PC-Compounds ::= {
{
id {
id cid 70680616
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
element {
s,
s,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 3,
value 18
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20,
20,
20,
21,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
19,
22,
22,
23,
28,
12,
13,
10,
11,
14,
17,
18,
18,
20,
45,
22,
24,
21,
27,
12,
33,
34,
13,
35,
36,
37,
38,
39,
40,
15,
16,
17,
41,
18,
42,
19,
43,
44,
21,
46,
47,
26,
24,
25,
28,
29,
48,
49,
30,
50,
31,
32,
51,
52,
53,
54,
55,
31,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 90327, 10, -4 },
{ 119121, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 98418, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 100109, 10, -4 },
{ 105109, 10, -4 },
{ 104176, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 115054, 10, -4 },
{ 98298, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 40611, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 108483, 10, -4 },
{ 109316, 10, -4 },
{ 2866, 10, -3 },
{ 114622, 10, -4 },
{ 12107, 10, -3 },
{ 93282, 10, -4 },
{ 94654, 10, -4 },
{ 103314, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ -12875, 10, -4 },
{ -2782, 10, -3 },
{ -11058, 10, -4 },
{ 47125, 10, -4 },
{ 27125, 10, -4 },
{ -2875, 10, -4 },
{ -2875, 10, -4 },
{ -13808, 10, -4 },
{ -27875, 10, -4 },
{ 32125, 10, -4 },
{ 32125, 10, -4 },
{ 42125, 10, -4 },
{ 42125, 10, -4 },
{ 17125, 10, -4 },
{ 12125, 10, -4 },
{ 12125, 10, -4 },
{ 2125, 10, -4 },
{ 2125, 10, -4 },
{ -2875, 10, -4 },
{ -12875, 10, -4 },
{ -17875, 10, -4 },
{ -17875, 10, -4 },
{ -29899, 10, -4 },
{ -21239, 10, -4 },
{ -39035, 10, -4 },
{ -12875, 10, -4 },
{ -32875, 10, -4 },
{ -20194, 10, -4 },
{ -47125, 10, -4 },
{ -17875, 10, -4 },
{ -27875, 10, -4 },
{ -42875, 10, -4 },
{ 33202, 10, -4 },
{ 26299, 10, -4 },
{ 26299, 10, -4 },
{ 33202, 10, -4 },
{ 47951, 10, -4 },
{ 41048, 10, -4 },
{ 41048, 10, -4 },
{ 47951, 10, -4 },
{ 15225, 10, -4 },
{ 15225, 10, -4 },
{ -3952, 10, -4 },
{ 2951, 10, -4 },
{ 225, 10, -4 },
{ -18701, 10, -4 },
{ -11798, 10, -4 },
{ -43495, 10, -4 },
{ -35568, 10, -4 },
{ -6675, 10, -4 },
{ -26379, 10, -4 },
{ -21694, 10, -4 },
{ -43481, 10, -4 },
{ -52141, 10, -4 },
{ -50769, 10, -4 },
{ -14775, 10, -4 },
{ -30975, 10, -4 },
{ -42875, 10, -4 },
{ -49075, 10, -4 },
{ -42875, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
8,
9,
9,
14,
14,
15,
16,
21,
23,
26,
27,
30
},
aid2 {
22,
23,
17,
18,
22,
24,
21,
27,
15,
16,
17,
18,
26,
24,
30,
31,
31
}
}
}
}
}
},
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 { 559, 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 9
},
{
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 1
},
{
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 9
},
{
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 '00000371E07BA1006000000000000000000000000001600000002C58
B000000000000001F800001F04100000000808E5D606B3F193C81408A4012662640082F1A9610A
380998B43864988A60E2E0D9D1972408689002D8C8271080000000000000000000000000000000
000000000000000000'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 "6-[[5-ethyl-4-((18F)fluoranylmethyl)thiazol-2-yl]sulfanylm
ethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine"
},
{
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 "6-[[[5-ethyl-4-((18F)fluoranylmethyl)-2-thiazolyl]thio]met
hyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine"
},
{
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 "6-[[5-ethyl-4-((18F)fluoranylmethyl)-1,3-thiazo
l-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-y
lpyridin-2-amine"
},
{
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 "6-[[5-ethyl-4-((18F)fluoranylmethyl)-1,3-thiazol-2-yl]sulf
anylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine"
},
{
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 "6-[[5-ethyl-4-((18F)fluoranylmethyl)-1,3-thiazol-2-yl]sulf
anylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine"
},
{
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 "[6-[[[5-ethyl-4-((18F)fluoranylmethyl)thiazol-2-yl]thio]me
thyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H28FN5OS2/c1-3-21-20(13-24)28-23(32-21)31-15-1
8-11-19(29-7-9-30-10-8-29)12-22(27-18)25-14-17-6-4-5-16(2)26-17/h4-6,11-12H,3,
7-10,13-15H2,1-2H3,(H,25,27)/i24-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OJWQJNHSFUJYHV-MIGPCILRSA-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 "472.174465"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28FN5OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)C[
18F]"
},
{
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 { 117, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.174465"
}
},
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 1,
covalent-unit 1,
tautomers -1
}
}
}