PC-Compounds ::= {
{
id {
id cid 68051178
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
14,
20,
29,
8,
13,
21,
11,
20,
39,
15,
23,
43,
13,
22,
29,
30,
31,
9,
16,
12,
17,
11,
12,
14,
32,
33,
34,
15,
18,
19,
19,
35,
18,
36,
37,
38,
40,
41,
22,
42,
44,
24,
25,
27,
45,
28,
46,
27,
28,
29,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 98222, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 107282, 10, -4 },
{ 3732, 10, -3 },
{ 38611, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 98222, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 107282, 10, -4 },
{ 52549, 10, -4 },
{ 42662, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 94176, 10, -4 },
{ 102158, 10, -4 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 112639, 10, -4 },
{ 113391, 10, -4 },
{ 109373, 10, -4 },
{ 5669, 10, -3 },
{ 31951, 10, -4 },
{ 39562, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 45173, 10, -4 },
{ -35173, 10, -4 },
{ 29827, 10, -4 },
{ 29618, 10, -4 },
{ 9827, 10, -4 },
{ 31498, 10, -4 },
{ -35173, 10, -4 },
{ 24827, 10, -4 },
{ 29827, 10, -4 },
{ 29827, 10, -4 },
{ 2448, 10, -3 },
{ 24827, 10, -4 },
{ 24827, 10, -4 },
{ 39827, 10, -4 },
{ 14827, 10, -4 },
{ 14827, 10, -4 },
{ 39827, 10, -4 },
{ 44827, 10, -4 },
{ 9827, 10, -4 },
{ 40035, 10, -4 },
{ 39545, 10, -4 },
{ 40575, 10, -4 },
{ -173, 10, -4 },
{ -5173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -15173, 10, -4 },
{ -15173, 10, -4 },
{ -30173, 10, -4 },
{ -45173, 10, -4 },
{ -30173, 10, -4 },
{ 19782, 10, -4 },
{ 1969, 10, -3 },
{ 18627, 10, -4 },
{ 11727, 10, -4 },
{ 42927, 10, -4 },
{ 51027, 10, -4 },
{ 3627, 10, -4 },
{ 26498, 10, -4 },
{ 38974, 10, -4 },
{ 45872, 10, -4 },
{ 44159, 10, -4 },
{ 12927, 10, -4 },
{ 45945, 10, -4 },
{ -2073, 10, -4 },
{ -2073, 10, -4 },
{ -18273, 10, -4 },
{ -18273, 10, -4 },
{ -45173, 10, -4 },
{ -51373, 10, -4 },
{ -45173, 10, -4 },
{ -24804, 10, -4 },
{ -27073, 10, -4 },
{ -35543, 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 {
3,
3,
3,
6,
6,
8,
9,
9,
10,
10,
13,
14,
15,
16,
17,
21,
23,
23,
24,
25,
26,
26
},
aid2 {
8,
13,
21,
13,
22,
16,
12,
17,
12,
14,
15,
18,
19,
19,
18,
22,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 623, 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 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 4
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C78
81000000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532
A009D8A13E7CD98C6EF2C4BD9B9C31286ED213C8E9A798D9E39E28000200000800005000040000
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,N-dimethyl-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,N-dimethylbenzamide"
},
{
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,N-dimethylbenzamide"
},
{
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,N-dimethylbenzamide"
},
{
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,N-dimethyl-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,N-dimethyl-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/C24H23N5O2/c1-28(2)24(30)16-3-6-19(7-4-16)27-20-8
-9-21(29-12-11-26-23(20)29)17-5-10-22-18(13-17)14-25-15-31-22/h3-13,25,27H,14-
15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HBDAUHNIJQWPJU-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 { 36, 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 "413.18517499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)O
CNC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)O
CNC5"
},
{
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 { 709, 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 "413.18517499"
}
},
count {
heavy-atom 31,
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
}
}
}