PC-Compounds ::= {
{
id {
id cid 71779734
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29
},
aid2 {
15,
18,
28,
29,
8,
18,
31,
12,
15,
34,
9,
13,
8,
9,
11,
10,
15,
14,
17,
16,
30,
13,
19,
20,
16,
32,
33,
35,
36,
37,
21,
22,
38,
23,
39,
24,
25,
23,
40,
41,
26,
42,
27,
43,
28,
44,
28,
45,
46,
47,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
45,
46,
47,
48
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 2068, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 72641, 10, -4 },
{ 49951, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 4666, 10, -3 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 38, 10, -1 },
{ 5203, 10, -3 },
{ 2397, 10, -3 },
{ 38, 10, -1 },
{ 2688, 10, -3 },
{ 2068, 10, -3 },
{ 1448, 10, -3 }
},
y {
{ -344, 10, -2 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 6, 10, -2 },
{ -344, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ -194, 10, -2 },
{ 6, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -194, 10, -2 },
{ -44, 10, -2 },
{ -294, 10, -2 },
{ -144, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -34747, 10, -4 },
{ -14053, 10, -4 },
{ 156, 10, -2 },
{ -29608, 10, -4 },
{ -19192, 10, -4 },
{ 106, 10, -2 },
{ 256, 10, -2 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 256, 10, -2 },
{ 406, 10, -2 },
{ -256, 10, -2 },
{ -25, 10, -2 },
{ -13, 10, -2 },
{ -175, 10, -2 },
{ -406, 10, -2 },
{ 106, 10, -2 },
{ 168, 10, -2 },
{ 106, 10, -2 },
{ -40946, 10, -4 },
{ -7854, 10, -4 },
{ -32729, 10, -4 },
{ -16071, 10, -4 },
{ 44, 10, -2 },
{ 287, 10, -2 },
{ 125, 10, -2 },
{ 368, 10, -2 },
{ 406, 10, -2 },
{ 468, 10, -2 },
{ 406, 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,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
19,
20,
21,
21,
22,
24,
25,
26,
27
},
aid2 {
12,
15,
9,
13,
8,
11,
10,
15,
14,
16,
13,
19,
20,
16,
22,
23,
24,
25,
23,
26,
27,
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 { 641, 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 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 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 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 '00000371E07B30000000000000000000000000000000000000003060
C1000000000000815000001E00100000000C0C81980232C682C00400A803257254008208002522
00088801267CD80C66B2C4B59B94312864D411C8E9879CDCC2CE20000200000200204000040000
040040000000000000'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 "4-methoxy-N-[2-methyl-6-(3-oxo-4H-quinoxalin-2-yl)phenyl]b
enzamide"
},
{
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 "4-methoxy-N-[2-methyl-6-(3-oxo-4H-quinoxalin-2-yl)phenyl]b
enzamide"
},
{
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 "4-methoxy-N-[2-methyl-6-(3-oxo-4H-quinoxalin
-2-yl)phenyl]benzamide"
},
{
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 "4-methoxy-N-[2-methyl-6-(3-oxo-4H-quinoxalin-2-yl)phenyl]b
enzamide"
},
{
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 "4-methoxy-N-[2-methyl-6-(3-oxidanylidene-4H-quinoxalin-2-y
l)phenyl]benzamide"
},
{
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-(3-keto-4H-quinoxalin-2-yl)-6-methyl-phenyl]-4-methox
y-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H19N3O3/c1-14-6-5-7-17(21-23(28)25-19-9-4-3-8-
18(19)24-21)20(14)26-22(27)15-10-12-16(29-2)13-11-15/h3-13H,1-2H3,(H,25,28)(H,
26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XGMWNQREQZWUMH-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 { 35, 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 "385.14264148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H19N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=CC=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=CC=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=C(C=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 "2021.10.14"
},
value fval { 798, 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 "385.14264148"
}
},
count {
heavy-atom 29,
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
}
}
}