PC-Compounds ::= {
{
id {
id cid 67447794
},
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
},
element {
o,
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,
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,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
13,
15,
14,
17,
21,
5,
9,
12,
14,
41,
17,
20,
24,
27,
52,
27,
30,
10,
13,
32,
11,
33,
34,
12,
35,
36,
37,
38,
39,
40,
16,
42,
43,
44,
17,
18,
19,
45,
20,
46,
47,
22,
23,
25,
48,
26,
49,
25,
26,
50,
51,
28,
29,
53,
31,
54,
31,
55,
56
},
order {
single,
single,
double,
single,
single,
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 9,
above 4,
top 13,
bottom 10,
below 32,
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
},
conformers {
{
x {
{ 53122, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 88712, 10, -4 },
{ 97372, 10, -4 },
{ 3618, 10, -3 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 2, 10, 0 },
{ 45691, 10, -4 },
{ 3675, 10, -3 },
{ 51043, 10, -4 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 3675, 10, -3 },
{ 62731, 10, -4 },
{ 71391, 10, -4 },
{ 62731, 10, -4 },
{ 80052, 10, -4 },
{ 80052, 10, -4 },
{ 71391, 10, -4 },
{ 97372, 10, -4 },
{ 106032, 10, -4 },
{ 114693, 10, -4 },
{ 106032, 10, -4 },
{ 114693, 10, -4 },
{ 3715, 10, -3 },
{ 39155, 10, -4 },
{ 32442, 10, -4 },
{ 23738, 10, -4 },
{ 17026, 10, -4 },
{ 14336, 10, -4 },
{ 169, 10, -2 },
{ 4278, 10, -3 },
{ 50577, 10, -4 },
{ 22721, 10, -4 },
{ 57108, 10, -4 },
{ 49754, 10, -4 },
{ 44979, 10, -4 },
{ 22721, 10, -4 },
{ 22721, 10, -4 },
{ 3675, 10, -3 },
{ 71391, 10, -4 },
{ 57362, 10, -4 },
{ 85421, 10, -4 },
{ 71391, 10, -4 },
{ 88712, 10, -4 },
{ 106032, 10, -4 },
{ 120062, 10, -4 },
{ 106032, 10, -4 },
{ 120062, 10, -4 }
},
y {
{ 25449, 10, -4 },
{ 597, 10, -3 },
{ -903, 10, -3 },
{ 1597, 10, -3 },
{ 597, 10, -3 },
{ -2403, 10, -3 },
{ -2903, 10, -3 },
{ -1403, 10, -3 },
{ 21848, 10, -4 },
{ 31358, 10, -4 },
{ 31358, 10, -4 },
{ 21848, 10, -4 },
{ 18758, 10, -4 },
{ 97, 10, -3 },
{ 3523, 10, -3 },
{ -903, 10, -3 },
{ -1403, 10, -3 },
{ -1403, 10, -3 },
{ -2403, 10, -3 },
{ -2903, 10, -3 },
{ -1403, 10, -3 },
{ -903, 10, -3 },
{ -2403, 10, -3 },
{ -2403, 10, -3 },
{ -1403, 10, -3 },
{ -2903, 10, -3 },
{ -2403, 10, -3 },
{ -2903, 10, -3 },
{ -2403, 10, -3 },
{ -903, 10, -3 },
{ -1403, 10, -3 },
{ 15724, 10, -4 },
{ 32647, 10, -4 },
{ 37524, 10, -4 },
{ 37524, 10, -4 },
{ 32647, 10, -4 },
{ 24369, 10, -4 },
{ 16478, 10, -4 },
{ 13283, 10, -4 },
{ 1494, 10, -3 },
{ 287, 10, -3 },
{ 36519, 10, -4 },
{ 41295, 10, -4 },
{ 33941, 10, -4 },
{ -1093, 10, -3 },
{ -2713, 10, -3 },
{ -3523, 10, -3 },
{ -283, 10, -3 },
{ -2713, 10, -3 },
{ -1093, 10, -3 },
{ -3523, 10, -3 },
{ -3523, 10, -3 },
{ -3523, 10, -3 },
{ -2713, 10, -3 },
{ -283, 10, -3 },
{ -1093, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
16,
16,
18,
19,
21,
21,
22,
23,
24,
24,
27,
28,
29,
30
},
aid2 {
17,
20,
27,
30,
13,
17,
18,
19,
20,
22,
23,
25,
26,
25,
26,
28,
29,
31,
31
}
}
}
}
}
},
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 { 557, 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 7
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C58
8000000000000001F000001E00180000000C2CE19A063FF692EA1400A802377774008288293522
201BF8213E6CD88E26FEC4FD9B8F39E8EEF013D8E9E7B851000C00400000000000000080000000
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 "N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(2-pyridyla
mino)phenoxy]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 "2021.10.14"
},
value sval "N-[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]-2-[4-(2-pyridiny
lamino)phenoxy]-3-pyridinecarboxamide"
},
{
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 "N-[(2R)-2-(methoxymethyl)pyrrolidin-1-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 "2021.10.14"
},
value sval "N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(pyridin-2-
ylamino)phenoxy]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(pyridin-2-
ylamino)phenoxy]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(2R)-2-(methoxymethyl)pyrrolidino]-2-[4-(2-pyridylamino
)phenoxy]nicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H25N5O3/c1-30-16-18-6-5-15-28(18)27-22(29)20-7
-4-14-25-23(20)31-19-11-9-17(10-12-19)26-21-8-2-3-13-24-21/h2-4,7-14,18H,5-6,1
5-16H2,1H3,(H,24,26)(H,27,29)/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SNHHCTLDEGDFQK-GOSISDBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "419.19573968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCC1CCCN1NC(=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 "COC[C@H]1CCCN1NC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=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 { 886, 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 "419.19573968"
}
},
count {
heavy-atom 31,
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
}
}
}