PC-Compounds ::= {
{
id {
id cid 25237207
},
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
},
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,
c,
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,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
22,
25,
15,
9,
10,
5,
15,
39,
23,
27,
29,
8,
9,
13,
11,
15,
14,
11,
12,
30,
16,
17,
18,
31,
19,
32,
20,
33,
21,
34,
19,
35,
36,
22,
37,
22,
38,
24,
40,
26,
27,
41,
42,
43,
28,
44,
45,
29,
46,
47
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 23,
rtop 24,
rbottom 40,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 6069, 10, -3 },
{ 6935, 10, -3 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 63981, 10, -4 }
},
y {
{ -425, 10, -2 },
{ 75, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -7153, 10, -4 },
{ -27847, 10, -4 },
{ 25, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -12292, 10, -4 },
{ -22708, 10, -4 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ -525, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ -94, 10, -2 },
{ -954, 10, -4 },
{ -34046, 10, -4 },
{ -406, 10, -2 },
{ -163, 10, -2 },
{ -9171, 10, -4 },
{ -25829, 10, -4 },
{ -487, 10, -2 },
{ -244, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 506, 10, -2 },
{ 587, 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 {
3,
3,
6,
6,
7,
7,
7,
8,
9,
10,
12,
12,
13,
14,
16,
17,
18,
20,
21,
24,
24,
26,
28
},
aid2 {
9,
10,
27,
29,
8,
9,
13,
11,
14,
11,
16,
17,
18,
19,
20,
21,
19,
22,
22,
26,
27,
28,
29
}
}
}
}
}
},
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 { 561, 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 5
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C78
81000000000000B1FC00001E00180000000C0CC19E063EC6F26A1400A803357754009288203522
201AD8213E6CD80C26F2C4B59B84312864C811C8E9879CD8E38EA0000000000200004000000000
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 "2-(4-methoxyphenyl)-N-[(E)-3-pyridylmethyleneamino]quinoli
ne-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(4-methoxyphenyl)-N-[(E)-3-pyridinylmethylideneamino]-4-
quinolinecarboxamide"
},
{
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 "2-(4-methoxyphenyl)-N-[(E)-pyridin-3-ylmethy
lideneamino]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 "2-(4-methoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]qu
inoline-4-carboxamide"
},
{
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 "2-(4-methoxyphenyl)-N-[(E)-pyridin-3-ylmethylideneamino]qu
inoline-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 "2-(4-methoxyphenyl)-N-[(E)-3-pyridylmethyleneamino]cinchon
inamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H18N4O2/c1-29-18-10-8-17(9-11-18)22-13-20(19-6
-2-3-7-21(19)26-22)23(28)27-25-15-16-5-4-12-24-14-16/h2-15H,1H3,(H,27,28)/b25-
15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QZJRDEBUMSOAKA-MFKUBSTISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "382.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "382.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NN=CC4=CN=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N/N=C/C4=CN=CC=C4"
},
{
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 { 765, 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 "382.14297583"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}