PC-Compounds ::= {
{
id {
id cid 3481617
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
14,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
13,
16,
8,
11,
29,
9,
13,
30,
12,
16,
39,
10,
14,
8,
10,
15,
17,
18,
19,
26,
16,
13,
27,
28,
14,
22,
23,
20,
31,
21,
32,
33,
34,
35,
36,
37,
38,
21,
40,
41,
24,
42,
25,
43,
25,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
44,
45
},
conformers {
{
x {
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 38, 10, -1 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 49951, 10, -4 },
{ 5203, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 442, 10, -2 },
{ 38, 10, -1 },
{ 318, 10, -2 },
{ 2624, 10, -3 },
{ 2397, 10, -3 },
{ 3244, 10, -3 },
{ 4666, 10, -3 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 106, 10, -2 },
{ -344, 10, -2 },
{ 6, 10, -2 },
{ 256, 10, -2 },
{ -344, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ 306, 10, -2 },
{ -194, 10, -2 },
{ 106, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ 6, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ -34747, 10, -4 },
{ -14053, 10, -4 },
{ -29608, 10, -4 },
{ -19192, 10, -4 },
{ 244, 10, -2 },
{ 9523, 10, -4 },
{ 16426, 10, -4 },
{ -25, 10, -2 },
{ 287, 10, -2 },
{ -256, 10, -2 },
{ 68, 10, -2 },
{ 406, 10, -2 },
{ 468, 10, -2 },
{ 406, 10, -2 },
{ 30969, 10, -4 },
{ 225, 10, -2 },
{ 20231, 10, -4 },
{ -406, 10, -2 },
{ -175, 10, -2 },
{ -13, 10, -2 },
{ -40946, 10, -4 },
{ -7854, 10, -4 },
{ -32729, 10, -4 },
{ -16071, 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,
7,
7,
8,
10,
12,
12,
14,
15,
17,
20,
22,
23,
24
},
aid2 {
12,
16,
10,
14,
8,
15,
17,
16,
14,
22,
23,
20,
21,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 532, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000000000000000000000000000000000000003060
80000000000000814000001E00100000000C28C1980432C082C00000A803257254008200002102
00088881A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-isopropyl-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetami
de"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]-N-propan-2-ylaceta
mide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]-N-pr
opan-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]-N-propan-2-ylaceta
mide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]-N-
propan-2-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-isopropyl-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]acetam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H20N4O2/c1-12(2)21-17(24)11-20-14-8-4-3-7-13(1
4)18-19(25)23-16-10-6-5-9-15(16)22-18/h3-10,12,20H,11H2,1-2H3,(H,21,24)(H,23,2
5)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XPXCLYBWBGARLE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 25, 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 "336.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)NC(=O)CNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)NC(=O)CNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "336.15862589"
}
},
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
}
}
}