PC-Compounds ::= {
{
id {
id cid 56588589
},
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
element {
f,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
36,
15,
18,
30,
31,
8,
15,
19,
9,
15,
20,
18,
24,
25,
9,
13,
44,
14,
45,
11,
12,
16,
46,
14,
17,
47,
13,
18,
48,
49,
50,
51,
52,
53,
54,
55,
21,
22,
23,
56,
57,
26,
27,
28,
58,
29,
59,
32,
60,
30,
61,
62,
31,
63,
64,
34,
65,
35,
66,
33,
67,
33,
68,
69,
70,
71,
72,
37,
38,
73,
36,
74,
36,
75,
39,
76,
77,
78,
79,
80,
40,
81,
82,
41,
83,
42,
43,
84,
85,
86,
87,
88,
89
},
order {
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 13,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 14,
bottom 8,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 12,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 17,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 18,
bottom 13,
below 48,
parity counterclockwise,
type tetrahedral
},
planar {
left 23,
ltop 19,
lbottom 60,
right 32,
rtop 38,
rbottom 37,
parity opposite,
type planar
}
},
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 81699, 10, -4 },
{ 85339, 10, -4 },
{ 26427, 10, -4 },
{ 47422, 10, -4 },
{ 69543, 10, -4 },
{ 69463, 10, -4 },
{ 40022, 10, -4 },
{ 60066, 10, -4 },
{ 60016, 10, -4 },
{ 38134, 10, -4 },
{ 42428, 10, -4 },
{ 42518, 10, -4 },
{ 52278, 10, -4 },
{ 52166, 10, -4 },
{ 75339, 10, -4 },
{ 28135, 10, -4 },
{ 36155, 10, -4 },
{ 36322, 10, -4 },
{ 72697, 10, -4 },
{ 72522, 10, -4 },
{ 39762, 10, -4 },
{ 26274, 10, -4 },
{ 82492, 10, -4 },
{ 33826, 10, -4 },
{ 49918, 10, -4 },
{ 65806, 10, -4 },
{ 82296, 10, -4 },
{ 33488, 10, -4 },
{ 2, 10, 0 },
{ 37526, 10, -4 },
{ 53618, 10, -4 },
{ 85646, 10, -4 },
{ 23607, 10, -4 },
{ 68866, 10, -4 },
{ 85356, 10, -4 },
{ 7864, 10, -3 },
{ 95441, 10, -4 },
{ 79005, 10, -4 },
{ 98595, 10, -4 },
{ 10839, 10, -3 },
{ 111544, 10, -4 },
{ 12134, 10, -3 },
{ 104903, 10, -4 },
{ 61636, 10, -4 },
{ 61503, 10, -4 },
{ 34862, 10, -4 },
{ 44447, 10, -4 },
{ 44595, 10, -4 },
{ 49616, 10, -4 },
{ 57145, 10, -4 },
{ 56994, 10, -4 },
{ 49448, 10, -4 },
{ 28104, 10, -4 },
{ 21935, 10, -4 },
{ 28166, 10, -4 },
{ 66563, 10, -4 },
{ 72522, 10, -4 },
{ 45888, 10, -4 },
{ 24038, 10, -4 },
{ 8661, 10, -3 },
{ 29701, 10, -4 },
{ 28552, 10, -4 },
{ 55989, 10, -4 },
{ 49732, 10, -4 },
{ 59746, 10, -4 },
{ 8646, 10, -3 },
{ 35724, 10, -4 },
{ 13874, 10, -4 },
{ 31455, 10, -4 },
{ 37712, 10, -4 },
{ 57743, 10, -4 },
{ 58892, 10, -4 },
{ 19717, 10, -4 },
{ 64702, 10, -4 },
{ 91416, 10, -4 },
{ 101575, 10, -4 },
{ 95616, 10, -4 },
{ 7437, 10, -3 },
{ 74887, 10, -4 },
{ 8364, 10, -3 },
{ 92462, 10, -4 },
{ 9842, 10, -3 },
{ 112508, 10, -4 },
{ 120091, 10, -4 },
{ 127413, 10, -4 },
{ 122588, 10, -4 },
{ 100268, 10, -4 },
{ 100786, 10, -4 },
{ 109538, 10, -4 }
},
y {
{ 52826, 10, -4 },
{ 6775, 10, -4 },
{ -8856, 10, -4 },
{ -38169, 10, -4 },
{ -1351, 10, -4 },
{ 14743, 10, -4 },
{ -19588, 10, -4 },
{ 1649, 10, -4 },
{ 11649, 10, -4 },
{ 654, 10, -3 },
{ 15571, 10, -4 },
{ -2448, 10, -4 },
{ -4625, 10, -4 },
{ 17845, 10, -4 },
{ 6725, 10, -4 },
{ 649, 10, -3 },
{ 23358, 10, -4 },
{ -10298, 10, -4 },
{ -10841, 10, -4 },
{ 24264, 10, -4 },
{ 32685, 10, -4 },
{ 21818, 10, -4 },
{ -12854, 10, -4 },
{ -27437, 10, -4 },
{ -21029, 10, -4 },
{ 31674, 10, -4 },
{ 26375, 10, -4 },
{ 40472, 10, -4 },
{ 29606, 10, -4 },
{ -36728, 10, -4 },
{ -30319, 10, -4 },
{ -22344, 10, -4 },
{ 38932, 10, -4 },
{ 41194, 10, -4 },
{ 35896, 10, -4 },
{ 43305, 10, -4 },
{ -24357, 10, -4 },
{ -2982, 10, -3 },
{ -33846, 10, -4 },
{ -3586, 10, -3 },
{ -4535, 10, -3 },
{ -47363, 10, -4 },
{ -52826, 10, -4 },
{ -6705, 10, -4 },
{ 20018, 10, -4 },
{ 1274, 10, -4 },
{ 21433, 10, -4 },
{ -829, 10, -3 },
