PC-Compounds ::= {
{
id {
id cid 53383363
},
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
},
element {
o,
o,
n,
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,
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,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
13,
14,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33,
34,
34,
35
},
aid2 {
10,
12,
8,
9,
10,
12,
14,
41,
13,
15,
17,
21,
45,
32,
33,
11,
12,
36,
15,
19,
13,
25,
26,
17,
16,
37,
38,
24,
18,
39,
40,
20,
23,
42,
43,
27,
44,
22,
46,
22,
29,
30,
31,
47,
48,
28,
49,
32,
50,
33,
51,
28,
52,
53,
34,
54,
35,
55,
56,
57,
58,
59,
60,
35,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 11,
bottom 12,
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,
62
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 72992, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 37041, 10, -4 },
{ 81039, 10, -4 },
{ 8271, 10, -3 },
{ 8771, 10, -3 },
{ 2866, 10, -3 },
{ 37041, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 8771, 10, -3 },
{ 9771, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 9771, 10, -3 },
{ 10271, 10, -3 },
{ 49272, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 5135, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 37113, 10, -4 },
{ 68377, 10, -4 },
{ 82318, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 37113, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 8461, 10, -3 },
{ 10081, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 10081, 10, -3 },
{ 10891, 10, -3 }
},
y {
{ 968, 10, -3 },
{ -32, 10, -3 },
{ 968, 10, -3 },
{ -1532, 10, -3 },
{ 2968, 10, -3 },
{ 39568, 10, -4 },
{ -1532, 10, -3 },
{ -32, 10, -3 },
{ 1468, 10, -3 },
{ 1468, 10, -3 },
{ -532, 10, -3 },
{ -532, 10, -3 },
{ 2468, 10, -3 },
{ -2032, 10, -3 },
{ 2468, 10, -3 },
{ -3032, 10, -3 },
{ 2968, 10, -3 },
{ -3532, 10, -3 },
{ 9334, 10, -4 },
{ 25629, 10, -4 },
{ 41659, 10, -4 },
{ 32999, 10, -4 },
{ -4532, 10, -3 },
{ 30027, 10, -4 },
{ -1532, 10, -3 },
{ -32, 10, -3 },
{ 14472, 10, -4 },
{ 24888, 10, -4 },
{ 5032, 10, -3 },
{ 32999, 10, -4 },
{ -5032, 10, -3 },
{ -2032, 10, -3 },
{ -532, 10, -3 },
{ 5032, 10, -3 },
{ 41659, 10, -4 },
{ 278, 10, -3 },
{ -14494, 10, -4 },
{ -21396, 10, -4 },
{ -36146, 10, -4 },
{ -29243, 10, -4 },
{ -1842, 10, -3 },
{ -29494, 10, -4 },
{ -36396, 10, -4 },
{ 3134, 10, -4 },
{ 43708, 10, -4 },
{ 19562, 10, -4 },
{ -51146, 10, -4 },
{ -44243, 10, -4 },
{ 36226, 10, -4 },
{ -1842, 10, -3 },
{ 588, 10, -3 },
{ 11351, 10, -4 },
{ 28009, 10, -4 },
{ 55689, 10, -4 },
{ 2763, 10, -3 },
{ -4495, 10, -3 },
{ -5342, 10, -3 },
{ -55689, 10, -4 },
{ -2652, 10, -3 },
{ -222, 10, -3 },
{ 55689, 10, -4 },
{ 41659, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
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
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
15,
17,
19,
20,
21,
21,
22,
24,
25,
26,
27,
29,
30,
34
},
aid2 {
9,
10,
13,
15,
17,
21,
32,
33,
12,
15,
19,
13,
25,
26,
24,
20,
27,
22,
22,
29,
30,
28,
32,
33,
28,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 779, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
8100000000005881FC00001E00100000000C28C19E043EC0F3C99000A803357754008280203102
2008D9A1B874980860FAC0D5B1942008609600C8C8071889808E00000000000200200000000000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxo-quinoxalin-1-yl]-N-pentyl-2-(4-
pyridyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxo-1-quinoxalinyl]-N-pentyl-2-pyri
din-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxoquinoxalin-1-yl]-N
-pentyl-2-pyridin-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxoquinoxalin-1-yl]-N-pentyl-2-pyri
din-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-(1H-indol-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-pe
ntyl-2-pyridin-4-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-amyl-2-[3-(1H-indol-2-yl)-2-keto-quinoxalin-1-yl]-2-(4-p
yridyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H27N5O2/c1-2-3-8-15-30-27(34)26(19-13-16-29-17
-14-19)33-24-12-7-6-11-22(24)32-25(28(33)35)23-18-20-9-4-5-10-21(20)31-23/h4-7
,9-14,16-18,26,31H,2-3,8,15H2,1H3,(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKQITPLMNXUPSB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "465.21647512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H27N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCNC(=O)C(C1=CC=NC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC5=CC=C
C=C5N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCNC(=O)C(C1=CC=NC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC5=CC=C
C=C5N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 904, 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 "465.21647512"
}
},
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
}
}
}