PC-Compounds ::= {
{
id {
id cid 53129319
},
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,
52,
53,
54
},
element {
o,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
30,
30,
30
},
aid2 {
13,
18,
29,
8,
12,
13,
14,
17,
18,
19,
22,
29,
30,
51,
9,
31,
32,
10,
33,
34,
11,
35,
36,
12,
16,
15,
14,
37,
38,
20,
39,
21,
40,
22,
24,
19,
23,
21,
41,
42,
26,
25,
43,
44,
27,
45,
29,
46,
47,
28,
48,
28,
49,
50,
52,
53,
54
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 7292, 10, -3 },
{ 7292, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 81981, 10, -4 },
{ 81981, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 4454, 10, -3 },
{ 40555, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 51335, 10, -4 },
{ 59306, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 72849, 10, -4 },
{ 72849, 10, -4 },
{ 87338, 10, -4 },
{ 87338, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 67272, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 }
},
y {
{ -12327, 10, -4 },
{ -2327, 10, -4 },
{ 27673, 10, -4 },
{ -27327, 10, -4 },
{ -2327, 10, -4 },
{ 17673, 10, -4 },
{ 42673, 10, -4 },
{ -32327, 10, -4 },
{ -42327, 10, -4 },
{ -47327, 10, -4 },
{ -42327, 10, -4 },
{ -32327, 10, -4 },
{ -17327, 10, -4 },
{ -12327, 10, -4 },
{ -2698, 10, -3 },
{ -47673, 10, -4 },
{ 2673, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ -32118, 10, -4 },
{ -42535, 10, -4 },
{ 12673, 10, -4 },
{ 17673, 10, -4 },
{ -2673, 10, -4 },
{ 27673, 10, -4 },
{ 1802, 10, -3 },
{ 2465, 10, -4 },
{ 12881, 10, -4 },
{ 32673, 10, -4 },
{ 47673, 10, -4 },
{ -26501, 10, -4 },
{ -33403, 10, -4 },
{ -4125, 10, -3 },
{ -48153, 10, -4 },
{ -52076, 10, -4 },
{ -52076, 10, -4 },
{ -1125, 10, -3 },
{ -18153, 10, -4 },
{ -2078, 10, -3 },
{ -53873, 10, -4 },
{ -28998, 10, -4 },
{ -45656, 10, -4 },
{ 11847, 10, -4 },
{ 1875, 10, -3 },
{ -8873, 10, -4 },
{ 33499, 10, -4 },
{ 26597, 10, -4 },
{ 2422, 10, -3 },
{ -656, 10, -4 },
{ 16002, 10, -4 },
{ 45773, 10, -4 },
{ 42304, 10, -4 },
{ 50773, 10, -4 },
{ 53043, 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,
15,
16,
17,
17,
18,
20,
22,
24,
26,
27
},
aid2 {
17,
18,
19,
22,
12,
16,
15,
20,
21,
22,
24,
19,
21,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 707, 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 1
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000B14000001E00100000000C08C1980432C083C00000A803257254008200002102
00088881B87488086032C091B1942008609600C8C8071883800E00000000000200200000000000
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 "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-3-oxo-
quinoxalin-2-yl]-N-methyl-propanamide"
},
{
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 "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxo-2
-quinoxalinyl]-N-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-
3-oxoquinoxalin-2-yl]-N-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxoqu
inoxalin-2-yl]-N-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-eth
yl]-3-oxidanylidene-quinoxalin-2-yl]-N-methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-3-ket
o-quinoxalin-2-yl]-N-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H24N4O3/c1-24-21(28)13-12-18-23(30)27(20-11-5-
3-9-17(20)25-18)15-22(29)26-14-6-8-16-7-2-4-10-19(16)26/h2-5,7,9-11H,6,8,12-15
H2,1H3,(H,24,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MVMABLCRMZGXLF-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 { 15, 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 "404.18484064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H24N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43"
},
{
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 { 821, 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 "404.18484064"
}
},
count {
heavy-atom 30,
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
}
}
}