PC-Compounds ::= {
{
id {
id cid 59374108
},
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,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
8,
9,
14,
16,
20,
10,
11,
14,
16,
19,
23,
26,
50,
26,
29,
10,
12,
31,
11,
13,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
15,
16,
17,
18,
43,
19,
44,
45,
21,
22,
24,
46,
25,
47,
24,
25,
48,
49,
27,
28,
51,
30,
52,
30,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 12,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 13,
below 32,
parity clockwise,
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,
52,
53,
54
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 83722, 10, -4 },
{ 75252, 10, -4 },
{ 77522, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 219, 10, -2 },
{ -131, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ -131, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ -131, 10, -2 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 19, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 1074, 10, -4 },
{ 7977, 10, -4 },
{ 7977, 10, -4 },
{ 1074, 10, -4 },
{ 16531, 10, -4 },
{ 25, 10, -1 },
{ 27269, 10, -4 },
{ 27269, 10, -4 },
{ 25, 10, -1 },
{ 16531, 10, -4 },
{ -262, 10, -2 },
{ -343, 10, -2 },
{ -262, 10, -2 },
{ -43, 10, -2 },
{ 2, 10, 0 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 2, 10, 0 },
{ -43, 10, -2 },
{ 38, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
9,
15,
15,
17,
18,
20,
20,
21,
22,
23,
23,
26,
27,
28,
29
},
aid2 {
16,
19,
26,
29,
12,
13,
16,
17,
18,
19,
21,
22,
24,
25,
24,
25,
27,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 545, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C58
B100000000000001F000001E00100000000C1CE19A063FF693C81400A802377774008288293522
2009D8213E6CD88E26FEC4FD9B8F39E8EEF613D8E9E7B851000C00400000000000000080000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(2-pyridylamino
)phenoxy]-3-pyridyl]methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethyl-4-morpholinyl]-[2-[4-(2-pyridinylami
no)phenoxy]-3-pyridinyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(
pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylam
ino)phenoxy]pyridin-3-yl]methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylam
ino)phenoxy]pyridin-3-yl]methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,6S)-2,6-dimethylmorpholino]-[2-[4-(2-pyridylamino)phe
noxy]-3-pyridyl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24N4O3/c1-16-14-27(15-17(2)29-16)23(28)20-6-5
-13-25-22(20)30-19-10-8-18(9-11-19)26-21-7-3-4-12-24-21/h3-13,16-17H,14-15H2,1
-2H3,(H,24,26)/t16-,17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LVMUUQGRXKEDKX-CALCHBBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.18484064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CN(CC(O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC
4=CC=CC=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 766, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.18484064"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}