PC-Compounds ::= {
{
id {
id cid 59740675
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
13,
14,
7,
11,
14,
9,
13,
32,
20,
26,
7,
8,
10,
28,
29,
9,
12,
15,
13,
30,
18,
19,
16,
31,
20,
17,
33,
17,
34,
35,
21,
36,
22,
37,
24,
23,
38,
23,
39,
40,
25,
41,
27,
42,
27,
43,
44
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 4454, 10, -3 },
{ 40555, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 55321, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 95331, 10, -4 }
},
y {
{ -294, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ -9053, 10, -4 },
{ -244, 10, -2 },
{ 6, 10, -2 },
{ -29747, 10, -4 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 356, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 56, 10, -2 },
{ 156, 10, -2 },
{ 6426, 10, -4 },
{ -477, 10, -4 },
{ -113, 10, -2 },
{ -2854, 10, -4 },
{ -356, 10, -2 },
{ -35946, 10, -4 },
{ -11071, 10, -4 },
{ -27729, 10, -4 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 337, 10, -2 },
{ 337, 10, -2 },
{ 418, 10, -2 },
{ 187, 10, -2 },
{ 268, 10, -2 },
{ 25, 10, -2 },
{ 187, 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,
5,
5,
6,
6,
8,
8,
9,
10,
11,
11,
12,
15,
16,
18,
19,
20,
21,
22,
24,
25,
26
},
aid2 {
9,
13,
20,
26,
8,
10,
9,
12,
15,
13,
18,
19,
16,
17,
17,
21,
22,
24,
23,
23,
25,
27,
27
}
}
}
}
}
},
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
8100000000000081D000001E00100000000C08C19E043CC093C81000A803357754008280203702
2008D821B864D80860F2C095B1942108609600C8C9871888800E00000000000200000000000000
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-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenyl-pyridine-2-car
boxamide"
},
{
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-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenyl-2-pyridinecarb
oxamide"
},
{
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-[(2-oxo-1H-quinolin-4-yl)methyl]-N-
phenylpyridine-2-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-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenylpyridine-2-carb
oxamide"
},
{
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-[(2-oxidanylidene-1H-quinolin-4-yl)methyl]-N-phenyl-pyri
dine-2-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-[(2-keto-1H-quinolin-4-yl)methyl]-N-phenyl-picolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H17N3O2/c26-21-14-16(18-10-4-5-11-19(18)24-21)
15-25(17-8-2-1-3-9-17)22(27)20-12-6-7-13-23-20/h1-14H,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 "NMNTZGMZSJWMBC-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 { 27, 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 "355.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N(CC2=CC(=O)NC3=CC=CC=C32)C(=O)C4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N(CC2=CC(=O)NC3=CC=CC=C32)C(=O)C4=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 "2021.10.14"
},
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 "355.132076794"
}
},
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
}
}
}