PC-Compounds ::= {
{
id {
id cid 56288642
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29
},
aid2 {
14,
20,
26,
11,
12,
13,
14,
40,
41,
15,
20,
43,
23,
26,
48,
9,
10,
14,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
15,
16,
17,
18,
39,
19,
42,
19,
44,
45,
21,
22,
24,
23,
25,
27,
26,
46,
28,
47,
29,
49,
29,
50,
51
},
order {
double,
double,
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
51
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 95331, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 66535, 10, -4 },
{ 70521, 10, -4 },
{ 6935, 10, -3 },
{ 112651, 10, -4 },
{ 107282, 10, -4 },
{ 41291, 10, -4 },
{ 6069, 10, -3 },
{ 55321, 10, -4 },
{ 41291, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 206, 10, -2 },
{ 356, 10, -2 },
{ 306, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -9053, 10, -4 },
{ -244, 10, -2 },
{ -29747, 10, -4 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 87, 10, -2 },
{ 14523, 10, -4 },
{ 21426, 10, -4 },
{ -4149, 10, -4 },
{ -4149, 10, -4 },
{ 25349, 10, -4 },
{ 25349, 10, -4 },
{ 6677, 10, -4 },
{ -226, 10, -4 },
{ 337, 10, -2 },
{ 25, 10, -2 },
{ 118, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 418, 10, -2 },
{ 337, 10, -2 },
{ -113, 10, -2 },
{ -2854, 10, -4 },
{ -356, 10, -2 },
{ -35946, 10, -4 },
{ -11071, 10, -4 },
{ -27729, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
13,
15,
16,
17,
18,
21,
21,
22,
22,
23,
24,
25,
27,
28
},
aid2 {
23,
26,
15,
16,
17,
18,
19,
19,
22,
24,
23,
25,
27,
26,
28,
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 { 684, 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 4
},
{
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 3
},
{
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 4
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00100000000D08C1980430C083C000008802255250008200002102
000888010874C8086032C09591942008609400C8C9871C88808E00000000000200200000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(4-carbamoyl-1-piperidyl)phenyl]-2-oxo-1H-quinoline-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 "N-[2-(4-carbamoyl-1-piperidinyl)phenyl]-2-oxo-1H-quinoline
-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(4-carbamoylpiperidin-1-yl)phenyl]-2-oxo-1H
-quinoline-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 "N-[2-(4-carbamoylpiperidin-1-yl)phenyl]-2-oxo-1H-quinoline
-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 "N-[2-(4-aminocarbonylpiperidin-1-yl)phenyl]-2-oxidanyliden
e-1H-quinoline-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 "N-[2-(4-carbamoylpiperidino)phenyl]-2-keto-1H-quinoline-4-
carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H22N4O3/c23-21(28)14-9-11-26(12-10-14)19-8-4-3
-7-18(19)25-22(29)16-13-20(27)24-17-6-2-1-5-15(16)17/h1-8,13-14H,9-12H2,(H2,23
,28)(H,24,27)(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KFVYGOHCCJDOAX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 14, 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 "390.16919058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H22N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CCC1C(=O)N)C2=CC=CC=C2NC(=O)C3=CC(=O)NC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CCC1C(=O)N)C2=CC=CC=C2NC(=O)C3=CC(=O)NC4=CC=CC=C43"
},
{
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 { 105, 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 "390.16919058"
}
},
count {
heavy-atom 29,
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
}
}
}