PC-Compounds ::= {
{
id {
id cid 16800367
},
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,
n,
n,
n,
n,
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,
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,
9,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
10,
20,
7,
8,
9,
10,
11,
33,
16,
20,
42,
13,
17,
10,
27,
28,
14,
29,
30,
15,
31,
32,
12,
18,
13,
19,
20,
34,
35,
36,
37,
38,
39,
17,
23,
24,
22,
41,
21,
40,
22,
43,
44,
25,
45,
26,
46,
26,
47,
48
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
46,
47,
48
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 49951, 10, -4 },
{ 442, 10, -2 },
{ 38, 10, -1 },
{ 318, 10, -2 },
{ 61521, 10, -4 },
{ 55321, 10, -4 },
{ 49121, 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 {
{ 156, 10, -2 },
{ -344, 10, -2 },
{ 256, 10, -2 },
{ 6, 10, -2 },
{ -344, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 106, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ -194, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ -294, 10, -2 },
{ -194, 10, -2 },
{ 6, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -144, 10, -2 },
{ -44, 10, -2 },
{ -34747, 10, -4 },
{ -14053, 10, -4 },
{ -29608, 10, -4 },
{ -19192, 10, -4 },
{ 16677, 10, -4 },
{ 9774, 10, -4 },
{ 31677, 10, -4 },
{ 24774, 10, -4 },
{ 24774, 10, -4 },
{ 31677, 10, -4 },
{ -25, 10, -2 },
{ 406, 10, -2 },
{ 468, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ 468, 10, -2 },
{ 406, 10, -2 },
{ -256, 10, -2 },
{ 68, 10, -2 },
{ -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,
11,
11,
12,
13,
16,
16,
17,
18,
19,
21,
23,
24,
25
},
aid2 {
16,
20,
13,
17,
12,
18,
19,
20,
17,
23,
24,
22,
21,
22,
25,
26,
26
}
}
}
}
}
},
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 { 544, 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 2
},
{
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 6
},
{
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
80000000000000814000001E00100000000C08C1980432C083C00000A803257254008200002102
00088801A874980860B2C095B1942008609400C8C8071C88808E00000000000200200000000000
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 "2-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]ace
tamide"
},
{
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-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]ace
tamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2
-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(diethylamino)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]ace
tamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(diethylamino)-N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)
phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(diethylamino)-N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]ac
etamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H22N4O2/c1-3-24(4-2)13-18(25)21-15-10-6-5-9-14
(15)19-20(26)23-17-12-8-7-11-16(17)22-19/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,23,
26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZVCKRNZWLYWBAB-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 { 23, 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 "350.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CC(=O)NC1=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 "CCN(CC)CC(=O)NC1=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 { 738, 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 "350.17427596"
}
},
count {
heavy-atom 26,
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
}
}
}