PC-Compounds ::= {
{
id {
id cid 53383378
},
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
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
12,
17,
31,
39,
33,
40,
10,
11,
12,
13,
15,
16,
19,
43,
17,
25,
45,
34,
35,
14,
17,
41,
15,
18,
13,
16,
23,
24,
22,
21,
26,
42,
20,
28,
21,
29,
44,
27,
46,
34,
47,
35,
48,
30,
32,
27,
49,
50,
36,
51,
37,
52,
31,
53,
33,
38,
54,
38,
55,
56,
37,
57,
58,
59,
40,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 14,
bottom 17,
below 41,
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
},
conformers {
{
x {
{ 81142, 10, -4 },
{ 46501, 10, -4 },
{ 38001, 10, -4 },
{ 2008, 10, -3 },
{ 63821, 10, -4 },
{ 63821, 10, -4 },
{ 82172, 10, -4 },
{ 55161, 10, -4 },
{ 89802, 10, -4 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 72482, 10, -4 },
{ 72482, 10, -4 },
{ 72482, 10, -4 },
{ 55161, 10, -4 },
{ 81142, 10, -4 },
{ 55161, 10, -4 },
{ 46222, 10, -4 },
{ 9189, 10, -3 },
{ 9689, 10, -3 },
{ 9022, 10, -3 },
{ 46222, 10, -4 },
{ 81142, 10, -4 },
{ 72482, 10, -4 },
{ 46501, 10, -4 },
{ 37161, 10, -4 },
{ 37161, 10, -4 },
{ 9689, 10, -3 },
{ 106891, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 89802, 10, -4 },
{ 81142, 10, -4 },
{ 106891, 10, -4 },
{ 111891, 10, -4 },
{ 2918, 10, -3 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 58452, 10, -4 },
{ 46293, 10, -4 },
{ 77558, 10, -4 },
{ 91498, 10, -4 },
{ 6053, 10, -3 },
{ 46293, 10, -4 },
{ 81142, 10, -4 },
{ 67112, 10, -4 },
{ 31804, 10, -4 },
{ 31804, 10, -4 },
{ 9379, 10, -3 },
{ 109991, 10, -4 },
{ 5187, 10, -3 },
{ 37841, 10, -4 },
{ 95172, 10, -4 },
{ 81142, 10, -4 },
{ 109991, 10, -4 },
{ 118091, 10, -4 },
{ 23811, 10, -4 },
{ 25048, 10, -4 },
{ 3303, 10, -3 },
{ 139, 10, -2 },
{ 17864, 10, -4 }
},
y {
{ 10026, 10, -4 },
{ 27, 10, -4 },
{ -45388, 10, -4 },
{ -35042, 10, -4 },
{ 10026, 10, -4 },
{ 30026, 10, -4 },
{ 39914, 10, -4 },
{ -14974, 10, -4 },
{ -14974, 10, -4 },
{ 27, 10, -4 },
{ 15026, 10, -4 },
{ 15026, 10, -4 },
{ 25026, 10, -4 },
{ -4973, 10, -4 },
{ 25026, 10, -4 },
{ 30026, 10, -4 },
{ -4973, 10, -4 },
{ 968, 10, -3 },
{ 42006, 10, -4 },
{ 33346, 10, -4 },
{ 25975, 10, -4 },
{ 30373, 10, -4 },
{ 27, 10, -4 },
{ -14974, 10, -4 },
{ -19974, 10, -4 },
{ 14818, 10, -4 },
{ 25235, 10, -4 },
{ 50666, 10, -4 },
{ 33346, 10, -4 },
{ -29974, 10, -4 },
{ -34974, 10, -4 },
{ -14974, 10, -4 },
{ -29974, 10, -4 },
{ -4973, 10, -4 },
{ -19974, 10, -4 },
{ 50666, 10, -4 },
{ 42006, 10, -4 },
{ -19974, 10, -4 },
{ -50666, 10, -4 },
{ -45458, 10, -4 },
{ 3127, 10, -4 },
{ 348, 10, -3 },
{ 44054, 10, -4 },
{ 19909, 10, -4 },
{ -18074, 10, -4 },
{ 36573, 10, -4 },
{ 6227, 10, -4 },
{ -18074, 10, -4 },
{ 11698, 10, -4 },
{ 28355, 10, -4 },
{ 56035, 10, -4 },
{ 27976, 10, -4 },
{ -33074, 10, -4 },
{ -8773, 10, -4 },
{ -1873, 10, -4 },
{ -26174, 10, -4 },
{ 56035, 10, -4 },
{ 42006, 10, -4 },
{ -16874, 10, -4 },
{ -55426, 10, -4 },
{ -55395, 10, -4 },
{ -4435, 10, -3 },
{ -51278, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
9,
10,
11,
11,
12,
14,
14,
15,
16,
18,
19,
19,
20,
20,
22,
23,
24,
25,
25,
26,
28,
29,
30,
31,
32,
33,
36
},
aid2 {
11,
12,
13,
15,
16,
19,
34,
35,
17,
15,
18,
13,
23,
24,
22,
21,
26,
20,
28,
21,
29,
27,
34,
35,
30,
32,
27,
36,
37,
31,
33,
38,
38,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 969, 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 6
},
{
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 5
},
{
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 '00000371E07BB8000000000000000000000000000001600000003C68
C102000000005891FC00001E00100000000C2CE19E063CC6F3C99400A803357754008288203122
2008D921BEFC980D66FAC4F5BB96382AE6D619CAE807B8D9838E00400002000240200080000400
048040000000000000'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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-
2-oxo-quinoxalin-1-yl]-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-
2-oxo-1-quinoxalinyl]-2-pyridin-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-2-oxoquinoxalin-1-yl]-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-
2-oxoquinoxalin-1-yl]-2-pyridin-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 "N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-
2-oxidanylidene-quinoxalin-1-yl]-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(1H-indol-2-yl)-
2-keto-quinoxalin-1-yl]-2-(4-pyridyl)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/C31H23N5O4/c37-30(33-21-9-10-26-27(18-21)40-16-15
-39-26)29(19-11-13-32-14-12-19)36-25-8-4-3-7-23(25)35-28(31(36)38)24-17-20-5-1
-2-6-22(20)34-24/h1-14,17-18,29,34H,15-16H2,(H,33,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXSUYEOIRYTSCK-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 { 42, 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 "529.17500423"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H23N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC=C3)N4C5=CC=CC=C5N=C(
C4=O)C6=CC7=CC=CC=C7N6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC=C3)N4C5=CC=CC=C5N=C(
C4=O)C6=CC7=CC=CC=C7N6"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.17500423"
}
},
count {
heavy-atom 40,
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
}
}
}