PC-Compounds ::= {
{
id {
id cid 41272347
},
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
},
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,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
14,
22,
8,
9,
12,
29,
14,
15,
44,
18,
23,
22,
24,
49,
10,
11,
13,
30,
10,
31,
32,
11,
33,
34,
35,
36,
37,
38,
14,
39,
40,
41,
42,
43,
16,
17,
18,
19,
20,
45,
22,
21,
46,
21,
47,
48,
24,
25,
26,
27,
50,
28,
51,
28,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 5666, 10, -3 },
{ 4166, 10, -3 },
{ 5666, 10, -3 },
{ 4666, 10, -3 },
{ 6166, 10, -3 },
{ 4666, 10, -3 },
{ 6166, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 38, 10, -1 },
{ 5356, 10, -3 },
{ 36911, 10, -4 },
{ 36911, 10, -4 },
{ 55584, 10, -4 },
{ 62486, 10, -4 },
{ 47737, 10, -4 },
{ 40834, 10, -4 },
{ 6641, 10, -3 },
{ 6641, 10, -3 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 6703, 10, -3 },
{ 6476, 10, -3 },
{ 56291, 10, -4 },
{ 49951, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 1011, 10, -3 },
{ -3989, 10, -3 },
{ 2011, 10, -3 },
{ -489, 10, -3 },
{ -1989, 10, -3 },
{ -3989, 10, -3 },
{ 3743, 10, -3 },
{ 2877, 10, -3 },
{ 2011, 10, -3 },
{ 3743, 10, -3 },
{ 2877, 10, -3 },
{ 1011, 10, -3 },
{ 4609, 10, -3 },
{ 511, 10, -3 },
{ -989, 10, -3 },
{ -1989, 10, -3 },
{ -489, 10, -3 },
{ -2489, 10, -3 },
{ -2489, 10, -3 },
{ -989, 10, -3 },
{ -1989, 10, -3 },
{ -3489, 10, -3 },
{ -2489, 10, -3 },
{ -3489, 10, -3 },
{ -19544, 10, -4 },
{ -40237, 10, -4 },
{ -24682, 10, -4 },
{ -35098, 10, -4 },
{ 1511, 10, -3 },
{ 428, 10, -2 },
{ 32755, 10, -4 },
{ 24785, 10, -4 },
{ 14004, 10, -4 },
{ 17989, 10, -4 },
{ 43536, 10, -4 },
{ 39551, 10, -4 },
{ 24785, 10, -4 },
{ 32755, 10, -4 },
{ 11186, 10, -4 },
{ 4284, 10, -4 },
{ 4299, 10, -3 },
{ 5146, 10, -3 },
{ 4919, 10, -3 },
{ -799, 10, -3 },
{ 131, 10, -3 },
{ -3109, 10, -3 },
{ -679, 10, -3 },
{ -2299, 10, -3 },
{ -4609, 10, -3 },
{ -13344, 10, -4 },
{ -46437, 10, -4 },
{ -21562, 10, -4 },
{ -38219, 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,
15,
15,
16,
17,
18,
19,
20,
23,
23,
24,
25,
26,
27
},
aid2 {
18,
23,
22,
24,
16,
17,
19,
20,
22,
21,
21,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 1,
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 { 612, 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 3
},
{
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 3
},
{
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 4
},
{
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
81000000000000814000001E00100000000D08C1980432C083C00000A803257254008200002102
00088881A874980860B2C095B1942008609400C8C8071C88808E00000000000200200000000000
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 "2-(4-methylpiperidin-1-ium-1-yl)-N-[2-(3-oxo-4H-quinoxalin
-2-yl)phenyl]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 "2-(4-methyl-1-piperidin-1-iumyl)-N-[2-(3-oxo-4H-quinoxalin
-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-methylpiperidin-1-ium-1-yl)-N-[2-(3-oxo-4H<
/I>-quinoxalin-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-methylpiperidin-1-ium-1-yl)-N-[2-(3-oxo-4H-quinoxalin
-2-yl)phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-methylpiperidin-1-ium-1-yl)-N-[2-(3-oxidanylidene-4H-
quinoxalin-2-yl)phenyl]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-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-2-(4-methylpiperid
in-1-ium-1-yl)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/C22H24N4O2/c1-15-10-12-26(13-11-15)14-20(27)23-17
-7-3-2-6-16(17)21-22(28)25-19-9-5-4-8-18(19)24-21/h2-9,15H,10-14H2,1H3,(H,23,2
7)(H,25,28)/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VPZWWPAQWHQOPU-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "377.19775105"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25N4O2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O"
},
{
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 { 75, 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 "377.19775105"
}
},
count {
heavy-atom 28,
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
}
}
}