PC-Compounds ::= {
{
id {
id cid 69096380
},
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
},
element {
f,
f,
f,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
17,
17,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
22,
22,
22,
16,
16,
19,
22,
10,
14,
31,
9,
11,
35,
14,
26,
21,
15,
17,
13,
15,
14,
16,
20,
18,
21,
30,
18,
32,
33,
23,
24,
25,
34,
36,
27,
37,
28,
38,
26,
39,
40,
29,
41,
29,
42,
43
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 98744, 10, -4 },
{ 54641, 10, -4 },
{ 10458, 10, -3 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 98744, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 31951, 10, -4 },
{ 10067, 10, -3 },
{ 10067, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -616, 10, -3 },
{ 75, 10, -2 },
{ 1116, 10, -3 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 14453, 10, -4 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 30547, 10, -4 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 63, 10, -2 },
{ 63, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 8559, 10, -4 },
{ 3644, 10, -3 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
17,
19,
19,
20,
23,
24,
25,
27,
28
},
aid2 {
9,
11,
14,
26,
21,
15,
17,
13,
15,
14,
20,
18,
21,
18,
23,
24,
25,
27,
28,
26,
29,
29
}
}
}
}
}
},
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 { 569, 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 7
},
{
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 4
},
{
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 '00000371C07BA1800000000000000000000000000001600000003C60
8000000000005801FC00001F00180000000C08C19E143DF0F3EB1000AA03377774009284293582
2019F9213864D88820FAC0DDD184A588689C02C8C9E71881000E08000000040200001000000008
040000000000000000'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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(trifluoromethyl)pyrid
ine-3-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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(trifluoromethyl)-3-py
ridinecarboxamide"
},
{
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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(
trifluoromethyl)pyridine-3-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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(trifluoromethyl)pyrid
ine-3-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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(trifluoromethyl)pyrid
ine-3-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 "2-(1H-indazol-6-ylamino)-N-phenyl-N-(trifluoromethyl)nicot
inamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H14F3N5O/c21-20(22,23)28(15-5-2-1-3-6-15)19(29
)16-7-4-10-24-18(16)26-14-9-8-13-12-25-27-17(13)11-14/h1-12H,(H,24,26)(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUXRXZRJVJGZQY-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 { 51, 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 "397.11504457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H14F3N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)N(C(=O)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4)C(F)
(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)N(C(=O)C2=C(N=CC=C2)NC3=CC4=C(C=C3)C=NN4)C(F)
(F)F"
},
{
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 { 739, 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 "397.11504457"
}
},
count {
heavy-atom 29,
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
}
}
}