PC-Compounds ::= {
{
id {
id cid 1475595
},
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
},
element {
cl,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
11,
11,
12,
13,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
24,
14,
17,
7,
10,
14,
11,
17,
29,
8,
13,
31,
32,
33,
19,
10,
12,
13,
15,
12,
14,
25,
16,
26,
27,
28,
19,
30,
18,
20,
21,
34,
22,
35,
23,
36,
24,
37,
24,
38
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 90327, 10, -4 },
{ 71962, 10, -4 },
{ 100109, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 98418, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 105109, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 49272, 10, -4 },
{ 99706, 10, -4 },
{ 8572, 10, -3 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 111275, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 3155, 10, -3 },
{ -1845, 10, -3 },
{ 1655, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ 11495, 10, -4 },
{ -2845, 10, -3 },
{ 13574, 10, -4 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -1845, 10, -3 },
{ -2517, 10, -4 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 4914, 10, -4 },
{ 2655, 10, -3 },
{ 1155, 10, -3 },
{ 3155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 775, 10, -3 },
{ -23819, 10, -4 },
{ -2155, 10, -3 },
{ -13081, 10, -4 },
{ -155, 10, -3 },
{ -8582, 10, -4 },
{ 15644, 10, -4 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ 4266, 10, -4 },
{ 2965, 10, -3 },
{ 535, 10, -3 },
{ 3775, 10, -3 },
{ 1345, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
8,
9,
9,
11,
11,
13,
16,
18,
18,
20,
21,
22,
23
},
aid2 {
10,
14,
8,
13,
19,
10,
12,
12,
14,
16,
19,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 595, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371C07BB0000400000000000000000000000001600000003040
0000000000000001C000001E02180000000C0AC19E243E8092E30000AA03357750009204002487
001AB921B066D80860B281D7F194A508609C0088C9871888008E04000000000000000800000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl)-3-pyridyl]-4
-chloro-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl)-3-pyridinyl]
-4-chlorobenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl
)pyridin-3-yl]-4-chlorobenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-amino-6-methyl-2-oxo-5-(1H-pyrazol-5-yl)pyridin-3-yl]
-4-chlorobenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-azanyl-6-methyl-2-oxidanylidene-5-(1H-pyrazol-5-yl)py
ridin-3-yl]-4-chloranyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-amino-2-keto-6-methyl-5-(1H-pyrazol-5-yl)-3-pyridyl]-
4-chloro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H14ClN5O2/c1-9-12(13-6-7-19-21-13)8-14(16(24)2
2(9)18)20-15(23)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3,(H,19,21)(H,20,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JYBOIYVOUXORRF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.0836024"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.77"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C(=O)N1N)NC(=O)C2=CC=C(C=C2)Cl)C3=CC=NN3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=C(C(=O)N1N)NC(=O)C2=CC=C(C=C2)Cl)C3=CC=NN3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.0836024"
}
},
count {
heavy-atom 24,
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
}
}
}