PC-Compounds ::= {
{
id {
id cid 3358247
},
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,
49,
50,
51
},
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,
c,
h,
h,
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,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
13,
21,
9,
13,
39,
12,
14,
42,
17,
21,
45,
16,
18,
8,
10,
11,
28,
9,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
13,
40,
41,
15,
19,
16,
20,
21,
18,
24,
25,
22,
43,
23,
44,
23,
46,
47,
26,
48,
27,
49,
27,
50,
51
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
49,
50,
51
},
conformers {
{
x {
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 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 },
{ 2397, 10, -3 },
{ 44106, 10, -4 },
{ 40121, 10, -4 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 3554, 10, -3 },
{ 2934, 10, -3 },
{ 2314, 10, -3 },
{ 1758, 10, -3 },
{ 1531, 10, -3 },
{ 2378, 10, -3 },
{ 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 {
{ 31, 10, -2 },
{ -419, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ -419, 10, -2 },
{ -219, 10, -2 },
{ 381, 10, -2 },
{ 331, 10, -2 },
{ 231, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ -369, 10, -2 },
{ -269, 10, -2 },
{ -69, 10, -2 },
{ -269, 10, -2 },
{ -369, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -42247, 10, -4 },
{ -21553, 10, -4 },
{ -37108, 10, -4 },
{ -26692, 10, -4 },
{ 412, 10, -2 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 24177, 10, -4 },
{ 17274, 10, -4 },
{ 481, 10, -2 },
{ 543, 10, -2 },
{ 481, 10, -2 },
{ 38469, 10, -4 },
{ 3, 10, 0 },
{ 27731, 10, -4 },
{ 212, 10, -2 },
{ 2023, 10, -4 },
{ 8926, 10, -4 },
{ -1, 10, 0 },
{ -7, 10, -2 },
{ -331, 10, -2 },
{ -481, 10, -2 },
{ -88, 10, -2 },
{ -25, 10, -1 },
{ -48446, 10, -4 },
{ -15354, 10, -4 },
{ -40229, 10, -4 },
{ -23571, 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,
14,
14,
15,
16,
17,
17,
18,
19,
20,
22,
24,
25,
26
},
aid2 {
17,
21,
16,
18,
15,
19,
20,
21,
18,
24,
25,
22,
23,
23,
26,
27,
27
}
}
}
}
}
},
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 { 56, 10, 1 }
},
{
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 7
},
{
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
80000000000000814000001E00100000000D08C1980432C082C00000A803257254008200002102
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-isopentyl-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 "N-(3-methylbutyl)-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]a
cetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-methylbutyl)-2-[2-(3-oxo-4H-quinoxalin-
2-yl)anilino]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-methylbutyl)-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]a
cetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-methylbutyl)-2-[[2-(3-oxidanylidene-4H-quinoxalin-2-y
l)phenyl]amino]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-isoamyl-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24N4O2/c1-14(2)11-12-22-19(26)13-23-16-8-4-3-
7-15(16)20-21(27)25-18-10-6-5-9-17(18)24-20/h3-10,14,23H,11-13H2,1-2H3,(H,22,2
6)(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VVFKKGWJAZDUFP-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 { 34, 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 "364.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCNC(=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)CCNC(=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 "364.18992602"
}
},
count {
heavy-atom 27,
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
}
}
}