PC-Compounds ::= {
{
id {
id cid 52359705
},
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
},
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,
c,
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,
4,
5,
5,
6,
6,
7,
7,
7,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28
},
aid2 {
10,
26,
13,
7,
13,
30,
8,
12,
14,
8,
15,
17,
21,
8,
9,
29,
10,
11,
16,
18,
31,
15,
32,
17,
33,
34,
35,
36,
19,
37,
22,
19,
38,
39,
21,
23,
24,
25,
23,
40,
41,
27,
42,
28,
43,
44,
45,
46,
28,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 9,
below 29,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89392, 10, -4 },
{ 73211, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 86301, 10, -4 },
{ 63981, 10, -4 },
{ 98902, 10, -4 },
{ 76301, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 75932, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 89946, 10, -4 },
{ 100818, 10, -4 },
{ 104799, 10, -4 },
{ 96986, 10, -4 },
{ 72657, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 112651, 10, -4 },
{ 6069, 10, -3 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 17694, 10, -4 },
{ -12306, 10, -4 },
{ 2694, 10, -4 },
{ -18184, 10, -4 },
{ -18184, 10, -4 },
{ -2306, 10, -4 },
{ -2306, 10, -4 },
{ -12306, 10, -4 },
{ 2694, 10, -4 },
{ 12694, 10, -4 },
{ -2306, 10, -4 },
{ -27694, 10, -4 },
{ -2306, 10, -4 },
{ -15094, 10, -4 },
{ -27694, 10, -4 },
{ 17694, 10, -4 },
{ 2694, 10, -4 },
{ 2694, 10, -4 },
{ 12694, 10, -4 },
{ 12694, 10, -4 },
{ 2694, 10, -4 },
{ 12694, 10, -4 },
{ 17694, 10, -4 },
{ 18041, 10, -4 },
{ -2652, 10, -4 },
{ 27694, 10, -4 },
{ 12902, 10, -4 },
{ 2486, 10, -4 },
{ -5406, 10, -4 },
{ 8894, 10, -4 },
{ -8506, 10, -4 },
{ -3271, 10, -3 },
{ -2099, 10, -3 },
{ -13178, 10, -4 },
{ -9197, 10, -4 },
{ -3271, 10, -3 },
{ 23894, 10, -4 },
{ -406, 10, -4 },
{ 15794, 10, -4 },
{ 15794, 10, -4 },
{ 23894, 10, -4 },
{ 2424, 10, -3 },
{ -8852, 10, -4 },
{ 27694, 10, -4 },
{ 33894, 10, -4 },
{ 27694, 10, -4 },
{ 16023, 10, -4 },
{ -635, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
9,
9,
10,
11,
12,
16,
17,
18,
20,
20,
20,
21,
22,
24,
25,
27
},
aid2 {
8,
12,
8,
15,
17,
21,
3,
10,
11,
16,
18,
15,
19,
22,
19,
21,
23,
24,
25,
23,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 531, 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 4
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
80000000000000B1FC00001E00100000000C2CC19F063FD6F7CC1400A8033777740082882D3732
A009D8A1BE7CD88C6EF2C4BDBB9431286EC613C8E9A7B8C8A08E00000000000A00000000000000
140000000000000000'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-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]qui
noline-2-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-[(R)-(2-methoxyphenyl)-(1-methyl-2-imidazolyl)methyl]-2-
quinolinecarboxamide"
},
{
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-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2
-yl)methyl]quinoline-2-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-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]qui
noline-2-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-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]qui
noline-2-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-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]qui
naldamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20N4O2/c1-26-14-13-23-21(26)20(16-8-4-6-10-19
(16)28-2)25-22(27)18-12-11-15-7-3-5-9-17(15)24-18/h3-14,20H,1-2H3,(H,25,27)/t2
0-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CJIMLRFJEYQQHO-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "372.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=CN=C1C(C2=CC=CC=C2OC)NC(=O)C3=NC4=CC=CC=C4C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=CN=C1[C@@H](C2=CC=CC=C2OC)NC(=O)C3=NC4=CC=CC=C4C=C3"
},
{
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 { 69, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.15862589"
}
},
count {
heavy-atom 28,
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
}
}
}