PC-Compounds ::= {
{
id {
id cid 68606892
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
9,
13,
14,
19,
26,
8,
14,
45,
19,
25,
29,
32,
60,
32,
35,
9,
10,
37,
11,
38,
12,
39,
40,
12,
41,
42,
43,
44,
15,
46,
47,
16,
17,
18,
19,
20,
21,
48,
22,
49,
23,
50,
24,
51,
24,
52,
25,
53,
54,
55,
27,
28,
30,
56,
31,
57,
30,
31,
58,
59,
33,
34,
61,
36,
62,
36,
63,
64
},
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,
double,
single,
double,
single,
double,
single,
single,
single,
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 4,
top 10,
bottom 9,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 8,
below 38,
parity counterclockwise,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 45691, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 88712, 10, -4 },
{ 97372, 10, -4 },
{ 2809, 10, -3 },
{ 3618, 10, -3 },
{ 2, 10, 0 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 53122, 10, -4 },
{ 3675, 10, -3 },
{ 51043, 10, -4 },
{ 3675, 10, -3 },
{ 58475, 10, -4 },
{ 41533, 10, -4 },
{ 45411, 10, -4 },
{ 2809, 10, -3 },
{ 56396, 10, -4 },
{ 39454, 10, -4 },
{ 2809, 10, -3 },
{ 46885, 10, -4 },
{ 3675, 10, -3 },
{ 62731, 10, -4 },
{ 62731, 10, -4 },
{ 71391, 10, -4 },
{ 80052, 10, -4 },
{ 71391, 10, -4 },
{ 80052, 10, -4 },
{ 97372, 10, -4 },
{ 106032, 10, -4 },
{ 114693, 10, -4 },
{ 106032, 10, -4 },
{ 114693, 10, -4 },
{ 33614, 10, -4 },
{ 3715, 10, -3 },
{ 14336, 10, -4 },
{ 169, 10, -2 },
{ 39155, 10, -4 },
{ 32442, 10, -4 },
{ 23738, 10, -4 },
{ 17026, 10, -4 },
{ 22721, 10, -4 },
{ 56408, 10, -4 },
{ 58871, 10, -4 },
{ 64371, 10, -4 },
{ 36925, 10, -4 },
{ 22721, 10, -4 },
{ 61003, 10, -4 },
{ 33557, 10, -4 },
{ 22721, 10, -4 },
{ 45596, 10, -4 },
{ 3675, 10, -3 },
{ 57362, 10, -4 },
{ 71391, 10, -4 },
{ 71391, 10, -4 },
{ 85421, 10, -4 },
{ 88712, 10, -4 },
{ 106032, 10, -4 },
{ 120062, 10, -4 },
{ 106032, 10, -4 },
{ 120062, 10, -4 }
},
y {
{ 8976, 10, -4 },
{ -3812, 10, -4 },
{ -18812, 10, -4 },
{ -3812, 10, -4 },
{ -33812, 10, -4 },
{ -38812, 10, -4 },
{ -23812, 10, -4 },
{ 6188, 10, -4 },
{ 12066, 10, -4 },
{ 12066, 10, -4 },
{ 21577, 10, -4 },
{ 21577, 10, -4 },
{ 15667, 10, -4 },
{ -8812, 10, -4 },
{ 25449, 10, -4 },
{ -18812, 10, -4 },
{ 3214, 10, -3 },
{ 28539, 10, -4 },
{ -23812, 10, -4 },
{ -23812, 10, -4 },
{ 41922, 10, -4 },
{ 3832, 10, -3 },
{ -33812, 10, -4 },
{ 45012, 10, -4 },
{ -38812, 10, -4 },
{ -23812, 10, -4 },
{ -33812, 10, -4 },
{ -18812, 10, -4 },
{ -33812, 10, -4 },
{ -38812, 10, -4 },
{ -23812, 10, -4 },
{ -33812, 10, -4 },
{ -38812, 10, -4 },
{ -33812, 10, -4 },
{ -18812, 10, -4 },
{ -23812, 10, -4 },
{ 3374, 10, -4 },
{ 5942, 10, -4 },
{ 14588, 10, -4 },
{ 6697, 10, -4 },
{ 22866, 10, -4 },
{ 27743, 10, -4 },
{ 27743, 10, -4 },
{ 22866, 10, -4 },
{ -6912, 10, -4 },
{ 10409, 10, -4 },
{ 1799, 10, -3 },
{ 30224, 10, -4 },
{ 2439, 10, -3 },
{ -20712, 10, -4 },
{ 4607, 10, -3 },
{ 40236, 10, -4 },
{ -36912, 10, -4 },
{ 51076, 10, -4 },
{ -45012, 10, -4 },
{ -36912, 10, -4 },
{ -12612, 10, -4 },
{ -45012, 10, -4 },
{ -20712, 10, -4 },
{ -45012, 10, -4 },
{ -45012, 10, -4 },
{ -36912, 10, -4 },
{ -12612, 10, -4 },
{ -20712, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
9,
15,
15,
16,
16,
17,
18,
20,
21,
22,
23,
26,
26,
27,
28,
29,
29,
32,
33,
34,
35
},
aid2 {
19,
25,
32,
35,
4,
1,
17,
18,
19,
20,
21,
22,
23,
24,
24,
25,
27,
28,
30,
31,
30,
31,
33,
34,
36,
36
}
}
}
}
}
},
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 { 665, 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 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 '00000371E07BB0000000000000000000000000000001800000003C78
8100000000000001F400001E00100000000C3CE19A063DF692C81400A802377774008288293522
2009D8A13E6CD88E26FEC4FD9B8F39E8EEF613D8E9E7B8D1220E00400000000000000080000000
000000000000080000'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-[(1S,2S)-2-benzyloxycyclopentyl]-2-[4-(2-pyridylamino)ph
enoxy]pyridine-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-[(1S,2S)-2-phenylmethoxycyclopentyl]-2-[4-(2-pyridinylam
ino)phenoxy]-3-pyridinecarboxamide"
},
{
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-[(1S,2S)-2-phenylmethoxycyclopentyl
]-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-[(1S,2S)-2-phenylmethoxycyclopentyl]-2-[4-(pyridin-2-yla
mino)phenoxy]pyridine-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-[(1S,2S)-2-phenylmethoxycyclopentyl]-2-[4-(pyridin-2-yla
mino)phenoxy]pyridine-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-[(1S,2S)-2-benzoxycyclopentyl]-2-[4-(2-pyridylamino)phen
oxy]nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H28N4O3/c34-28(33-25-11-6-12-26(25)35-20-21-8-
2-1-3-9-21)24-10-7-19-31-29(24)36-23-16-14-22(15-17-23)32-27-13-4-5-18-30-27/h
1-5,7-10,13-19,25-26H,6,11-12,20H2,(H,30,32)(H,33,34)/t25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LUHUGXXXALTRNC-UIOOFZCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "480.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C(C1)OCC2=CC=CC=C2)NC(=O)C3=C(N=CC=C3)OC4=CC=C(C=C4)N
C5=CC=CC=N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H]([C@H](C1)OCC2=CC=CC=C2)NC(=O)C3=C(N=CC=C3)OC4=CC
=C(C=C4)NC5=CC=CC=N5"
},
{
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 { 854, 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 "480.21614077"
}
},
count {
heavy-atom 36,
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
}
}
}