PC-Compounds ::= {
{
id {
id cid 55436024
},
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,
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,
c,
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,
8,
8,
8,
9,
9,
10,
11,
11,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
16,
23,
10,
16,
33,
12,
14,
35,
23,
24,
44,
26,
29,
9,
10,
13,
11,
12,
15,
16,
31,
19,
32,
18,
21,
20,
34,
18,
22,
23,
36,
20,
37,
38,
25,
39,
25,
40,
26,
41,
42,
43,
27,
28,
45,
30,
46,
30,
47,
48
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 6069, 10, -3 },
{ 6935, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 55321, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 41291, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 }
},
y {
{ -169, 10, -2 },
{ -519, 10, -2 },
{ 81, 10, -2 },
{ -519, 10, -2 },
{ -169, 10, -2 },
{ 231, 10, -2 },
{ 431, 10, -2 },
{ -369, 10, -2 },
{ -319, 10, -2 },
{ -469, 10, -2 },
{ -369, 10, -2 },
{ -219, 10, -2 },
{ -31553, 10, -4 },
{ -69, 10, -2 },
{ -52247, 10, -4 },
{ -469, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ -36692, 10, -4 },
{ -47108, 10, -4 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 581, 10, -2 },
{ -338, 10, -2 },
{ -25354, 10, -4 },
{ -581, 10, -2 },
{ -58446, 10, -4 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -33571, 10, -4 },
{ -50229, 10, -4 },
{ -5, 10, -1 },
{ 193, 10, -2 },
{ 22274, 10, -4 },
{ 29177, 10, -4 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 4, 10, 0 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 643, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
8,
9,
10,
11,
13,
14,
14,
15,
17,
17,
19,
21,
22,
26,
27,
28,
29
},
aid2 {
10,
16,
26,
29,
9,
10,
13,
11,
15,
16,
19,
18,
21,
20,
18,
22,
20,
25,
25,
27,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 692, 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 3
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
8100000000000081D000001E00100000000C08C19E043CC092C81000A803357754008280203502
2008D8A13864D80860F2C09591942108609600C8C9871C88808E00000040000200000000008000
040000000000000000'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 "2-oxo-N-[3-(2-pyridylmethylcarbamoyl)phenyl]-1H-quinoline-
4-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 "2-oxo-N-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]-1H-
quinoline-4-carboxamide"
},
{
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 "2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-quinoline-4-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 "2-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-quinoli
ne-4-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 "2-oxidanylidene-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-
1H-quinoline-4-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 "2-keto-N-[3-(2-pyridylmethylcarbamoyl)phenyl]-1H-quinoline
-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H18N4O3/c28-21-13-19(18-9-1-2-10-20(18)27-21)2
3(30)26-16-8-5-6-15(12-16)22(29)25-14-17-7-3-4-11-24-17/h1-13H,14H2,(H,25,29)(
H,26,30)(H,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KEYGDYMDSXGKRL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "398.13789045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H18N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=
CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=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 "2021.05.07"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.13789045"
}
},
count {
heavy-atom 30,
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
}
}
}