PC-Compounds ::= {
{
id {
id cid 8256765
},
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,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
20,
30,
21,
31,
13,
14,
9,
13,
33,
8,
10,
8,
11,
14,
13,
10,
17,
18,
12,
32,
16,
19,
15,
25,
26,
20,
34,
23,
35,
24,
37,
22,
36,
21,
22,
38,
24,
39,
40,
27,
41,
28,
42,
29,
43,
29,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 8,
lbottom 14,
right 11,
rtop 12,
rbottom 32,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 2934, 10, -3 },
{ 6935, 10, -3 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 32631, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 }
},
y {
{ 306, 10, -2 },
{ 206, 10, -2 },
{ -294, 10, -2 },
{ -244, 10, -2 },
{ -294, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ -29747, 10, -4 },
{ -9053, 10, -4 },
{ 6, 10, -2 },
{ 206, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ -24608, 10, -4 },
{ -14192, 10, -4 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 356, 10, -2 },
{ 306, 10, -2 },
{ 37, 10, -2 },
{ -356, 10, -2 },
{ 187, 10, -2 },
{ -35946, 10, -4 },
{ -56, 10, -2 },
{ -2854, 10, -4 },
{ 25, 10, -2 },
{ -27729, 10, -4 },
{ -11071, 10, -4 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ 118, 10, -2 },
{ -125, 10, -2 },
{ 37, 10, -2 },
{ 30231, 10, -4 },
{ 387, 10, -2 },
{ 40969, 10, -4 },
{ 306, 10, -2 },
{ 368, 10, -2 },
{ 306, 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 {
5,
5,
6,
6,
8,
9,
9,
10,
12,
12,
15,
15,
16,
17,
18,
19,
20,
21,
23,
25,
26,
27,
28
},
aid2 {
9,
13,
8,
10,
13,
10,
17,
18,
16,
19,
25,
26,
20,
23,
24,
22,
21,
22,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 725, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0C81980232C682C00400A803A57254008208002522
0008880126FCD80D6632C4B59B94312A64D411CAE9879DC8908E20000100000040204000020000
008040000000000000'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 "3-[(E)-1-benzoyl-2-(3,4-dimethoxyphenyl)vinyl]-1H-quinoxal
in-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-1-en-2-y
l]-1H-quinoxalin-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-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 "2021.05.07"
},
value sval "3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-1-en-2-y
l]-1H-quinoxalin-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxidanylidene-3-phenyl-pr
op-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 "2021.05.07"
},
value sval "3-[(E)-1-benzoyl-2-(3,4-dimethoxyphenyl)vinyl]-1H-quinoxal
in-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H20N2O4/c1-30-21-13-12-16(15-22(21)31-2)14-18(
24(28)17-8-4-3-5-9-17)23-25(29)27-20-11-7-6-10-19(20)26-23/h3-15H,1-2H3,(H,27,
29)/b18-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JWTHFSCELBOZLV-NBVRZTHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "412.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4)
OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=
C4)OC"
},
{
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 { 77, 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 "412.14230712"
}
},
count {
heavy-atom 31,
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
}
}
}