PC-Compounds ::= {
{
id {
id cid 72859093
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
13,
21,
6,
12,
13,
15,
24,
19,
21,
44,
7,
8,
28,
9,
29,
30,
10,
31,
32,
11,
33,
34,
11,
35,
36,
37,
38,
15,
39,
40,
14,
16,
17,
18,
19,
20,
21,
41,
23,
42,
22,
25,
43,
26,
45,
27,
46,
27,
48,
26,
47,
49,
50
},
order {
double,
double,
single,
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,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 6069, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 4454, 10, -3 },
{ 40555, 10, -4 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 59306, 10, -4 },
{ 51335, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 6069, 10, -3 },
{ 67272, 10, -4 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 81301, 10, -4 },
{ 14643, 10, -4 },
{ 95331, 10, -4 },
{ 14643, 10, -4 },
{ 95331, 10, -4 }
},
y {
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 356, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -244, 10, -2 },
{ -9053, 10, -4 },
{ -244, 10, -2 },
{ -29747, 10, -4 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 156, 10, -2 },
{ 125, 10, -2 },
{ 21677, 10, -4 },
{ 14774, 10, -4 },
{ 14774, 10, -4 },
{ 21677, 10, -4 },
{ 36426, 10, -4 },
{ 29523, 10, -4 },
{ 29523, 10, -4 },
{ 36426, 10, -4 },
{ 4035, 10, -3 },
{ 4035, 10, -3 },
{ -4149, 10, -4 },
{ -4149, 10, -4 },
{ -113, 10, -2 },
{ 187, 10, -2 },
{ -2854, 10, -4 },
{ -356, 10, -2 },
{ -35946, 10, -4 },
{ 268, 10, -2 },
{ -11071, 10, -4 },
{ 25, 10, -2 },
{ -27729, 10, -4 },
{ 187, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
14,
14,
15,
16,
16,
17,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
15,
24,
19,
21,
16,
17,
18,
19,
20,
21,
23,
22,
25,
26,
27,
27,
26
}
}
}
}
}
},
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 { 582, 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 3
},
{
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 1
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
8100000000000081C000001E00100000000C28C19E043CC093C81000A803357754008280203102
2008D8213864D80860F2C09591942008609600C8C9871C88808E00000000000200000000000000
040000000000000000'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-cyclohexyl-2-oxo-N-(2-pyridylmethyl)-1H-quinoline-4-carb
oxamide"
},
{
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-cyclohexyl-2-oxo-N-(2-pyridinylmethyl)-1H-quinoline-4-ca
rboxamide"
},
{
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-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1<
I>H-quinoline-4-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-cyclohexyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-4-c
arboxamide"
},
{
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-cyclohexyl-2-oxidanylidene-N-(pyridin-2-ylmethyl)-1H-qui
noline-4-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-cyclohexyl-2-keto-N-(2-pyridylmethyl)-1H-quinoline-4-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H23N3O2/c26-21-14-19(18-11-4-5-12-20(18)24-21)
22(27)25(17-9-2-1-3-10-17)15-16-8-6-7-13-23-16/h4-8,11-14,17H,1-3,9-10,15H2,(H
,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSALCDNTDAWFDN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "361.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)N(CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)N(CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43"
},
{
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 { 623, 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 "361.17902698"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}