PC-Compounds ::= {
{
id {
id cid 24792604
},
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,
64,
65,
66,
67,
68,
69,
70
},
element {
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
14,
15,
16,
17,
33,
37,
9,
12,
17,
14,
16,
20,
15,
17,
21,
10,
13,
15,
11,
14,
38,
12,
16,
39,
18,
40,
19,
41,
42,
24,
25,
22,
23,
43,
26,
27,
28,
31,
32,
44,
45,
46,
47,
48,
49,
29,
50,
30,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
33,
61,
33,
62,
34,
63,
35,
64,
36,
65,
36,
66,
67,
68,
69,
70
},
order {
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 13,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 18,
below 40,
parity clockwise,
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,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 36193, 10, -4 },
{ 62184, 10, -4 },
{ 47041, 10, -4 },
{ 85749, 10, -4 },
{ 88627, 10, -4 },
{ 68206, 10, -4 },
{ 39021, 10, -4 },
{ 73153, 10, -4 },
{ 60116, 10, -4 },
{ 52026, 10, -4 },
{ 55116, 10, -4 },
{ 65116, 10, -4 },
{ 52026, 10, -4 },
{ 42085, 10, -4 },
{ 63212, 10, -4 },
{ 47058, 10, -4 },
{ 76233, 10, -4 },
{ 70994, 10, -4 },
{ 47958, 10, -4 },
{ 29511, 10, -4 },
{ 79031, 10, -4 },
{ 38013, 10, -4 },
{ 53836, 10, -4 },
{ 66926, 10, -4 },
{ 80939, 10, -4 },
{ 2, 10, 0 },
{ 32601, 10, -4 },
{ 2642, 10, -3 },
{ 72804, 10, -4 },
{ 86817, 10, -4 },
{ 88976, 10, -4 },
{ 74963, 10, -4 },
{ 82749, 10, -4 },
{ 94854, 10, -4 },
{ 80841, 10, -4 },
{ 90786, 10, -4 },
{ 8456, 10, -3 },
{ 49388, 10, -4 },
{ 57732, 10, -4 },
{ 62301, 10, -4 },
{ 50317, 10, -4 },
{ 56844, 10, -4 },
{ 44314, 10, -4 },
{ 37365, 10, -4 },
{ 31847, 10, -4 },
{ 38662, 10, -4 },
{ 4882, 10, -3 },
{ 5748, 10, -3 },
{ 58852, 10, -4 },
{ 6076, 10, -3 },
{ 83461, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 38497, 10, -4 },
{ 34517, 10, -4 },
{ 26704, 10, -4 },
{ 20524, 10, -4 },
{ 24504, 10, -4 },
{ 32317, 10, -4 },
{ 70282, 10, -4 },
{ 92983, 10, -4 },
{ 91498, 10, -4 },
{ 68797, 10, -4 },
{ 10102, 10, -3 },
{ 7832, 10, -3 },
{ 94431, 10, -4 },
{ 90224, 10, -4 },
{ 82038, 10, -4 },
{ 78896, 10, -4 }
},
y {
{ -13242, 10, -4 },
{ -30459, 10, -4 },
{ 20145, 10, -4 },
{ -7978, 10, -4 },
{ 36684, 10, -4 },
{ -5188, 10, -4 },
{ 4295, 10, -4 },
{ -20503, 10, -4 },
{ -11066, 10, -4 },
{ -5188, 10, -4 },
{ 4323, 10, -4 },
{ 4323, 10, -4 },
{ -16943, 10, -4 },
{ -5162, 10, -4 },
{ -20512, 10, -4 },
{ 10145, 10, -4 },
{ -11052, 10, -4 },
{ 12413, 10, -4 },
{ -26079, 10, -4 },
{ 7385, 10, -4 },
{ -28593, 10, -4 },
{ -27125, 10, -4 },
{ -34169, 10, -4 },
{ 21548, 10, -4 },
{ 11368, 10, -4 },
{ 10475, 10, -4 },
{ 16896, 10, -4 },
{ -2125, 10, -4 },
{ 29639, 10, -4 },
{ 19458, 10, -4 },
{ -27548, 10, -4 },
{ -37729, 10, -4 },
{ 28593, 10, -4 },
{ -35638, 10, -4 },
{ -45819, 10, -4 },
{ -44774, 10, -4 },
{ 45819, 10, -4 },
{ -13268, 10, -4 },
{ 1241, 10, -3 },
{ 9847, 10, -4 },
{ -10984, 10, -4 },
{ -20845, 10, -4 },
{ -21063, 10, -4 },
{ -20958, 10, -4 },
{ -27773, 10, -4 },
{ -33291, 10, -4 },
{ -37813, 10, -4 },
{ -39185, 10, -4 },
{ -30525, 10, -4 },
{ 22197, 10, -4 },
{ 5704, 10, -4 },
{ 16372, 10, -4 },
{ 12391, 10, -4 },
{ 4579, 10, -4 },
{ 1498, 10, -3 },
{ 22792, 10, -4 },
{ 18812, 10, -4 },
{ -209, 10, -4 },
{ -8022, 10, -4 },
{ -4041, 10, -4 },
{ 35303, 10, -4 },
{ 1881, 10, -3 },
{ -21884, 10, -4 },
{ -38377, 10, -4 },
{ -3499, 10, -3 },
{ -51483, 10, -4 },
{ -4979, 10, -3 },
{ 48341, 10, -4 },
{ 51483, 10, -4 },
{ 43297, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
18,
18,
21,
21,
24,
25,
29,
30,
31,
32,
34,
35
},
aid2 {
13,
38,
39,
18,
24,
25,
31,
32,
29,
30,
33,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 959, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 6
},
{
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 '00000371F07B3800000000000000000000000000000162C580003060
00000000162C00014000001E00000000000DACC1980633C6830004008802255250008208002122
000888018E6C888C663AC4F1BB9430286CC733C8E8279DDBE39EA0000000000000004000000000
000000000000000000'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 "(1S,2R,7S,8R)-10-tert-butyl-2-isobutyl-7-(4-methoxyphenyl)
-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-tert-butyl-7-(4-methoxyphenyl)-2-(2-methy
lpropyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-tert-b
utyl-7-(4-methoxyphenyl)-2-(2-methylpropyl)-4-phenyl-4,6,10-triazatricyclo[6.3
.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-tert-butyl-7-(4-methoxyphenyl)-2-(2-methy
lpropyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-tert-butyl-7-(4-methoxyphenyl)-2-(2-methy
lpropyl)-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone"
},
{
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 "(1S,2R,7S,8R)-10-tert-butyl-2-isobutyl-7-(4-methoxyphenyl)
-4-phenyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33N3O5/c1-17(2)16-29-22-21(24(33)32(25(22)34)
28(3,4)5)23(18-12-14-20(37-6)15-13-18)31(29)27(36)30(26(29)35)19-10-8-7-9-11-1
9/h7-15,17,21-23H,16H2,1-6H3/t21-,22-,23-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MEUWWGAAWJRLTN-PZNASWHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "503.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC12C3C(C(N1C(=O)N(C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)OC)C
(=O)N(C3=O)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC=CC=C4)C
5=CC=C(C=C5)OC)C(=O)N(C3=O)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 "2021.05.07"
},
value fval { 872, 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 "503.24202116"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}