PC-Compounds ::= {
{
id {
id cid 24790398
},
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
},
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,
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
}
},
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,
15,
15,
15,
19,
19,
20,
20,
20,
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,
32,
32,
33,
33,
35,
35,
36,
36,
37,
38,
38,
39,
39
},
aid2 {
34,
40,
14,
16,
17,
18,
10,
13,
18,
14,
16,
20,
17,
18,
22,
11,
15,
17,
12,
14,
41,
13,
16,
42,
19,
43,
21,
44,
45,
23,
24,
25,
26,
27,
28,
29,
32,
33,
30,
46,
31,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
35,
57,
36,
58,
34,
59,
34,
60,
38,
61,
39,
62,
37,
63,
37,
64,
65,
40,
66,
40,
67
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 13,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 19,
below 43,
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
},
conformers {
{
x {
{ 88627, 10, -4 },
{ 96664, 10, -4 },
{ 36193, 10, -4 },
{ 47041, 10, -4 },
{ 62184, 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 },
{ 42085, 10, -4 },
{ 52026, 10, -4 },
{ 47058, 10, -4 },
{ 63212, 10, -4 },
{ 76233, 10, -4 },
{ 70994, 10, -4 },
{ 29511, 10, -4 },
{ 47958, 10, -4 },
{ 79031, 10, -4 },
{ 66926, 10, -4 },
{ 80939, 10, -4 },
{ 2, 10, 0 },
{ 32601, 10, -4 },
{ 2642, 10, -3 },
{ 38013, 10, -4 },
{ 53836, 10, -4 },
{ 72804, 10, -4 },
{ 86817, 10, -4 },
{ 88976, 10, -4 },
{ 74963, 10, -4 },
{ 82749, 10, -4 },
{ 33946, 10, -4 },
{ 49769, 10, -4 },
{ 39824, 10, -4 },
{ 94854, 10, -4 },
{ 80841, 10, -4 },
{ 90786, 10, -4 },
{ 49388, 10, -4 },
{ 57732, 10, -4 },
{ 62301, 10, -4 },
{ 50317, 10, -4 },
{ 56844, 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 },
{ 34369, 10, -4 },
{ 60002, 10, -4 },
{ 70282, 10, -4 },
{ 92983, 10, -4 },
{ 91498, 10, -4 },
{ 68797, 10, -4 },
{ 2778, 10, -3 },
{ 53413, 10, -4 },
{ 37302, 10, -4 },
{ 10102, 10, -3 },
{ 7832, 10, -3 }
},
y {
{ 44774, 10, -4 },
{ -44774, 10, -4 },
{ -5152, 10, -4 },
{ 28235, 10, -4 },
{ -22369, 10, -4 },
{ 112, 10, -4 },
{ 2902, 10, -4 },
{ 12385, 10, -4 },
{ -12413, 10, -4 },
{ -2975, 10, -4 },
{ 2902, 10, -4 },
{ 12413, 10, -4 },
{ 12413, 10, -4 },
{ 2928, 10, -4 },
{ -8853, 10, -4 },
{ 18235, 10, -4 },
{ -12422, 10, -4 },
{ -2961, 10, -4 },
{ 20503, 10, -4 },
{ 15475, 10, -4 },
{ -17989, 10, -4 },
{ -20503, 10, -4 },
{ 29639, 10, -4 },
{ 19458, 10, -4 },
{ 18566, 10, -4 },
{ 24986, 10, -4 },
{ 5965, 10, -4 },
{ -19034, 10, -4 },
{ -26079, 10, -4 },
{ 37729, 10, -4 },
{ 27548, 10, -4 },
{ -19458, 10, -4 },
{ -29639, 10, -4 },
{ 36684, 10, -4 },
{ -2817, 10, -3 },
{ -35214, 10, -4 },
{ -3626, 10, -3 },
{ -27548, 10, -4 },
{ -37729, 10, -4 },
{ -36684, 10, -4 },
{ -5178, 10, -4 },
{ 205, 10, -2 },
{ 17937, 10, -4 },
{ -2893, 10, -4 },
{ -12755, 10, -4 },
{ 30287, 10, -4 },
{ 13794, 10, -4 },
{ 24462, 10, -4 },
{ 20481, 10, -4 },
{ 12669, 10, -4 },
{ 2307, 10, -3 },
{ 30882, 10, -4 },
{ 26902, 10, -4 },
{ 7881, 10, -4 },
{ 68, 10, -4 },
{ 4049, 10, -4 },
{ -14019, 10, -4 },
{ -25431, 10, -4 },
{ 43393, 10, -4 },
{ 269, 10, -2 },
{ -13794, 10, -4 },
{ -30287, 10, -4 },
{ -28818, 10, -4 },
{ -4023, 10, -3 },
{ -41924, 10, -4 },
{ -269, 10, -2 },
{ -43393, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
19,
19,
21,
21,
22,
22,
23,
24,
28,
29,
30,
31,
32,
33,
35,
36,
38,
39
},
aid2 {
15,
41,
42,
19,
23,
24,
28,
29,
32,
33,
30,
31,
35,
36,
34,
34,
38,
39,
37,
37,
40,
40
}
}
}
}
}
},
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 { 106, 10, 1 }
},
{
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
C0000000162C00015000001E0040000001ADA8C1980433C0830000008802255250008200002102
040888018864A888603AC0D1B1942008688722C8CA371D8BC09E82002000000000000400400000
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)-2-benzyl-4,7-bis(4-bromophenyl)-10-tert-buty
l-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)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-(phen
ylmethyl)-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)-2-benzyl-4,7-bis
(4-bromophenyl)-10-tert-butyl-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)-2-benzyl-4,7-bis(4-bromophenyl)-10-tert-buty
l-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)-4,7-bis(4-bromophenyl)-10-tert-butyl-2-(phen
ylmethyl)-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)-2-benzyl-4,7-bis(4-bromophenyl)-10-tert-buty
l-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/C31H27Br2N3O4/c1-30(2,3)36-26(37)23-24(27(36)38)3
1(17-18-7-5-4-6-8-18)28(39)34(22-15-13-21(33)14-16-22)29(40)35(31)25(23)19-9-1
1-20(32)12-10-19/h4-16,23-25H,17H2,1-3H3/t23-,24-,25-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AZRHYCZGOWRXOB-GTEDWBNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "665.03478"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H27Br2N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "665.4"
},
{
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)(C)N1C(=O)C2C(C1=O)C3(C(=O)N(C(=O)N3C2C4=CC=C(C=C4)Br
)C5=CC=C(C=C5)Br)CC6=CC=CC=C6"
},
{
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)N1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(C(=O)N(C(=O)N3[C@@
H]2C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br)CC6=CC=CC=C6"
},
{
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 "663.03683"
}
},
count {
heavy-atom 40,
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
}
}
}