PC-Compounds ::= {
{
id {
id cid 53383423
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
11,
17,
31,
37,
8,
12,
17,
9,
11,
39,
10,
13,
32,
36,
10,
11,
38,
14,
15,
16,
18,
13,
19,
21,
40,
41,
42,
43,
44,
45,
46,
47,
48,
20,
22,
23,
24,
49,
26,
27,
25,
50,
29,
51,
30,
52,
25,
53,
54,
28,
55,
33,
56,
32,
34,
31,
57,
31,
58,
33,
59,
35,
60,
36,
61,
62,
63,
64,
65
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 10,
bottom 11,
below 38,
parity any,
type tetrahedral
}
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 81142, 10, -4 },
{ 60161, 10, -4 },
{ 98462, 10, -4 },
{ 55161, 10, -4 },
{ 72482, 10, -4 },
{ 55161, 10, -4 },
{ 2008, 10, -3 },
{ 63821, 10, -4 },
{ 81142, 10, -4 },
{ 63821, 10, -4 },
{ 72482, 10, -4 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 89802, 10, -4 },
{ 76142, 10, -4 },
{ 86142, 10, -4 },
{ 55161, 10, -4 },
{ 72482, 10, -4 },
{ 37561, 10, -4 },
{ 46501, 10, -4 },
{ 37561, 10, -4 },
{ 72482, 10, -4 },
{ 81142, 10, -4 },
{ 28501, 10, -4 },
{ 28501, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 81142, 10, -4 },
{ 89802, 10, -4 },
{ 89802, 10, -4 },
{ 2918, 10, -3 },
{ 2918, 10, -3 },
{ 38001, 10, -4 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 98462, 10, -4 },
{ 63821, 10, -4 },
{ 69381, 10, -4 },
{ 86702, 10, -4 },
{ 95172, 10, -4 },
{ 92902, 10, -4 },
{ 70772, 10, -4 },
{ 73042, 10, -4 },
{ 81511, 10, -4 },
{ 91511, 10, -4 },
{ 89242, 10, -4 },
{ 80772, 10, -4 },
{ 37633, 10, -4 },
{ 37633, 10, -4 },
{ 67112, 10, -4 },
{ 81142, 10, -4 },
{ 23143, 10, -4 },
{ 23143, 10, -4 },
{ 5187, 10, -3 },
{ 37841, 10, -4 },
{ 81142, 10, -4 },
{ 95172, 10, -4 },
{ 23811, 10, -4 },
{ 43406, 10, -4 },
{ 29045, 10, -4 },
{ 14619, 10, -4 },
{ 104662, 10, -4 },
{ 98462, 10, -4 },
{ 92262, 10, -4 }
},
y {
{ 5346, 10, -4 },
{ -18314, 10, -4 },
{ 35346, 10, -4 },
{ 346, 10, -4 },
{ -9654, 10, -4 },
{ 20346, 10, -4 },
{ -29722, 10, -4 },
{ 5346, 10, -4 },
{ -14654, 10, -4 },
{ 15346, 10, -4 },
{ 346, 10, -4 },
{ 5346, 10, -4 },
{ 15346, 10, -4 },
{ -19654, 10, -4 },
{ -23314, 10, -4 },
{ -5993, 10, -4 },
{ -9654, 10, -4 },
{ 20346, 10, -4 },
{ -0, 10, 0 },
{ -14654, 10, -4 },
{ 20693, 10, -4 },
{ 30346, 10, -4 },
{ 15346, 10, -4 },
{ 5138, 10, -4 },
{ 15554, 10, -4 },
{ -24654, 10, -4 },
{ -9654, 10, -4 },
{ -29654, 10, -4 },
{ 35346, 10, -4 },
{ 20346, 10, -4 },
{ 30346, 10, -4 },
{ -24654, 10, -4 },
{ -14654, 10, -4 },
{ -40069, 10, -4 },
{ -45346, 10, -4 },
{ -40138, 10, -4 },
{ 45346, 10, -4 },
{ -854, 10, -4 },
{ -15023, 10, -4 },
{ -25023, 10, -4 },
{ -22754, 10, -4 },
{ -14284, 10, -4 },
{ -20214, 10, -4 },
{ -28683, 10, -4 },
{ -26414, 10, -4 },
{ -9093, 10, -4 },
{ -624, 10, -4 },
{ -2893, 10, -4 },
{ -62, 10, -2 },
{ 26892, 10, -4 },
{ 33446, 10, -4 },
{ 9146, 10, -4 },
{ 2017, 10, -4 },
{ 18675, 10, -4 },
{ -27754, 10, -4 },
{ -3454, 10, -4 },
{ 41546, 10, -4 },
{ 17246, 10, -4 },
{ -11554, 10, -4 },
{ -43106, 10, -4 },
{ -51546, 10, -4 },
{ -43217, 10, -4 },
{ 45346, 10, -4 },
{ 51546, 10, -4 },
{ 45346, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
12,
12,
13,
18,
18,
19,
20,
20,
21,
22,
23,
24,
26,
27,
28,
28,
29,
30,
32,
34,
35
},
aid2 {
32,
36,
11,
13,
19,
21,
22,
23,
24,
26,
27,
25,
29,
30,
25,
28,
33,
32,
34,
31,
31,
33,
35,
36
}
}
}
}
}
},
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 { 859, 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 5
},
{
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
C1020000000000B1F400001E00100000000CACC19E063EC6F3C81400A803357754008288203522
2008D821BE7CD80C66F2C4B5BB94312864D611C8E98798C9E09E28000200000200205000040000
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-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-
2H-quinoxaline-2-carboxamide"
},
{
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-tert-butyl-3-(4-methoxyphenyl)-1-[oxo(6-quinolinyl)methy
l]-2H-quinoxaline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-(4-methoxyphenyl)-1-(quinolin
e-6-carbonyl)-2H-quinoxaline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-
2H-quinoxaline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-(4-methoxyphenyl)-1-quinolin-6-ylcarbonyl-2
H-quinoxaline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-tert-butyl-3-(4-methoxyphenyl)-1-(quinoline-6-carbonyl)-
2H-quinoxaline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H28N4O3/c1-30(2,3)33-28(35)27-26(19-11-14-22(3
7-4)15-12-19)32-24-9-5-6-10-25(24)34(27)29(36)21-13-16-23-20(18-21)8-7-17-31-2
3/h5-18,27H,1-4H3,(H,33,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JOOZZEHPIHXSRR-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 { 49, 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 "492.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC4=C(C=C3)N=CC=C
4)C5=CC=C(C=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3=CC4=C(C=C3)N=CC=C
4)C5=CC=C(C=C5)OC"
},
{
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 { 839, 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 "492.21614077"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}