PC-Compounds ::= {
{
id {
id cid 68051369
},
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
},
element {
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,
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,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
15,
21,
31,
9,
14,
22,
12,
21,
43,
16,
27,
53,
14,
26,
24,
34,
35,
25,
31,
55,
10,
17,
13,
18,
12,
13,
15,
36,
37,
38,
16,
19,
20,
20,
39,
19,
40,
41,
42,
46,
47,
26,
48,
24,
25,
44,
45,
49,
50,
51,
52,
54,
29,
30,
31,
32,
33,
32,
56,
33,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 115542, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 124603, 10, -4 },
{ 54641, 10, -4 },
{ 55931, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115542, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 124603, 10, -4 },
{ 6987, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 59982, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 111496, 10, -4 },
{ 119478, 10, -4 },
{ 97942, 10, -4 },
{ 85991, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 12996, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 130711, 10, -4 },
{ 126693, 10, -4 },
{ 7401, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 49272, 10, -4 },
{ 56882, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 60173, 10, -4 },
{ -20173, 10, -4 },
{ 44827, 10, -4 },
{ 44618, 10, -4 },
{ 24827, 10, -4 },
{ 46498, 10, -4 },
{ -50173, 10, -4 },
{ -20173, 10, -4 },
{ 39827, 10, -4 },
{ 44827, 10, -4 },
{ 44827, 10, -4 },
{ 3948, 10, -3 },
{ 39827, 10, -4 },
{ 39827, 10, -4 },
{ 54827, 10, -4 },
{ 29827, 10, -4 },
{ 29827, 10, -4 },
{ 54827, 10, -4 },
{ 59827, 10, -4 },
{ 24827, 10, -4 },
{ 55035, 10, -4 },
{ 54545, 10, -4 },
{ -35173, 10, -4 },
{ -45173, 10, -4 },
{ -30173, 10, -4 },
{ 55575, 10, -4 },
{ 14827, 10, -4 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ 9827, 10, -4 },
{ -15173, 10, -4 },
{ -173, 10, -4 },
{ -173, 10, -4 },
{ -60173, 10, -4 },
{ -45173, 10, -4 },
{ 34782, 10, -4 },
{ 3469, 10, -3 },
{ 33627, 10, -4 },
{ 26727, 10, -4 },
{ 57927, 10, -4 },
{ 66027, 10, -4 },
{ 18627, 10, -4 },
{ 41498, 10, -4 },
{ -29347, 10, -4 },
{ -3625, 10, -3 },
{ 53974, 10, -4 },
{ 60872, 10, -4 },
{ 59159, 10, -4 },
{ -50999, 10, -4 },
{ -44097, 10, -4 },
{ -35999, 10, -4 },
{ -29097, 10, -4 },
{ 27927, 10, -4 },
{ 60945, 10, -4 },
{ -17073, 10, -4 },
{ 12927, 10, -4 },
{ 12927, 10, -4 },
{ -3273, 10, -4 },
{ -3273, 10, -4 },
{ -60173, 10, -4 },
{ -66373, 10, -4 },
{ -60173, 10, -4 },
{ -39804, 10, -4 },
{ -42073, 10, -4 },
{ -50543, 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,
9,
10,
10,
11,
11,
14,
15,
16,
17,
18,
22,
27,
27,
28,
28,
29,
30
},
aid2 {
9,
14,
22,
14,
26,
17,
13,
18,
13,
15,
16,
19,
20,
20,
19,
26,
29,
30,
32,
33,
32,
33
}
}
}
}
}
},
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 { 685, 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 6
},
{
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 3
},
{
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 8
},
{
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
A009D8A13E7CD98C6EF2C4FD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000
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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]benzamide"
},
{
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-[3-(dimethylamino)propyl]benzamide"
},
{
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-[3-(dimethylamino)propyl]benzamide"
},
{
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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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/C27H30N6O2/c1-32(2)14-3-12-30-27(34)19-4-7-22(8-5
-19)31-23-9-10-24(33-15-13-29-26(23)33)20-6-11-25-21(16-20)17-28-18-35-25/h4-1
1,13,15-16,28,31H,3,12,14,17-18H2,1-2H3,(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PBSYAUFUZWRBGW-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 { 38, 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 "470.24302422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
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)CCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=
C4)OCNC5"
},
{
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)CCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=
C4)OCNC5"
},
{
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 { 829, 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 "470.24302422"
}
},
count {
heavy-atom 35,
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
}
}
}