PC-Compounds ::= {
{
id {
id cid 4134169
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
10,
19,
7,
10,
31,
11,
12,
34,
17,
19,
37,
14,
18,
8,
9,
26,
9,
27,
28,
29,
30,
11,
32,
33,
13,
15,
14,
16,
19,
20,
35,
21,
36,
18,
22,
23,
21,
38,
39,
24,
40,
25,
41,
25,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 28, 10, -1 },
{ 33, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 36395, 10, -4 },
{ 22174, 10, -4 },
{ 26923, 10, -4 },
{ 3775, 10, -3 },
{ 28251, 10, -4 },
{ 5203, 10, -3 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 49951, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 1127, 10, -3 },
{ -3373, 10, -3 },
{ 2627, 10, -3 },
{ 127, 10, -3 },
{ -3373, 10, -3 },
{ -1373, 10, -3 },
{ 3127, 10, -3 },
{ 3127, 10, -3 },
{ 3993, 10, -3 },
{ 1627, 10, -3 },
{ 1127, 10, -3 },
{ -373, 10, -3 },
{ -1373, 10, -3 },
{ -1873, 10, -3 },
{ 127, 10, -3 },
{ -1873, 10, -3 },
{ -2873, 10, -3 },
{ -1873, 10, -3 },
{ -2873, 10, -3 },
{ -373, 10, -3 },
{ -1373, 10, -3 },
{ -34077, 10, -4 },
{ -13384, 10, -4 },
{ -28938, 10, -4 },
{ -18522, 10, -4 },
{ 25281, 10, -4 },
{ 3339, 10, -3 },
{ 25164, 10, -4 },
{ 43915, 10, -4 },
{ 43915, 10, -4 },
{ 2937, 10, -3 },
{ 10193, 10, -4 },
{ 17096, 10, -4 },
{ -183, 10, -3 },
{ 747, 10, -3 },
{ -2493, 10, -3 },
{ -3993, 10, -3 },
{ -63, 10, -3 },
{ -1683, 10, -3 },
{ -40276, 10, -4 },
{ -7184, 10, -4 },
{ -32059, 10, -4 },
{ -15401, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
12,
12,
13,
14,
15,
16,
17,
17,
18,
20,
22,
23,
24
},
aid2 {
17,
19,
14,
18,
13,
15,
16,
19,
20,
21,
18,
22,
23,
21,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 558, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000018000000000000003060
80000000000000814000001E00100000000C28C1980430C082C00000A803257254008200002102
00088881A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000
040040000000000000'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 "N-cyclopropyl-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]aceta
mide"
},
{
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 "N-cyclopropyl-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]aceta
mide"
},
{
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 "N-cyclopropyl-2-[2-(3-oxo-4H-quinoxalin-2-yl
)anilino]acetamide"
},
{
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 "N-cyclopropyl-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]aceta
mide"
},
{
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 "N-cyclopropyl-2-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)ph
enyl]amino]ethanamide"
},
{
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 "N-cyclopropyl-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]acet
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H18N4O2/c24-17(21-12-9-10-12)11-20-14-6-2-1-5-
13(14)18-19(25)23-16-8-4-3-7-15(16)22-18/h1-8,12,20H,9-11H2,(H,21,24)(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLMBUWODFFEYBD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "334.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=O)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O"
},
{
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 { 826, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.14297583"
}
},
count {
heavy-atom 25,
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
}
}
}