PC-Compounds ::= {
{
id {
id cid 70702462
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 1,
value 18
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26
},
aid2 {
24,
12,
8,
9,
12,
6,
20,
22,
6,
19,
24,
26,
10,
27,
28,
16,
17,
29,
11,
13,
12,
15,
14,
30,
18,
19,
18,
31,
32,
33,
34,
35,
36,
37,
38,
20,
21,
39,
40,
41,
23,
24,
25,
42,
26,
43,
44
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
44
},
conformers {
{
x {
{ 3808, 10, -3 },
{ 104212, 10, -4 },
{ 106941, 10, -4 },
{ 49836, 10, -4 },
{ 64617, 10, -4 },
{ 54836, 10, -4 },
{ 24067, 10, -4 },
{ 101105, 10, -4 },
{ 116941, 10, -4 },
{ 91643, 10, -4 },
{ 91643, 10, -4 },
{ 101105, 10, -4 },
{ 82983, 10, -4 },
{ 74323, 10, -4 },
{ 82983, 10, -4 },
{ 121941, 10, -4 },
{ 121941, 10, -4 },
{ 74323, 10, -4 },
{ 65662, 10, -4 },
{ 56527, 10, -4 },
{ 54448, 10, -4 },
{ 3989, 10, -3 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 98595, 10, -4 },
{ 106479, 10, -4 },
{ 123141, 10, -4 },
{ 82983, 10, -4 },
{ 82983, 10, -4 },
{ 116572, 10, -4 },
{ 125041, 10, -4 },
{ 127311, 10, -4 },
{ 127311, 10, -4 },
{ 125041, 10, -4 },
{ 116572, 10, -4 },
{ 68953, 10, -4 },
{ 60512, 10, -4 },
{ 53159, 10, -4 },
{ 48383, 10, -4 },
{ 39467, 10, -4 },
{ 23356, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ -23548, 10, -4 },
{ 23548, 10, -4 },
{ 5996, 10, -4 },
{ -7368, 10, -4 },
{ -13949, 10, -4 },
{ -16028, 10, -4 },
{ -13368, 10, -4 },
{ -2051, 10, -4 },
{ 5996, 10, -4 },
{ 996, 10, -4 },
{ 10996, 10, -4 },
{ 14043, 10, -4 },
{ -4004, 10, -4 },
{ 996, 10, -4 },
{ 15996, 10, -4 },
{ -2664, 10, -4 },
{ 14656, 10, -4 },
{ 10996, 10, -4 },
{ -4004, 10, -4 },
{ 63, 10, -4 },
{ 9845, 10, -4 },
{ -6323, 10, -4 },
{ 2813, 10, -4 },
{ -14413, 10, -4 },
{ 3858, 10, -4 },
{ -4232, 10, -4 },
{ -772, 10, -3 },
{ -5144, 10, -4 },
{ 5996, 10, -4 },
{ -10204, 10, -4 },
{ 22196, 10, -4 },
{ -5764, 10, -4 },
{ -8034, 10, -4 },
{ 436, 10, -4 },
{ 11556, 10, -4 },
{ 20026, 10, -4 },
{ 17756, 10, -4 },
{ 14096, 10, -4 },
{ 11134, 10, -4 },
{ 15909, 10, -4 },
{ 8556, 10, -4 },
{ 7829, 10, -4 },
{ 9522, 10, -4 },
{ -3584, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
7,
10,
10,
11,
13,
14,
15,
19,
22,
22,
23,
25
},
aid2 {
6,
20,
6,
19,
24,
26,
11,
13,
15,
14,
18,
18,
20,
23,
24,
25,
26
}
}
}
}
}
},
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 { 532, 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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA100000000000000000000000000000162C000003C40
0000000000005801F000001F00080000000C28C19E0C3EC093081000AA03357754008284243512
2018D8213874D80860F2C09591942108608600C8C9871C88C08EC0000200001000008000040000
200000000000000000'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 "5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2
-isopropyl-isoindolin-1-one"
},
{
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 "5-[1-(2-(18F)fluoranyl-3-pyridinyl)-5-methyl-4-triazolyl]-
2-propan-2-yl-3H-isoindol-1-one"
},
{
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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyltri
azol-4-yl]-2-propan-2-yl-3H-isoindol-1-one"
},
{
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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyltriazol-4-yl]-
2-propan-2-yl-3H-isoindol-1-one"
},
{
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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyl-1,2,3-triazol
-4-yl]-2-propan-2-yl-3H-isoindol-1-one"
},
{
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 "5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2
-isopropyl-isoindolin-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)
26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3/i20-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUWMBBZBDLJVHD-LRFGSCOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "350.152073"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18FN5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(N=NN1C2=C(N=CC=C2)[18F])C3=CC4=C(C=C3)C(=O)N(C4)C(C)C"
},
{
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 { 639, 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 "350.152073"
}
},
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 1,
covalent-unit 1,
tautomers -1
}
}
}