PC-Compounds ::= {
{
id {
id cid 51589459
},
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,
o,
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,
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,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
8,
12,
13,
19,
16,
17,
24,
14,
15,
18,
18,
27,
21,
24,
51,
9,
13,
30,
10,
31,
32,
11,
33,
34,
12,
35,
36,
37,
38,
39,
40,
16,
41,
42,
17,
43,
44,
45,
46,
47,
48,
20,
21,
23,
22,
49,
26,
24,
25,
28,
50,
27,
52,
29,
53,
54,
29,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 13,
below 30,
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,
55,
56
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 92573, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 40611, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 169, 10, -2 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -69, 10, -2 },
{ 381, 10, -2 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ 462, 10, -2 },
{ 381, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
18,
19,
19,
20,
21,
22,
23,
25,
26,
28
},
aid2 {
18,
27,
13,
20,
21,
23,
22,
26,
25,
28,
27,
29,
29
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 514, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003C58
9100000000000001C000001E00100000000C1CE19A063DF693C81400A802377774008288293522
2009D8213F6CD88F2672C4BD9B873928ECD413DAE9A79440000A00000000000010000000000000
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-morpholino-N-[2-[[(2S)-tetrahydropyran-2-yl]methoxy]phen
yl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-morpholinyl)-N-[2-[[(2S)-2-oxanyl]methoxy]phenyl]-4-p
yridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-morpholin-4-yl-N-[2-[[(2S)-oxan-2-yl]metho
xy]phenyl]pyridine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-morpholin-4-yl-N-[2-[[(2S)-oxan-2-yl]methoxy]phenyl]pyri
dine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-morpholin-4-yl-N-[2-[[(2S)-oxan-2-yl]methoxy]phenyl]pyri
dine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-morpholino-N-[2-[[(2S)-tetrahydropyran-2-yl]methoxy]phen
yl]isonicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H27N3O4/c26-22(17-8-9-23-21(15-17)25-10-13-27-
14-11-25)24-19-6-1-2-7-20(19)29-16-18-5-3-4-12-28-18/h1-2,6-9,15,18H,3-5,10-14
,16H2,(H,24,26)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LUAUKCZNLZRWHG-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 25, 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 "397.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCOC(C1)COC2=CC=CC=C2NC(=O)C3=CC(=NC=C3)N4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCO[C@@H](C1)COC2=CC=CC=C2NC(=O)C3=CC(=NC=C3)N4CCOCC4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 729, 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 "397.20015635"
}
},
count {
heavy-atom 29,
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
}
}
}