PC-Compounds ::= {
{
id {
id cid 24792623
},
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,
cl,
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
}
},
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,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
36,
37
},
aid2 {
35,
34,
14,
16,
17,
19,
10,
13,
19,
14,
16,
18,
17,
19,
26,
11,
15,
17,
12,
14,
38,
13,
16,
39,
20,
40,
23,
41,
42,
21,
22,
43,
28,
29,
24,
44,
45,
25,
46,
47,
48,
49,
50,
27,
51,
52,
27,
53,
54,
32,
33,
55,
56,
30,
57,
31,
58,
34,
59,
34,
60,
35,
61,
36,
62,
37,
37,
63,
64
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 20,
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
},
conformers {
{
x {
{ 86285, 10, -4 },
{ 98138, 10, -4 },
{ 45704, 10, -4 },
{ 56552, 10, -4 },
{ 66859, 10, -4 },
{ 9526, 10, -3 },
{ 77716, 10, -4 },
{ 48532, 10, -4 },
{ 82663, 10, -4 },
{ 69626, 10, -4 },
{ 61536, 10, -4 },
{ 64626, 10, -4 },
{ 74626, 10, -4 },
{ 51595, 10, -4 },
{ 61536, 10, -4 },
{ 56569, 10, -4 },
{ 72723, 10, -4 },
{ 39021, 10, -4 },
{ 85744, 10, -4 },
{ 80504, 10, -4 },
{ 36942, 10, -4 },
{ 3159, 10, -3 },
{ 52401, 10, -4 },
{ 27431, 10, -4 },
{ 22079, 10, -4 },
{ 88541, 10, -4 },
{ 2, 10, 0 },
{ 76437, 10, -4 },
{ 90449, 10, -4 },
{ 82315, 10, -4 },
{ 96327, 10, -4 },
{ 84474, 10, -4 },
{ 98487, 10, -4 },
{ 9226, 10, -3 },
{ 90352, 10, -4 },
{ 104364, 10, -4 },
{ 100297, 10, -4 },
{ 58899, 10, -4 },
{ 67242, 10, -4 },
{ 71812, 10, -4 },
{ 58069, 10, -4 },
{ 65996, 10, -4 },
{ 4031, 10, -3 },
{ 43138, 10, -4 },
{ 37805, 10, -4 },
{ 28679, 10, -4 },
{ 36475, 10, -4 },
{ 54922, 10, -4 },
{ 46737, 10, -4 },
{ 49879, 10, -4 },
{ 30342, 10, -4 },
{ 22546, 10, -4 },
{ 15883, 10, -4 },
{ 21216, 10, -4 },
{ 16714, 10, -4 },
{ 14252, 10, -4 },
{ 70271, 10, -4 },
{ 92971, 10, -4 },
{ 79793, 10, -4 },
{ 102493, 10, -4 },
{ 78308, 10, -4 },
{ 101008, 10, -4 },
{ 11053, 10, -3 },
{ 103941, 10, -4 }
},
y {
{ -45819, 10, -4 },
{ 45819, 10, -4 },
{ -4106, 10, -4 },
{ 2928, 10, -3 },
{ -19477, 10, -4 },
{ 1158, 10, -4 },
{ 3948, 10, -4 },
{ 1343, 10, -3 },
{ -11368, 10, -4 },
{ -193, 10, -3 },
{ 3948, 10, -4 },
{ 13458, 10, -4 },
{ 13458, 10, -4 },
{ 3974, 10, -4 },
{ -7808, 10, -4 },
{ 1928, 10, -3 },
{ -11376, 10, -4 },
{ 16521, 10, -4 },
{ -1916, 10, -4 },
{ 21548, 10, -4 },
{ 26302, 10, -4 },
{ 9829, 10, -4 },
{ -3741, 10, -4 },
{ 29392, 10, -4 },
{ 1292, 10, -3 },
{ -19458, 10, -4 },
{ 22701, 10, -4 },
{ 30684, 10, -4 },
{ 20503, 10, -4 },
{ 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 },
{ -12948, 10, -4 },
{ -12115, 10, -4 },
{ 10456, 10, -4 },
{ 26518, 10, -4 },
{ 32442, 10, -4 },
{ 4355, 10, -4 },
{ 6012, 10, -4 },
{ 1923, 10, -4 },
{ -1219, 10, -4 },
{ -9405, 10, -4 },
{ 34867, 10, -4 },
{ 33209, 10, -4 },
{ 12703, 10, -4 },
{ 678, 10, -3 },
{ 27959, 10, -4 },
{ 20378, 10, -4 },
{ 31332, 10, -4 },
{ 14839, 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,
20,
20,
26,
26,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
15,
38,
39,
20,
28,
29,
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 { 981, 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 4
},
{
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 '00000371E07B3800041000000000000000000000000162C580003060
C0000000162C00014000001E0240000001ADAAC1982433C0830000008802255250008200002107
040888018866A888603AC1D3B1942008688722C8CA371D8BC09E84000000010000000800000002
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-chlorophenyl)-10-cycl
ohexyl-2-ethyl-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-chlorophenyl)-10-cycl
ohexyl-2-ethyl-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
)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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)-7-(4-chlorophenyl)-10-cycl
ohexyl-2-ethyl-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)-7-(4-chlorophenyl)-10-cycl
ohexyl-2-ethyl-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)-7-(4-chlorophenyl)-10-cycl
ohexyl-2-ethyl-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/C28H27BrClN3O4/c1-2-28-22-21(24(34)31(25(22)35)19
-8-4-3-5-9-19)23(16-11-13-18(30)14-12-16)33(28)27(37)32(26(28)36)20-10-6-7-17(
29)15-20/h6-7,10-15,19,21-23H,2-5,8-9H2,1H3/t21-,22-,23-,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 "DTUOASTXNKBUKY-TZTMDHJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "583.08735"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H27BrClN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "584.9"
},
{
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)Cl)C
(=O)N(C3=O)C6CCCCC6"
},
{
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)Cl)C(=O)N(C3=O)C6CCCCC6"
},
{
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 "583.08735"
}
},
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
}
}
}