PC-Compounds ::= {
{
id {
id cid 6212449
},
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,
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,
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,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
10,
12,
25,
29,
8,
10,
31,
7,
9,
7,
11,
12,
10,
9,
15,
16,
13,
30,
14,
17,
18,
21,
22,
19,
32,
20,
33,
23,
34,
24,
35,
20,
36,
37,
26,
38,
27,
39,
25,
40,
25,
41,
28,
42,
28,
43,
44,
45,
46,
47
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
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
}
},
stereo {
planar {
left 6,
ltop 7,
lbottom 12,
right 11,
rtop 13,
rbottom 30,
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 {
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 2934, 10, -3 },
{ 6935, 10, -3 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 32631, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 }
},
y {
{ -269, 10, -2 },
{ -219, 10, -2 },
{ 231, 10, -2 },
{ -269, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -27247, 10, -4 },
{ -6553, 10, -4 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ -22108, 10, -4 },
{ -11692, 10, -4 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ 62, 10, -2 },
{ -331, 10, -2 },
{ -33446, 10, -4 },
{ -354, 10, -4 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ -25229, 10, -4 },
{ -8571, 10, -4 },
{ 62, 10, -2 },
{ -181, 10, -2 },
{ 5, 10, -1 },
{ 293, 10, -2 },
{ 143, 10, -2 },
{ -1, 10, 0 },
{ 62, 10, -2 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 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,
7,
8,
8,
9,
13,
13,
14,
14,
15,
16,
17,
18,
19,
21,
22,
23,
24,
26,
27
},
aid2 {
8,
10,
7,
9,
10,
9,
15,
16,
17,
18,
21,
22,
19,
20,
23,
24,
20,
26,
27,
25,
25,
28,
28
}
}
}
}
}
},
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 { 67, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B30000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0C81980232C682C00400A803A57254008208002522
00088801267CD80C6632C4B59B94312864D411C8E9879DC8808E20000000000000204000000000
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)-1-benzoyl-2-(4-methoxyphenyl)vinyl]-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-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1
H-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-(4-methoxyphenyl)-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 "2021.10.14"
},
value sval "3-[(E)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1
H-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-(4-methoxyphenyl)-3-oxidanylidene-3-phenyl-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)-1-benzoyl-2-(4-methoxyphenyl)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/C24H18N2O3/c1-29-18-13-11-16(12-14-18)15-19(23(27
)17-7-3-2-4-8-17)22-24(28)26-21-10-6-5-9-20(21)25-22/h2-15H,1H3,(H,26,28)/b19-
15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DCABMAYQMCFQJB-XDJHFCHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "382.13174244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H18N2O3"
},
{
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)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=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)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=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 { 678, 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 "382.13174244"
}
},
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
}
}
}