PC-Compounds ::= {
{
id {
id cid 17758879
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
12,
15,
24,
37,
33,
38,
9,
19,
39,
13,
15,
40,
10,
14,
9,
10,
12,
11,
15,
17,
18,
16,
14,
20,
21,
25,
26,
22,
41,
23,
42,
29,
30,
27,
43,
28,
44,
24,
45,
24,
46,
31,
47,
32,
48,
28,
49,
50,
34,
51,
35,
52,
33,
53,
33,
54,
36,
55,
36,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 10,
lbottom 12,
right 9,
rtop 5,
rbottom 11,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 60321, 10, -4 },
{ 107282, 10, -4 },
{ 2934, 10, -3 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 2934, 10, -3 },
{ 69541, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 6069, 10, -3 },
{ 4666, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 4666, 10, -3 },
{ 32631, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 113482, 10, -4 },
{ 107282, 10, -4 },
{ 101082, 10, -4 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 }
},
y {
{ 125, 10, -2 },
{ -2616, 10, -3 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -22847, 10, -4 },
{ -2153, 10, -4 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -17708, 10, -4 },
{ -7292, 10, -4 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ -22869, 10, -4 },
{ -287, 10, -2 },
{ -137, 10, -2 },
{ 106, 10, -2 },
{ -29046, 10, -4 },
{ 4046, 10, -4 },
{ -56, 10, -2 },
{ 187, 10, -2 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ -20829, 10, -4 },
{ -4171, 10, -4 },
{ -113, 10, -2 },
{ -356, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ -356, 10, -2 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
10,
11,
11,
13,
13,
14,
16,
16,
17,
18,
19,
19,
20,
21,
22,
23,
25,
26,
27,
29,
30,
31,
32,
34,
35
},
aid2 {
13,
15,
10,
14,
15,
17,
18,
14,
20,
21,
25,
26,
22,
23,
29,
30,
27,
28,
24,
24,
31,
32,
28,
34,
35,
33,
33,
36,
36
}
}
}
}
}
},
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 { 893, 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 6
},
{
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 2
},
{
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 8
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
C1820000000000815400001E00100000000C0C81980232C682C00400A803A57254008208002522
00088801267CD80C6632C4B59B94312864D411C8E9C79DDCA2CE20000000000000204000000000
000040000000000000'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 "3-[(E)-2-anilino-1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)v
inyl]-1H-quinoxalin-2-one"
},
{
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 "3-[(E)-1-anilino-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-en-2
-yl]-1H-quinoxalin-2-one"
},
{
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 "3-[(E)-1-anilino-1,3-bis(4-methoxyphenyl)-3-oxoprop
-1-en-2-yl]-1H-quinoxalin-2-one"
},
{
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 "3-[(E)-1-anilino-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-en-2
-yl]-1H-quinoxalin-2-one"
},
{
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 "3-[(E)-1,3-bis(4-methoxyphenyl)-3-oxidanylidene-1-phenylaz
anyl-prop-1-en-2-yl]-1H-quinoxalin-2-one"
},
{
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 "3-[(E)-2-anilino-2-(4-methoxyphenyl)-1-p-anisoyl-vinyl]-1H
-quinoxalin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H25N3O4/c1-37-23-16-12-20(13-17-23)28(32-22-8-
4-3-5-9-22)27(30(35)21-14-18-24(38-2)19-15-21)29-31(36)34-26-11-7-6-10-25(26)3
3-29/h3-19,32H,1-2H3,(H,34,36)/b28-27+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IQPNPPQRDKSZMZ-BYYHNAKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "503.18450629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H25N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "503.5"
},
{
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)C(=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=C(C=C4
)OC)NC5=CC=CC=C5"
},
{
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)/C(=C(/C2=NC3=CC=CC=C3NC2=O)\C(=O)C4=CC=C(C
=C4)OC)/NC5=CC=CC=C5"
},
{
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 { 89, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "503.18450629"
}
},
count {
heavy-atom 38,
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
}
}
}