PC-Compounds ::= {
{
id {
id cid 23641006
},
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
},
element {
br,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
33,
14,
16,
17,
18,
32,
36,
10,
13,
18,
14,
16,
20,
17,
18,
22,
11,
15,
17,
12,
14,
37,
13,
16,
38,
19,
39,
21,
40,
41,
23,
24,
25,
26,
27,
42,
43,
44,
30,
31,
28,
45,
29,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
32,
56,
32,
57,
33,
58,
34,
59,
35,
35,
60,
61,
62,
63,
64
},
order {
single,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 15,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 19,
below 39,
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
},
conformers {
{
x {
{ 76774, 10, -4 },
{ 36193, 10, -4 },
{ 47041, 10, -4 },
{ 57348, 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 },
{ 42085, 10, -4 },
{ 52026, 10, -4 },
{ 47058, 10, -4 },
{ 63212, 10, -4 },
{ 76233, 10, -4 },
{ 70994, 10, -4 },
{ 29511, 10, -4 },
{ 4289, 10, -3 },
{ 79031, 10, -4 },
{ 66926, 10, -4 },
{ 80939, 10, -4 },
{ 2, 10, 0 },
{ 32601, 10, -4 },
{ 2642, 10, -3 },
{ 72804, 10, -4 },
{ 86817, 10, -4 },
{ 74963, 10, -4 },
{ 88976, 10, -4 },
{ 82749, 10, -4 },
{ 80841, 10, -4 },
{ 94854, 10, -4 },
{ 90786, 10, -4 },
{ 8456, 10, -3 },
{ 49388, 10, -4 },
{ 57732, 10, -4 },
{ 62301, 10, -4 },
{ 48559, 10, -4 },
{ 56486, 10, -4 },
{ 45412, 10, -4 },
{ 37226, 10, -4 },
{ 40368, 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 },
{ 68797, 10, -4 },
{ 91498, 10, -4 },
{ 10102, 10, -3 },
{ 94431, 10, -4 },
{ 90224, 10, -4 },
{ 82038, 10, -4 },
{ 78896, 10, -4 }
},
y {
{ -50387, 10, -4 },
{ -8674, 10, -4 },
{ 24713, 10, -4 },
{ -24044, 10, -4 },
{ -341, 10, -3 },
{ 41251, 10, -4 },
{ -62, 10, -3 },
{ 8863, 10, -4 },
{ -15936, 10, -4 },
{ -6498, 10, -4 },
{ -62, 10, -3 },
{ 8891, 10, -4 },
{ 8891, 10, -4 },
{ -594, 10, -4 },
{ -12376, 10, -4 },
{ 14713, 10, -4 },
{ -15944, 10, -4 },
{ -6484, 10, -4 },
{ 16981, 10, -4 },
{ 11953, 10, -4 },
{ -8308, 10, -4 },
{ -24026, 10, -4 },
{ 26116, 10, -4 },
{ 15936, 10, -4 },
{ 15043, 10, -4 },
{ 21464, 10, -4 },
{ 2442, 10, -4 },
{ 34206, 10, -4 },
{ 24026, 10, -4 },
{ -33161, 10, -4 },
{ -2298, 10, -3 },
{ 33161, 10, -4 },
{ -41251, 10, -4 },
{ -3107, 10, -3 },
{ -40206, 10, -4 },
{ 50387, 10, -4 },
{ -8701, 10, -4 },
{ 16978, 10, -4 },
{ 14415, 10, -4 },
{ -17516, 10, -4 },
{ -16683, 10, -4 },
{ -2644, 10, -4 },
{ -5787, 10, -4 },
{ -13972, 10, -4 },
{ 26764, 10, -4 },
{ 10272, 10, -4 },
{ 2094, 10, -3 },
{ 16959, 10, -4 },
{ 9147, 10, -4 },
{ 19548, 10, -4 },
{ 2736, 10, -3 },
{ 23379, 10, -4 },
{ 4358, 10, -4 },
{ -3454, 10, -4 },
{ 526, 10, -4 },
{ 3987, 10, -3 },
{ 23378, 10, -4 },
{ -33809, 10, -4 },
{ -17316, 10, -4 },
{ -30422, 10, -4 },
{ -45222, 10, -4 },
{ 52908, 10, -4 },
{ 56051, 10, -4 },
{ 47865, 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 {
10,
11,
12,
13,
19,
19,
22,
22,
23,
24,
28,
29,
30,
31,
33,
34
},
aid2 {
15,
37,
38,
19,
23,
24,
30,
31,
28,
29,
32,
32,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 958, 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 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 '00000371E07B3800001000000000000000000000000162C580003060
00000000162C00014000001E0040000001ADACC1980633C6830004008802255250008208002122
040888018E6CA88C663AC4F1BB9430286CC733C8EA379DDBE39EA0000000010000004000000002
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)-4-(3-bromophenyl)-10-tert-butyl-2-ethyl-7-(4
-methoxyphenyl)-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)-4-(3-bromophenyl)-10-tert-butyl-2-ethyl-7-(4
-methoxyphenyl)-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)-4-(3-bromophenyl
)-10-tert-butyl-2-ethyl-7-(4-methoxyphenyl)-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)-4-(3-bromophenyl)-10-tert-butyl-2-ethyl-7-(4
-methoxyphenyl)-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)-4-(3-bromophenyl)-10-tert-butyl-2-ethyl-7-(4
-methoxyphenyl)-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)-4-(3-bromophenyl)-10-tert-butyl-2-ethyl-7-(4
-methoxyphenyl)-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/C27H28BrN3O5/c1-6-27-20-19(22(32)31(23(20)33)26(2
,3)4)21(15-10-12-18(36-5)13-11-15)30(27)25(35)29(24(27)34)17-9-7-8-16(28)14-17
/h7-14,19-21H,6H2,1-5H3/t19-,20-,21-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JKSQWSPFKSDGSN-NUFXCCFXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "553.12123"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28BrN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "554.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC12C3C(C(N1C(=O)N(C2=O)C4=CC(=CC=C4)Br)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@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC(=CC=C4)Br)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 "553.12123"
}
},
count {
heavy-atom 36,
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
}
}
}