PC-Compounds ::= {
{
id {
id cid 23641049
},
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
},
element {
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,
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,
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,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
34,
35
},
aid2 {
32,
14,
15,
16,
17,
9,
12,
17,
15,
16,
20,
14,
17,
23,
10,
13,
14,
11,
15,
36,
12,
16,
37,
18,
38,
19,
39,
40,
24,
25,
21,
22,
41,
26,
42,
43,
44,
45,
46,
47,
48,
49,
29,
30,
27,
50,
28,
51,
52,
53,
54,
31,
55,
31,
56,
32,
57,
33,
58,
34,
35,
35,
59,
60,
61,
62,
63
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 18,
below 38,
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
},
conformers {
{
x {
{ 69342, 10, -4 },
{ 54753, 10, -4 },
{ 28762, 10, -4 },
{ 3961, 10, -3 },
{ 78317, 10, -4 },
{ 60774, 10, -4 },
{ 3159, 10, -3 },
{ 65722, 10, -4 },
{ 52684, 10, -4 },
{ 44594, 10, -4 },
{ 47684, 10, -4 },
{ 57684, 10, -4 },
{ 44594, 10, -4 },
{ 55781, 10, -4 },
{ 34653, 10, -4 },
{ 39627, 10, -4 },
{ 68802, 10, -4 },
{ 63562, 10, -4 },
{ 40527, 10, -4 },
{ 22079, 10, -4 },
{ 30582, 10, -4 },
{ 46405, 10, -4 },
{ 71599, 10, -4 },
{ 59495, 10, -4 },
{ 73507, 10, -4 },
{ 2, 10, 0 },
{ 65373, 10, -4 },
{ 79385, 10, -4 },
{ 67532, 10, -4 },
{ 81545, 10, -4 },
{ 75318, 10, -4 },
{ 7341, 10, -3 },
{ 87422, 10, -4 },
{ 81196, 10, -4 },
{ 83355, 10, -4 },
{ 41957, 10, -4 },
{ 503, 10, -2 },
{ 5487, 10, -3 },
{ 42885, 10, -4 },
{ 49412, 10, -4 },
{ 36882, 10, -4 },
{ 15883, 10, -4 },
{ 21216, 10, -4 },
{ 29934, 10, -4 },
{ 24416, 10, -4 },
{ 3123, 10, -3 },
{ 41389, 10, -4 },
{ 50049, 10, -4 },
{ 5142, 10, -3 },
{ 53329, 10, -4 },
{ 76029, 10, -4 },
{ 26064, 10, -4 },
{ 18711, 10, -4 },
{ 13936, 10, -4 },
{ 62851, 10, -4 },
{ 85551, 10, -4 },
{ 61366, 10, -4 },
{ 84066, 10, -4 },
{ 93588, 10, -4 },
{ 86212, 10, -4 },
{ 8484, 10, -3 },
{ 7618, 10, -3 },
{ 86999, 10, -4 }
},
y {
{ -45819, 10, -4 },
{ -21323, 10, -4 },
{ -4106, 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 },
{ -11376, 10, -4 },
{ 3974, 10, -4 },
{ 1928, 10, -3 },
{ -1916, 10, -4 },
{ 21548, 10, -4 },
{ -16943, 10, -4 },
{ 16521, 10, -4 },
{ -17989, 10, -4 },
{ -25034, 10, -4 },
{ -19458, 10, -4 },
{ 30684, 10, -4 },
{ 20503, 10, -4 },
{ 26302, 10, -4 },
{ 38774, 10, -4 },
{ 28593, 10, -4 },
{ -28593, 10, -4 },
{ -18413, 10, -4 },
{ 37729, 10, -4 },
{ -36684, 10, -4 },
{ -26503, 10, -4 },
{ 45819, 10, -4 },
{ -35638, 10, -4 },
{ -4133, 10, -4 },
{ 21546, 10, -4 },
{ 18983, 10, -4 },
{ -1848, 10, -4 },
{ -1171, 10, -3 },
{ -11928, 10, -4 },
{ 16304, 10, -4 },
{ 10381, 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 },
{ 27591, 10, -4 },
{ 32367, 10, -4 },
{ 25013, 10, -4 },
{ 44438, 10, -4 },
{ 27945, 10, -4 },
{ -29241, 10, -4 },
{ -12749, 10, -4 },
{ -25855, 10, -4 },
{ 42175, 10, -4 },
{ 50835, 10, -4 },
{ 49463, 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 {
9,
10,
11,
12,
18,
18,
23,
23,
24,
25,
27,
28,
29,
30,
32,
33
},
aid2 {
13,
36,
37,
18,
24,
25,
29,
30,
27,
28,
31,
31,
32,
33,
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 { 916, 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 '00000371E07B3800001000000000000000000000000162C580003060
00000000162C00014000001E0040000001ADA8C1980433C0830000008802255250008200002102
040888018864A888603AC0D1B1942008688722C8CA371D8BC09EC0000000010000008000000002
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-ethyl-2-isobutyl-7-(p-t
olyl)-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-ethyl-7-(4-methylphenyl
)-2-(2-methylpropyl)-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-ethyl-7-(4-methylphenyl)-2-(2-methylpropyl)-4,6,10-triazatricyclo[6.3.0.0
2,6]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-ethyl-7-(4-methylphenyl
)-2-(2-methylpropyl)-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-ethyl-7-(4-methylphenyl
)-2-(2-methylpropyl)-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-ethyl-2-isobutyl-7-(p-t
olyl)-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/C27H28BrN3O4/c1-5-29-23(32)20-21(24(29)33)27(14-1
5(2)3)25(34)30(19-8-6-7-18(28)13-19)26(35)31(27)22(20)17-11-9-16(4)10-12-17/h6
-13,15,20-22H,5,14H2,1-4H3/t20-,21-,22-,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 "RPFLYDRFZNCVAG-XAYSYOTPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "537.12632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28BrN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)C2C(C1=O)C3(C(=O)N(C(=O)N3C2C4=CC=C(C=C4)C)C5=CC(
=CC=C5)Br)CC(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 "CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(C(=O)N(C(=O)N3[C@@H]2C4=
CC=C(C=C4)C)C5=CC(=CC=C5)Br)CC(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 "537.12632"
}
},
count {
heavy-atom 35,
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
}
}
}