PC-Compounds ::= {
{
id {
id cid 24792611
},
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,
68
},
element {
cl,
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,
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,
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,
19,
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,
35,
36,
36,
38,
38,
38
},
aid2 {
34,
14,
16,
17,
18,
37,
38,
10,
13,
18,
14,
16,
19,
17,
18,
26,
11,
15,
17,
12,
14,
39,
13,
16,
40,
20,
41,
23,
42,
43,
21,
22,
44,
28,
29,
24,
45,
46,
25,
47,
48,
49,
50,
51,
27,
52,
53,
27,
54,
55,
32,
33,
56,
57,
30,
58,
31,
59,
34,
60,
34,
61,
35,
62,
36,
63,
37,
64,
37,
65,
66,
67,
68
},
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,
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,
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 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 13,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 20,
below 41,
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,
68
},
conformers {
{
x {
{ 98138, 10, -4 },
{ 45704, 10, -4 },
{ 56552, 10, -4 },
{ 66859, 10, -4 },
{ 9526, 10, -3 },
{ 106175, 10, -4 },
{ 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 },
{ 85744, 10, -4 },
{ 39021, 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 },
{ 98487, 10, -4 },
{ 84474, 10, -4 },
{ 9226, 10, -3 },
{ 104364, 10, -4 },
{ 90352, 10, -4 },
{ 100297, 10, -4 },
{ 11612, 10, -3 },
{ 58899, 10, -4 },
{ 67242, 10, -4 },
{ 71812, 10, -4 },
{ 58069, 10, -4 },
{ 65996, 10, -4 },
{ 43629, 10, -4 },
{ 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 },
{ 101008, 10, -4 },
{ 78308, 10, -4 },
{ 11053, 10, -3 },
{ 8783, 10, -3 },
{ 116768, 10, -4 },
{ 122286, 10, -4 },
{ 115472, 10, -4 }
},
y {
{ 44774, 10, -4 },
{ -5152, 10, -4 },
{ 28235, 10, -4 },
{ -20522, 10, -4 },
{ 112, 10, -4 },
{ -44774, 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 },
{ 15475, 10, -4 },
{ 20503, 10, -4 },
{ 25257, 10, -4 },
{ 8784, 10, -4 },
{ -4786, 10, -4 },
{ 28347, 10, -4 },
{ 11874, 10, -4 },
{ -20503, 10, -4 },
{ 21656, 10, -4 },
{ 29639, 10, -4 },
{ 19458, 10, -4 },
{ 37729, 10, -4 },
{ 27548, 10, -4 },
{ -19458, 10, -4 },
{ -29639, 10, -4 },
{ 36684, 10, -4 },
{ -27548, 10, -4 },
{ -37729, 10, -4 },
{ -36684, 10, -4 },
{ -43728, 10, -4 },
{ -5178, 10, -4 },
{ 205, 10, -2 },
{ 17937, 10, -4 },
{ -13993, 10, -4 },
{ -1316, 10, -3 },
{ 19624, 10, -4 },
{ 25473, 10, -4 },
{ 31396, 10, -4 },
{ 331, 10, -3 },
{ 4967, 10, -4 },
{ 878, 10, -4 },
{ -2264, 10, -4 },
{ -1045, 10, -3 },
{ 33821, 10, -4 },
{ 32164, 10, -4 },
{ 11658, 10, -4 },
{ 5735, 10, -4 },
{ 26914, 10, -4 },
{ 19333, 10, -4 },
{ 30287, 10, -4 },
{ 13794, 10, -4 },
{ 43393, 10, -4 },
{ 269, 10, -2 },
{ -13794, 10, -4 },
{ -30287, 10, -4 },
{ -269, 10, -2 },
{ -43393, 10, -4 },
{ -49894, 10, -4 },
{ -4308, 10, -3 },
{ -37562, 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,
39,
40,
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 { 985, 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 '00000371E07B3800040000000000000000000000000162C580003060
C0000000162C00014000001E02000000000DAEC1982633C6830004008802255250008208002127
000888018E6E888C663AC5F3BB9430286CC733C8E827BDCBC09E84400000000000000880000000
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)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4-(
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)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4-(
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)-7-(4-chloropheny
l)-10-cyclohexyl-2-ethyl-4-(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)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4-(
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)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4-(
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)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4-(
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/C29H30ClN3O5/c1-3-29-23-22(25(34)31(26(23)35)19-7
-5-4-6-8-19)24(17-9-11-18(30)12-10-17)33(29)28(37)32(27(29)36)20-13-15-21(38-2
)16-14-20/h9-16,19,22-24H,3-8H2,1-2H3/t22-,23-,24-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXSFQFZXVNBEAA-RWJVBYDYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "535.1873988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H30ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.0"
},
{
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=C(C=C4)OC)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=C(C=C4)OC)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 { 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 "535.1873988"
}
},
count {
heavy-atom 38,
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
}
}
}