PC-Compounds ::= {
{
id {
id cid 16025835
},
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,
46,
47,
48,
49
},
element {
s,
f,
f,
o,
o,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
25,
25,
26,
26,
26,
27,
28,
28,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
13,
20,
27,
29,
21,
26,
17,
24,
8,
12,
13,
17,
33,
12,
14,
13,
14,
24,
25,
41,
16,
15,
18,
19,
17,
34,
22,
35,
23,
36,
24,
37,
38,
22,
23,
39,
40,
27,
28,
32,
42,
43,
30,
29,
44,
31,
31,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
46,
47,
48,
49
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 10592, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 90084, 10, -4 },
{ 9592, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 9201, 10, -3 },
{ 9201, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 49272, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ 6953, 10, -4 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 23047, 10, -4 },
{ 15, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 55, 10, -1 },
{ 1059, 10, -4 },
{ 2894, 10, -3 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ -219, 10, -2 },
{ 48923, 10, -4 },
{ 55826, 10, -4 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -612, 10, -2 },
{ 60369, 10, -4 },
{ 581, 10, -2 },
{ 49631, 10, -4 }
},
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,
7,
8,
9,
9,
10,
10,
12,
15,
15,
16,
18,
19,
21,
21,
25,
25,
27,
28,
29,
30
},
aid2 {
8,
12,
13,
17,
12,
14,
13,
14,
16,
18,
19,
17,
22,
23,
22,
23,
27,
28,
30,
29,
31,
31
}
}
}
}
}
},
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 { 828, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 '00000371E07BB1804000000000000000000000000001000000003060
80000000000040014000001F04180000000C0CA5D80AB3C682E20408A802277274008218016122
101FA800266CD88C26A2C4B19B863828E4D411C8E84790D0000E20000000000000004000000000
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-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]thio]acetamide"
},
{
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-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo
-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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-[2,5-bis(fluoranyl)phenyl]-2-[[2-(4-ethoxyphenyl)-7-oxid
anylidene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]ethanamide"
},
{
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-(2,5-difluorophenyl)-2-[(7-keto-2-p-phenetyl-6H-pyrazolo
[1,5-a][1,3,5]triazin-4-yl)thio]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H17F2N5O3S/c1-2-31-14-6-3-12(4-7-14)20-25-17-1
0-18(29)27-28(17)21(26-20)32-11-19(30)24-16-9-13(22)5-8-15(16)23/h3-10H,2,11H2
,1H3,(H,24,30)(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SPFBFHIKDVTYOA-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 { 29, 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 "457.10201692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H17F2N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=C(C=CC(=C
4)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=C(C=CC(=C
4)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 "2021.10.14"
},
value fval { 121, 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 "457.10201692"
}
},
count {
heavy-atom 32,
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
}
}
}