PC-Compounds ::= {
{
id {
id cid 68225767
},
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
},
element {
f,
o,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
24,
24,
25,
26,
27,
28,
30,
30,
30,
31
},
aid2 {
27,
23,
14,
15,
16,
12,
15,
13,
22,
36,
23,
30,
42,
25,
28,
22,
31,
26,
47,
48,
29,
31,
29,
50,
51,
13,
14,
18,
32,
17,
19,
20,
23,
24,
25,
33,
34,
35,
21,
37,
21,
38,
39,
26,
27,
40,
41,
29,
28,
43,
44,
45,
46,
49
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 18,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 83906, 10, -4 },
{ 4, 10, 0 },
{ 4866, 10, -3 },
{ 58122, 10, -4 },
{ 78958, 10, -4 },
{ 25, 10, -1 },
{ 57657, 10, -4 },
{ 93958, 10, -4 },
{ 88958, 10, -4 },
{ 108959, 10, -4 },
{ 108959, 10, -4 },
{ 63958, 10, -4 },
{ 73958, 10, -4 },
{ 58122, 10, -4 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 61229, 10, -4 },
{ 78958, 10, -4 },
{ 4, 10, 0 },
{ 3134, 10, -3 },
{ 3134, 10, -3 },
{ 88958, 10, -4 },
{ 35, 10, -1 },
{ 71014, 10, -4 },
{ 54551, 10, -4 },
{ 93958, 10, -4 },
{ 74121, 10, -4 },
{ 67442, 10, -4 },
{ 103959, 10, -4 },
{ 2, 10, 0 },
{ 103959, 10, -4 },
{ 70858, 10, -4 },
{ 84328, 10, -4 },
{ 82058, 10, -4 },
{ 73589, 10, -4 },
{ 75858, 10, -4 },
{ 4, 10, 0 },
{ 2597, 10, -3 },
{ 2597, 10, -3 },
{ 75155, 10, -4 },
{ 48484, 10, -4 },
{ 219, 10, -2 },
{ 69368, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 92058, 10, -4 },
{ 82758, 10, -4 },
{ 107059, 10, -4 },
{ 115159, 10, -4 },
{ 105859, 10, -4 }
},
y {
{ 28576, 10, -4 },
{ 24714, 10, -4 },
{ 2394, 10, -4 },
{ -10654, 10, -4 },
{ -11267, 10, -4 },
{ 16054, 10, -4 },
{ 31894, 10, -4 },
{ -2606, 10, -4 },
{ -28587, 10, -4 },
{ -11267, 10, -4 },
{ -28587, 10, -4 },
{ -2606, 10, -4 },
{ -2606, 10, -4 },
{ 5441, 10, -4 },
{ -7606, 10, -4 },
{ 7394, 10, -4 },
{ 14946, 10, -4 },
{ 6054, 10, -4 },
{ -12606, 10, -4 },
{ 2394, 10, -4 },
{ -7606, 10, -4 },
{ -11267, 10, -4 },
{ 16054, 10, -4 },
{ 17008, 10, -4 },
{ 22389, 10, -4 },
{ -19927, 10, -4 },
{ 26514, 10, -4 },
{ 33956, 10, -4 },
{ -19927, 10, -4 },
{ 24714, 10, -4 },
{ -2606, 10, -4 },
{ -7976, 10, -4 },
{ 2954, 10, -4 },
{ 11423, 10, -4 },
{ 9154, 10, -4 },
{ -16636, 10, -4 },
{ -18806, 10, -4 },
{ 5494, 10, -4 },
{ -10706, 10, -4 },
{ 12394, 10, -4 },
{ 21111, 10, -4 },
{ 10684, 10, -4 },
{ 3985, 10, -3 },
{ 27814, 10, -4 },
{ 30084, 10, -4 },
{ 21614, 10, -4 },
{ -33956, 10, -4 },
{ -28587, 10, -4 },
{ 2763, 10, -4 },
{ -28587, 10, -4 },
{ -33956, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
4,
7,
7,
8,
8,
10,
10,
12,
13,
15,
16,
17,
17,
19,
20,
22,
24,
26,
27
},
aid2 {
14,
15,
16,
12,
15,
25,
28,
22,
31,
29,
31,
14,
5,
19,
20,
24,
25,
21,
21,
26,
27,
29,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 628, 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 4
},
{
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 5
},
{
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 '00000371E07BE1000000000000000000000000000001600000002C58
B000000000005801FE00001F00100000000C28C19F0C3FF09FCC1800A8033777740082802D3712
A009D8A1B874D88868F2C0DDF1942508689202C8C9A71888800E00000000000000000000000000
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 "2-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fl
uoro-3-pyridyl)-N-methyl-imidazo[1,2-a]pyridine-5-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-[(1S)-1-[(5,6-diamino-4-pyrimidinyl)amino]ethyl]-3-(5-fl
uoro-3-pyridinyl)-N-methyl-5-imidazo[1,2-a]pyridinecarboxamide"
},
{
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-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-
3-(5-fluoropyridin-3-yl)-N-methylimidazo[1,2-a]pyridine-5-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-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fl
uoropyridin-3-yl)-N-methylimidazo[1,2-a]pyridine-5-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-[(1S)-1-[[5,6-bis(azanyl)pyrimidin-4-yl]amino]ethyl]-3-(
5-fluoranylpyridin-3-yl)-N-methyl-imidazo[1,2-a]pyridine-5-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-[(1S)-1-[(5,6-diaminopyrimidin-4-yl)amino]ethyl]-3-(5-fl
uoro-3-pyridyl)-N-methyl-imidazo[1,2-a]pyridine-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20FN9O/c1-10(28-19-15(22)18(23)26-9-27-19)16-
17(11-6-12(21)8-25-7-11)30-13(20(31)24-2)4-3-5-14(30)29-16/h3-10H,22H2,1-2H3,(
H,24,31)(H3,23,26,27,28)/t10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GTTLJKAPLSIMDF-JTQLQIEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "421.17748446"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20FN9O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=C(N2C(=N1)C=CC=C2C(=O)NC)C3=CC(=CN=C3)F)NC4=NC=NC(=C
4N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=C(N2C(=N1)C=CC=C2C(=O)NC)C3=CC(=CN=C3)F)NC4=NC=
NC(=C4N)N"
},
{
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 { 149, 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 "421.17748446"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}