10, -4 },
{ 32081, 10, -4 },
{ 42262, 10, -4 },
{ 40171, 10, -4 },
{ 50352, 10, -4 },
{ 49307, 10, -4 },
{ -20352, 10, -4 },
{ -50352, 10, -4 },
{ 1361, 10, -3 },
{ -2252, 10, -4 },
{ -17252, 10, -4 },
{ 1361, 10, -3 },
{ -33452, 10, -4 },
{ 26417, 10, -4 },
{ 4291, 10, -3 },
{ 56016, 10, -4 },
{ 54323, 10, -4 },
{ -14983, 10, -4 },
{ -23452, 10, -4 },
{ -25722, 10, -4 },
{ -44983, 10, -4 },
{ -53452, 10, -4 },
{ -55722, 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,
10,
10,
11,
13,
13,
14,
16,
17,
18,
20,
21,
22,
23
},
aid2 {
8,
9,
11,
12,
14,
16,
12,
20,
21,
17,
19,
18,
19,
22,
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 { 485, 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 '00000371C07B30000600000000000000000000000001600000003060
0000000000000001D000001E02180000000C0E819E2232C692E30400AA0325725000920C002727
4018B921B76FD80E67B3C5F7DB95B52865DC15D8E987BCE88C8E006000280200180000C0005004
003000000000000000'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-(5-chloro-2,4-dimethoxy-phenyl)-3-(3-chlorophenyl)-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-(5-chloro-2,4-dimethoxyphenyl)-3-(3-chlorophenyl)-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-(5-chloro-2,4-dimethoxyphenyl)-3-(3-chlorophenyl)
-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-(5-chloro-2,4-dimethoxyphenyl)-3-(3-chlorophenyl)-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-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(3-chlorophenyl)-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-(5-chloro-2,4-dimethoxy-phenyl)-3-(3-chlorophenyl)-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/C18H15Cl2N3O3/c1-25-16-9-17(26-2)14(7-12(16)20)21
-18(24)15-8-13(22-23-15)10-4-3-5-11(19)6-10/h3-9H,1-2H3,(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 "SSBKAQFTRIMVGO-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 { 42, 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 "391.0490467"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15Cl2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.2"
},
{
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=C1NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)Cl)Cl)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=C1NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)Cl)Cl)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 "391.0490467"
}
},
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
}
}
}