PC-Compounds ::= {
{
id {
id cid 24979277
},
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,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30,
30,
31,
31
},
aid2 {
10,
15,
22,
32,
29,
31,
32,
8,
9,
15,
10,
13,
39,
10,
11,
12,
13,
16,
33,
34,
35,
36,
37,
38,
18,
17,
19,
20,
21,
22,
23,
40,
25,
26,
24,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
24,
53,
54,
27,
55,
28,
56,
29,
57,
29,
58,
31,
32,
59,
60,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 107942, 10, -4 },
{ 102942, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71682, 10, -4 },
{ 3732, 10, -3 },
{ 71682, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 80622, 10, -4 },
{ 62622, 10, -4 },
{ 62622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 107942, 10, -4 },
{ 114142, 10, -4 },
{ 107942, 10, -4 },
{ 97573, 10, -4 },
{ 106042, 10, -4 },
{ 108312, 10, -4 },
{ 89282, 10, -4 },
{ 71754, 10, -4 },
{ 71754, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 57264, 10, -4 },
{ 57264, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 }
},
y {
{ 4873, 10, -3 },
{ 1373, 10, -3 },
{ 373, 10, -3 },
{ -2627, 10, -3 },
{ 373, 10, -3 },
{ 2873, 10, -3 },
{ 4873, 10, -3 },
{ 3373, 10, -3 },
{ 3373, 10, -3 },
{ 4373, 10, -3 },
{ 3373, 10, -3 },
{ 2507, 10, -3 },
{ 4373, 10, -3 },
{ -4627, 10, -3 },
{ 1873, 10, -3 },
{ 28384, 10, -4 },
{ -4127, 10, -3 },
{ 49077, 10, -4 },
{ -5127, 10, -3 },
{ -5493, 10, -3 },
{ -3761, 10, -3 },
{ 1373, 10, -3 },
{ 33522, 10, -4 },
{ 43938, 10, -4 },
{ -3127, 10, -3 },
{ -4627, 10, -3 },
{ -2627, 10, -3 },
{ -4127, 10, -3 },
{ -3127, 10, -3 },
{ -1127, 10, -3 },
{ -1627, 10, -3 },
{ -127, 10, -3 },
{ 2753, 10, -3 },
{ 3373, 10, -3 },
{ 3993, 10, -3 },
{ 2197, 10, -3 },
{ 197, 10, -2 },
{ 2817, 10, -3 },
{ 5493, 10, -3 },
{ 22184, 10, -4 },
{ 55276, 10, -4 },
{ -459, 10, -2 },
{ -5437, 10, -3 },
{ -56639, 10, -4 },
{ -5803, 10, -3 },
{ -603, 10, -2 },
{ -5183, 10, -3 },
{ -3451, 10, -3 },
{ -3224, 10, -3 },
{ -4071, 10, -3 },
{ 19556, 10, -4 },
{ 12654, 10, -4 },
{ 30401, 10, -4 },
{ 47059, 10, -4 },
{ -2817, 10, -3 },
{ -5247, 10, -3 },
{ -2007, 10, -3 },
{ -4437, 10, -3 },
{ -17096, 10, -4 },
{ -10193, 10, -4 },
{ -10444, 10, -4 },
{ -17346, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
13,
16,
17,
17,
18,
23,
25,
26,
27,
28
},
aid2 {
13,
16,
18,
23,
25,
26,
24,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 691, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003C60
80000000000000B14000001E00100000000E8CA1980232CE83C00400880225D258028208002122
00088801C67C880E6626C4B1BF973828E5F411D8E80790C0D00FA0000000000000204000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxo-ethyl]
3-(4-tert-butylphenoxy)propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(4-tert-butylphenoxy)propanoic acid
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoeth
yl] 3-(4-tert-butylphenoxy)propanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]
3-(4-tert-butylphenoxy)propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(2,2-dimethyl-3-oxidanylidene-4H-quinoxalin-1-yl)-2-oxi
danylidene-ethyl] 3-(4-tert-butylphenoxy)propanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(4-tert-butylphenoxy)propionic acid
[2-keto-2-(3-keto-2,2-dimethyl-4H-quinoxalin-1-yl)ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H30N2O5/c1-24(2,3)17-10-12-18(13-11-17)31-15-1
4-22(29)32-16-21(28)27-20-9-7-6-8-19(20)26-23(30)25(27,4)5/h6-13H,14-16H2,1-5H
3,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MHLLHLJBJQWIIU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.21547206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H30N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)NC2=CC=CC=C2N1C(=O)COC(=O)CCOC3=CC=C(C=C3)C(C)(C)
C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)NC2=CC=CC=C2N1C(=O)COC(=O)CCOC3=CC=C(C=C3)C(C)(C)
C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 849, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.21547206"
}
},
count {
heavy-atom 32,
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
}
}
}