PC-Compounds ::= {
{
id {
id cid 67439301
},
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
},
element {
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,
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
13,
15,
11,
7,
11,
34,
13,
22,
16,
23,
44,
23,
26,
8,
9,
28,
10,
29,
30,
31,
32,
33,
35,
36,
37,
12,
13,
14,
19,
38,
17,
18,
20,
21,
20,
39,
21,
40,
22,
41,
42,
43,
45,
24,
25,
46,
27,
47,
27,
49,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 9,
below 28,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 3403, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 23291, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 23291, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 23291, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 }
},
y {
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ -119, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 15, 10, -1 },
{ 24177, 10, -4 },
{ 17274, 10, -4 },
{ 17731, 10, -4 },
{ 262, 10, -2 },
{ 28469, 10, -4 },
{ 5, 10, -1 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 },
{ -88, 10, -2 },
{ -7, 10, -2 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -88, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -25, 10, -1 },
{ -88, 10, -2 },
{ -7, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
12,
12,
14,
15,
15,
16,
16,
17,
18,
19,
23,
24,
25,
26
},
aid2 {
13,
22,
23,
26,
3,
13,
14,
19,
17,
18,
20,
21,
20,
21,
22,
24,
25,
27,
27
}
}
}
}
}
},
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 { 454, 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 7
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C58
8000000000000001F000001E00100000000C2CC19A043FF692C81400A802377774008288293522
2009D8A13E6CD88C26FEC4FD9B8E39E8EEF613C8E9E7B851000C00400000000000000080000000
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 "N-[(1R)-1-methylpropyl]-2-[4-(2-pyridylamino)phenoxy]pyrid
ine-3-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 "N-[(2R)-butan-2-yl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyri
dinecarboxamide"
},
{
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 "N-[(2R)-butan-2-yl]-2-[4-(pyridin-2-ylamino)
phenoxy]pyridine-3-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 "N-[(2R)-butan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridi
ne-3-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 "N-[(2R)-butan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridi
ne-3-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 "N-[(1R)-1-methylpropyl]-2-[4-(2-pyridylamino)phenoxy]nicot
inamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22N4O2/c1-3-15(2)24-20(26)18-7-6-14-23-21(18)
27-17-11-9-16(10-12-17)25-19-8-4-5-13-22-19/h4-15H,3H2,1-2H3,(H,22,25)(H,24,26
)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DXSNXUDENYDYMY-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "362.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)NC(=O)C1=C(N=CC=C1)OC2=CC=C(C=C2)NC3=CC=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H](C)NC(=O)C1=C(N=CC=C1)OC2=CC=C(C=C2)NC3=CC=CC=N3"
},
{
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 { 761, 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 "362.17427596"
}
},
count {
heavy-atom 27,
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
}
}
}