{ -10224, 10, -4 },
{ -8466, 10, -4 },
{ 21734, 10, -4 },
{ 23417, 10, -4 },
{ 1269, 10, -3 },
{ 6459, 10, -4 },
{ 29, 10, -3 },
{ -11745, 10, -4 },
{ -17038, 10, -4 },
{ 3364, 10, -3 },
{ 16036, 10, -4 },
{ -8219, 10, -4 },
{ -22809, 10, -4 },
{ -30696, 10, -4 },
{ -1977, 10, -3 },
{ -14832, 10, -4 },
{ 30365, 10, -4 },
{ 21781, 10, -4 },
{ 46255, 10, -4 },
{ 28651, 10, -4 },
{ -37986, 10, -4 },
{ -42925, 10, -4 },
{ -34948, 10, -4 },
{ -2706, 10, -3 },
{ 4376, 10, -3 },
{ 45788, 10, -4 },
{ 37204, 10, -4 },
{ -23453, 10, -4 },
{ -18159, 10, -4 },
{ -25702, 10, -4 },
{ -34455, 10, -4 },
{ -33937, 10, -4 },
{ -34751, 10, -4 },
{ -40044, 10, -4 },
{ -31225, 10, -4 },
{ -53436, 10, -4 },
{ -48611, 10, -4 },
{ -4129, 10, -3 },
{ -48708, 10, -4 },
{ -57461, 10, -4 },
{ -56943, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
17,
17,
20,
20,
21,
22,
26,
27,
28,
29,
34,
35
},
aid2 {
44,
45,
16,
17,
18,
21,
22,
26,
27,
28,
29,
34,
35,
33,
33,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 101, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371F07F31000000000000000000000000000001600000003C60
80000600000000B14000001F00000000000D28E1980E33C0830004008802255250008200002102
000888010864888A6032C09191972008688602D8C8271C89C09E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8aS)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-
(4-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-7-phenyl-4,5,6,7,8,8a-hexa
hydro-3aH-cyclohepta[d]imidazol-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8aS)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-
(4-fluorophenyl)-6-methyl-5-[4-morpholinyl(oxo)methyl]-7-phenyl-4,5,6,7,8,8a-h
exahydro-3aH-cyclohepta[d]imidazol-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8a
S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-(4-fluorophenyl)-6-met
hyl-5-(morpholine-4-carbonyl)-7-phenyl-4,5,6,7,8,8a-hexahydro-3a
H-cyclohepta[d]imidazol-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8aS)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-
(4-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-7-phenyl-4,5,6,7,8,8a-hexa
hydro-3aH-cyclohepta[d]imidazol-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8aS)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-
(4-fluorophenyl)-6-methyl-5-morpholin-4-ylcarbonyl-7-phenyl-4,5,6,7,8,8a-hexah
ydro-3aH-cyclohepta[d]imidazol-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,5S,6R,7R,8aS)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-
(4-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-7-phenyl-4,5,6,7,8,8a-hexa
hydro-3aH-cyclohept[d]imidazol-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C36H46FN3O3/c1-25(2)9-8-10-26(3)17-18-39-33-24-32
(35(41)38-19-21-43-22-20-38)27(4)31(28-11-6-5-7-12-28)23-34(33)40(36(39)42)30-
15-13-29(37)14-16-30/h5-7,9,11-17,27,31-34H,8,10,18-24H2,1-4H3/b26-17+/t27-,31
-,32+,33-,34+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IYRKYQPWAYQNET-GTPSBNLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 68, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "587.35232050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H46FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "587.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(CC2C(CC1C(=O)N3CCOCC3)N(C(=O)N2C4=CC=C(C=C4)F)CC=C(C)
CCC=C(C)C)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@@H](C[C@H]2[C@@H](C[C@@H]1C(=O)N3CCOCC3)N(C(=O)
N2C4=CC=C(C=C4)F)C/C=C(\C)/CCC=C(C)C)C5=CC=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 531, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "587.35232050"
}
},
count {
heavy-atom 43,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}