PC-Compounds ::= {
{
id {
id cid 68051290
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
f,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
36,
36,
36,
37,
38
},
aid2 {
33,
20,
29,
22,
10,
18,
22,
12,
15,
28,
11,
21,
31,
17,
29,
54,
19,
30,
56,
15,
35,
11,
39,
40,
41,
42,
13,
23,
16,
24,
16,
17,
20,
19,
43,
44,
45,
32,
46,
47,
25,
26,
36,
48,
49,
27,
25,
50,
26,
51,
52,
53,
33,
34,
35,
55,
57,
58,
37,
38,
59,
60,
61,
62,
63,
64,
37,
38,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 106882, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 115942, 10, -4 },
{ 45981, 10, -4 },
{ 47271, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 106882, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 61209, 10, -4 },
{ 115942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 51322, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 89282, 10, -4 },
{ 102836, 10, -4 },
{ 110818, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 77331, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 1213, 10, -2 },
{ 6535, 10, -3 },
{ 40611, 10, -4 },
{ 122051, 10, -4 },
{ 118033, 10, -4 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 31951, 10, -4 },
{ 48222, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 6001, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ -5173, 10, -4 },
{ 60173, 10, -4 },
{ -20173, 10, -4 },
{ -20173, 10, -4 },
{ 44827, 10, -4 },
{ -45173, 10, -4 },
{ 44618, 10, -4 },
{ 24827, 10, -4 },
{ 46498, 10, -4 },
{ -30173, 10, -4 },
{ -35173, 10, -4 },
{ 39827, 10, -4 },
{ 44827, 10, -4 },
{ 44827, 10, -4 },
{ 39827, 10, -4 },
{ 39827, 10, -4 },
{ 3948, 10, -3 },
{ -15173, 10, -4 },
{ 29827, 10, -4 },
{ 54827, 10, -4 },
{ -50173, 10, -4 },
{ -15173, 10, -4 },
{ 29827, 10, -4 },
{ 54827, 10, -4 },
{ 24827, 10, -4 },
{ 59827, 10, -4 },
{ -5173, 10, -4 },
{ 54545, 10, -4 },
{ 55035, 10, -4 },
{ 14827, 10, -4 },
{ -50173, 10, -4 },
{ -20173, 10, -4 },
{ -173, 10, -4 },
{ -173, 10, -4 },
{ 55575, 10, -4 },
{ -60173, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ -35999, 10, -4 },
{ -29097, 10, -4 },
{ -29347, 10, -4 },
{ -3625, 10, -3 },
{ 33627, 10, -4 },
{ 34782, 10, -4 },
{ 3469, 10, -3 },
{ -10424, 10, -4 },
{ -10424, 10, -4 },
{ -44347, 10, -4 },
{ -5125, 10, -3 },
{ 26727, 10, -4 },
{ 57927, 10, -4 },
{ 18627, 10, -4 },
{ 66027, 10, -4 },
{ 41498, 10, -4 },
{ 59159, 10, -4 },
{ 27927, 10, -4 },
{ 53974, 10, -4 },
{ 60872, 10, -4 },
{ -55543, 10, -4 },
{ -53273, 10, -4 },
{ -44804, 10, -4 },
{ -14804, 10, -4 },
{ -23273, 10, -4 },
{ -25543, 10, -4 },
{ -3273, 10, -4 },
{ 60945, 10, -4 },
{ -60173, 10, -4 },
{ -66373, 10, -4 },
{ -60173, 10, -4 },
{ 12927, 10, -4 },
{ 12927, 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 {
5,
5,
5,
9,
9,
12,
13,
13,
14,
14,
15,
19,
20,
23,
24,
27,
27,
28,
30,
30,
33,
34
},
aid2 {
12,
15,
28,
15,
35,
23,
16,
24,
16,
20,
19,
25,
26,
25,
26,
33,
34,
35,
37,
38,
37,
38
}
}
}
}
}
},
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 { 775, 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 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 '00000371F07BB1000000000000000000000000000001600000003C78
81000000000058B1F400001F00100000000C0CC19F0E3FF69FCC1C00A8033777740082882D3532
A009D8A13E7CD98C6EF2C4BD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000
100000000000000000'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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py
ridin-8-yl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-benzamide"
},
{
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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a
]pyridinyl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluorobenzamide"
},
{
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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1
,2-a]pyridin-8-yl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]
-2-fluorobenzamide"
},
{
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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py
ridin-8-yl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluorobenzamide"
},
{
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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py
ridin-8-yl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoranyl-benzamide"
},
{
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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py
ridin-8-yl]amino]-N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33FN6O2/c1-4-34(3)14-15-35(5-2)29(37)23-8-7-2
2(17-24(23)30)33-25-9-10-26(36-13-12-32-28(25)36)20-6-11-27-21(16-20)18-31-19-
38-27/h6-13,16-17,31,33H,4-5,14-15,18-19H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHGALQFMGQNBLF-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 { 45, 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 "516.26490248"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33FN6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C)CCN(CC)C(=O)C1=C(C=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5
=C(C=C4)OCNC5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C)CCN(CC)C(=O)C1=C(C=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5
=C(C=C4)OCNC5)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 { 741, 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 "516.26490248"
}
},
count {
heavy-atom 38,
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
}
}
}