PC-Compounds ::= {
{
id {
id cid 53383136
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
10,
16,
7,
11,
16,
8,
10,
37,
17,
19,
20,
24,
9,
10,
36,
12,
13,
14,
15,
18,
17,
21,
38,
39,
40,
41,
42,
43,
44,
45,
46,
20,
22,
19,
23,
24,
47,
25,
27,
26,
48,
29,
49,
28,
50,
51,
31,
32,
28,
52,
30,
53,
54,
30,
55,
56,
33,
57,
34,
58,
35,
59,
35,
60,
61
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 9,
bottom 10,
below 36,
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
},
conformers {
{
x {
{ 3634, 10, -3 },
{ 70981, 10, -4 },
{ 5366, 10, -3 },
{ 40001, 10, -4 },
{ 5366, 10, -3 },
{ 79641, 10, -4 },
{ 5366, 10, -3 },
{ 3, 10, 0 },
{ 6232, 10, -3 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ 30001, 10, -4 },
{ 3, 10, 0 },
{ 6232, 10, -3 },
{ 6232, 10, -3 },
{ 45, 10, -1 },
{ 70981, 10, -4 },
{ 6232, 10, -3 },
{ 70981, 10, -4 },
{ 3606, 10, -3 },
{ 5322, 10, -3 },
{ 3606, 10, -3 },
{ 79641, 10, -4 },
{ 70981, 10, -4 },
{ 27, 10, -1 },
{ 71141, 10, -4 },
{ 27, 10, -1 },
{ 5314, 10, -3 },
{ 62161, 10, -4 },
{ 79641, 10, -4 },
{ 70981, 10, -4 },
{ 88301, 10, -4 },
{ 79641, 10, -4 },
{ 88301, 10, -4 },
{ 48291, 10, -4 },
{ 431, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 23801, 10, -4 },
{ 30001, 10, -4 },
{ 36201, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 70981, 10, -4 },
{ 36132, 10, -4 },
{ 47887, 10, -4 },
{ 36132, 10, -4 },
{ 8501, 10, -3 },
{ 21642, 10, -4 },
{ 76546, 10, -4 },
{ 21642, 10, -4 },
{ 47759, 10, -4 },
{ 62185, 10, -4 },
{ 79641, 10, -4 },
{ 65611, 10, -4 },
{ 93671, 10, -4 },
{ 79641, 10, -4 },
{ 93671, 10, -4 }
},
y {
{ -4654, 10, -4 },
{ 5346, 10, -4 },
{ 5346, 10, -4 },
{ -18314, 10, -4 },
{ 25346, 10, -4 },
{ -19654, 10, -4 },
{ -4654, 10, -4 },
{ -18314, 10, -4 },
{ -9654, 10, -4 },
{ -9654, 10, -4 },
{ 10346, 10, -4 },
{ -18314, 10, -4 },
{ -28314, 10, -4 },
{ -8313, 10, -4 },
{ -19654, 10, -4 },
{ 10346, 10, -4 },
{ 20346, 10, -4 },
{ -4654, 10, -4 },
{ 20346, 10, -4 },
{ -24654, 10, -4 },
{ 5, 10, -1 },
{ -24722, 10, -4 },
{ 25693, 10, -4 },
{ -9654, 10, -4 },
{ 25346, 10, -4 },
{ 10138, 10, -4 },
{ -35069, 10, -4 },
{ 20554, 10, -4 },
{ -35138, 10, -4 },
{ -40346, 10, -4 },
{ 20346, 10, -4 },
{ 35346, 10, -4 },
{ 25346, 10, -4 },
{ 40346, 10, -4 },
{ 35346, 10, -4 },
{ -1554, 10, -4 },
{ -23683, 10, -4 },
{ -12114, 10, -4 },
{ -18314, 10, -4 },
{ -24514, 10, -4 },
{ -28315, 10, -4 },
{ -34514, 10, -4 },
{ -28314, 10, -4 },
{ -8313, 10, -4 },
{ -2113, 10, -4 },
{ -8314, 10, -4 },
{ 1546, 10, -4 },
{ -12, 10, -2 },
{ -2156, 10, -3 },
{ 31892, 10, -4 },
{ -6554, 10, -4 },
{ 7017, 10, -4 },
{ -38106, 10, -4 },
{ 23675, 10, -4 },
{ -38217, 10, -4 },
{ -46546, 10, -4 },
{ 14146, 10, -4 },
{ 38446, 10, -4 },
{ 22246, 10, -4 },
{ 46546, 10, -4 },
{ 38446, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
9,
9,
11,
11,
15,
15,
16,
17,
18,
20,
21,
22,
23,
25,
25,
26,
27,
29,
31,
32,
33,
34
},
aid2 {
11,
16,
17,
19,
20,
24,
10,
15,
18,
17,
21,
20,
22,
19,
23,
24,
27,
26,
29,
28,
31,
32,
28,
30,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 { 812, 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
C1020000000000B1F400001E00100000000CA8C19E043EC0F3C81000A803357754008280203102
2008D821B874980860F2C095B1942008609600C8C8071889C09E80000000000200200000000000
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-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-(4-quino
lyl)acetamide"
},
{
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-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-(4-quinol
inyl)acetamide"
},
{
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-2-(2-oxo-3-phenylquinoxalin-1-y
l)-2-quinolin-4-ylacetamide"
},
{
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-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-quinolin-
4-ylacetamide"
},
{
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-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-
2-quinolin-4-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-tert-butyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-quin
olyl)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/C29H26N4O2/c1-29(2,3)32-27(34)26(21-17-18-30-22-1
4-8-7-13-20(21)22)33-24-16-10-9-15-23(24)31-25(28(33)35)19-11-5-4-6-12-19/h4-1
8,26H,1-3H3,(H,32,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZNRKELPJCCFVAC-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 { 48, 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 "462.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
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)C(C1=CC=NC2=CC=CC=C12)N3C4=CC=CC=C4N=C(C3=O)
C5=CC=CC=C5"
},
{
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)C(C1=CC=NC2=CC=CC=C12)N3C4=CC=CC=C4N=C(C3=O)
C5=CC=CC=C5"
},
{
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 { 747, 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 "462.20557608"
}
},
count {
heavy-atom 35,
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
}
}
}