PC-Compounds ::= {
{
id {
id cid 42600951
},
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
},
element {
br,
br,
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
36,
37
},
aid2 {
34,
35,
15,
16,
17,
18,
10,
13,
18,
15,
17,
21,
16,
18,
22,
11,
14,
16,
12,
15,
38,
13,
17,
39,
19,
40,
20,
41,
42,
25,
26,
23,
24,
43,
27,
28,
29,
32,
33,
44,
45,
46,
47,
48,
49,
30,
50,
31,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
34,
61,
34,
62,
35,
63,
36,
64,
37,
37,
65,
66
},
order {
single,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 19,
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
},
conformers {
{
x {
{ 88627, 10, -4 },
{ 76774, 10, -4 },
{ 36193, 10, -4 },
{ 62184, 10, -4 },
{ 47041, 10, -4 },
{ 85749, 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 },
{ 74963, 10, -4 },
{ 88976, 10, -4 },
{ 82749, 10, -4 },
{ 80841, 10, -4 },
{ 94854, 10, -4 },
{ 90786, 10, -4 },
{ 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 },
{ 68797, 10, -4 },
{ 91498, 10, -4 },
{ 10102, 10, -3 },
{ 94431, 10, -4 }
},
y {
{ 45819, 10, -4 },
{ -45819, 10, -4 },
{ -4106, 10, -4 },
{ -21323, 10, -4 },
{ 2928, 10, -3 },
{ 1158, 10, -4 },
{ 3948, 10, -4 },
{ 1343, 10, -3 },
{ -11368, 10, -4 },
{ -193, 10, -3 },
{ 3948, 10, -4 },
{ 13458, 10, -4 },
{ 13458, 10, -4 },
{ -7808, 10, -4 },
{ 3974, 10, -4 },
{ -11376, 10, -4 },
{ 1928, 10, -3 },
{ -1916, 10, -4 },
{ 21548, 10, -4 },
{ -16943, 10, -4 },
{ 16521, 10, -4 },
{ -19458, 10, -4 },
{ -17989, 10, -4 },
{ -25034, 10, -4 },
{ 30684, 10, -4 },
{ 20503, 10, -4 },
{ 19611, 10, -4 },
{ 26031, 10, -4 },
{ 701, 10, -3 },
{ 38774, 10, -4 },
{ 28593, 10, -4 },
{ -28593, 10, -4 },
{ -18413, 10, -4 },
{ 37729, 10, -4 },
{ -36684, 10, -4 },
{ -26503, 10, -4 },
{ -35638, 10, -4 },
{ -4133, 10, -4 },
{ 21546, 10, -4 },
{ 18983, 10, -4 },
{ -1848, 10, -4 },
{ -1171, 10, -3 },
{ -11928, 10, -4 },
{ -11823, 10, -4 },
{ -18637, 10, -4 },
{ -24155, 10, -4 },
{ -28678, 10, -4 },
{ -3005, 10, -3 },
{ -21389, 10, -4 },
{ 31332, 10, -4 },
{ 14839, 10, -4 },
{ 25507, 10, -4 },
{ 21527, 10, -4 },
{ 13714, 10, -4 },
{ 24115, 10, -4 },
{ 31928, 10, -4 },
{ 27947, 10, -4 },
{ 8926, 10, -4 },
{ 1114, 10, -4 },
{ 5094, 10, -4 },
{ 44438, 10, -4 },
{ 27945, 10, -4 },
{ -29241, 10, -4 },
{ -12749, 10, -4 },
{ -25855, 10, -4 },
{ -40654, 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,
25,
26,
30,
31,
32,
33,
35,
36
},
aid2 {
14,
38,
39,
19,
25,
26,
32,
33,
30,
31,
34,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 988, 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 4
},
{
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 '00000371E07B3800001800000000000000000000000162C580003060
00000000162C00014000001E0040000001ADA8C1980433C0830000008802255250008200002102
040888018864A888603AC0D1B1942008688722C8CA371D8BC09E82000000010000000400000002
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)-7-(4-bromophenyl)-10-tert-
butyl-2-isobutyl-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)-7-(4-bromophenyl)-10-tert-
butyl-2-(2-methylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-te
trone"
},
{
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
)-7-(4-bromophenyl)-10-tert-butyl-2-(2-methylpropyl)-4,6,10-triazatricy
clo[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)-7-(4-bromophenyl)-10-tert-
butyl-2-(2-methylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-te
trone"
},
{
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)-7-(4-bromophenyl)-10-tert-
butyl-2-(2-methylpropyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-te
trone"
},
{
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)-7-(4-bromophenyl)-10-tert-
butyl-2-isobutyl-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/C28H29Br2N3O4/c1-15(2)14-28-21-20(23(34)33(24(21)
35)27(3,4)5)22(16-9-11-17(29)12-10-16)32(28)26(37)31(25(28)36)19-8-6-7-18(30)1
3-19/h6-13,15,20-22H,14H2,1-5H3/t20-,21-,22-,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XWLOLIDXHSUKSH-SOLZYKTISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "631.05043"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29Br2N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.4"
},
{
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)Br)C5=CC=C(C=C5)
Br)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)
Br)C5=CC=C(C=C5)Br)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 { 78, 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 "629.05248"
}
},
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
}
}
}