PC-Compounds ::= {
{
id {
id cid 10312569
},
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,
90,
91,
92,
93,
94,
95
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
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,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48
},
aid2 {
40,
40,
40,
26,
37,
27,
43,
94,
49,
95,
49,
14,
17,
19,
18,
20,
24,
21,
22,
27,
34,
41,
35,
41,
15,
16,
23,
21,
50,
51,
22,
52,
53,
18,
54,
55,
25,
56,
20,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
26,
28,
68,
69,
70,
71,
72,
73,
29,
30,
31,
34,
35,
32,
74,
33,
75,
36,
76,
36,
77,
38,
39,
40,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
43,
44,
45,
49,
88,
46,
89,
47,
90,
48,
91,
48,
92,
93
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 18,
above 10,
top 25,
bottom 17,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 26,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 42,
bottom 49,
below 88,
parity any,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 103681, 10, -4 },
{ 117341, 10, -4 },
{ 113681, 10, -4 },
{ 6538, 10, -3 },
{ 9904, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 7404, 10, -3 },
{ 7404, 10, -3 },
{ 8404, 10, -3 },
{ 8404, 10, -3 },
{ 6904, 10, -3 },
{ 7404, 10, -3 },
{ 6904, 10, -3 },
{ 8404, 10, -3 },
{ 6538, 10, -3 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 8904, 10, -3 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 8904, 10, -3 },
{ 827, 10, -2 },
{ 8404, 10, -3 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 100021, 10, -4 },
{ 8904, 10, -3 },
{ 7404, 10, -3 },
{ 100021, 10, -4 },
{ 5672, 10, -3 },
{ 9904, 10, -3 },
{ 6904, 10, -3 },
{ 108681, 10, -4 },
{ 7404, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 6429, 10, -3 },
{ 6429, 10, -3 },
{ 89866, 10, -4 },
{ 82963, 10, -4 },
{ 59274, 10, -4 },
{ 63259, 10, -4 },
{ 6538, 10, -3 },
{ 84821, 10, -4 },
{ 88806, 10, -4 },
{ 88806, 10, -4 },
{ 84821, 10, -4 },
{ 68214, 10, -4 },
{ 75117, 10, -4 },
{ 9379, 10, -3 },
{ 9379, 10, -3 },
{ 6848, 10, -3 },
{ 6001, 10, -3 },
{ 6228, 10, -3 },
{ 68671, 10, -4 },
{ 5982, 10, -3 },
{ 5135, 10, -3 },
{ 5362, 10, -3 },
{ 59274, 10, -4 },
{ 63259, 10, -4 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 10539, 10, -3 },
{ 5982, 10, -3 },
{ 5135, 10, -3 },
{ 5362, 10, -3 },
{ 9904, 10, -3 },
{ 10524, 10, -3 },
{ 9904, 10, -3 },
{ 74409, 10, -4 },
{ 6594, 10, -3 },
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{ 7094, 10, -3 },
{ 1403, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 28059, 10, -4 }
},
y {
{ 125991, 10, -4 },
{ 122331, 10, -4 },
{ 108671, 10, -4 },
{ 112331, 10, -4 },
{ 3135, 10, -3 },
{ 77046, 10, -4 },
{ 87046, 10, -4 },
{ 72046, 10, -4 },
{ 67331, 10, -4 },
{ 87331, 10, -4 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 62331, 10, -4 },
{ 97331, 10, -4 },
{ 87331, 10, -4 },
{ 102331, 10, -4 },
{ 3135, 10, -3 },
{ 102331, 10, -4 },
{ 2269, 10, -3 },
{ 112331, 10, -4 },
{ 97331, 10, -4 },
{ 117331, 10, -4 },
{ 102331, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 112331, 10, -4 },
{ 117331, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 117331, 10, -4 },
{ 5369, 10, -4 },
{ 62046, 10, -4 },
{ 72046, 10, -4 },
{ 57046, 10, -4 },
{ 57046, 10, -4 },
{ 47046, 10, -4 },
{ 47046, 10, -4 },
{ 42046, 10, -4 },
{ 77046, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 59451, 10, -4 },
{ 63437, 10, -4 },
{ 73408, 10, -4 },
{ 66505, 10, -4 },
{ 88531, 10, -4 },
{ 66505, 10, -4 },
{ 73408, 10, -4 },
{ 81254, 10, -4 },
{ 88157, 10, -4 },
{ 3789, 10, -3 },
{ 33905, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 677, 10, -2 },
{ 65431, 10, -4 },
{ 56962, 10, -4 },
{ 94231, 10, -4 },
{ 927, 10, -2 },
{ 90431, 10, -4 },
{ 81962, 10, -4 },
{ 103407, 10, -4 },
{ 96505, 10, -4 },
{ 115431, 10, -4 },
{ 91131, 10, -4 },
{ 123531, 10, -4 },
{ 99231, 10, -4 },
{ 1227, 10, -2 },
{ 120431, 10, -4 },
{ 111962, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 3445, 10, -3 },
{ 3672, 10, -3 },
{ 2825, 10, -3 },
{ 0, 10, 0 },
{ 78246, 10, -4 },
{ 60146, 10, -4 },
{ 60146, 10, -4 },
{ 43946, 10, -4 },
{ 43946, 10, -4 },
{ 35846, 10, -4 },
{ 83246, 10, -4 },
{ 90146, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
18,
24,
28,
28,
29,
29,
30,
31,
32,
33,
42,
42,
43,
44,
45,
46,
47
},
aid2 {
34,
41,
35,
41,
25,
26,
30,
31,
34,
35,
32,
33,
36,
36,
44,
45,
6,
46,
47,
48,
48
}
}
}
}
}
},
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 { 911, 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 12
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB9800000000000000000000000000000000000003C78
B102000000000001D000001F00000800000CBCE19E16379897081600A80325F37C028280293500
A009D821784CD88B7E3AC0DDD19575886CC603D9D96798C8E08E40000000000000008000000000
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 "(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidy
l]methanone;2-hydroxy-2-phenyl-acetic acid"
},
{
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 "(4,6-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidin
yl]methanone;2-hydroxy-2-phenylacetic acid"
},
{
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 "(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R
)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-meth
ylpiperidin-1-yl]methanone;2-hydroxy-2-phenylacetic acid"
},
{
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 "(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-
yl]methanone;2-hydroxy-2-phenylacetic acid"
},
{
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 "(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-
1-yl]methanone;2-oxidanyl-2-phenyl-ethanoic acid"
},
{
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 "(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]met
hanone;madelic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H38F3N5O2.C8H8O3/c1-19-16-35(14-15-36(19)24(17
-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-
33-21(25)3;9-7(8(10)11)6-4-2-1-3-5-6/h6-9,18-19,24H,10-17H2,1-5H3;1-5,7,9H,(H,
10,11)/t19-,24-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMNHBILQALUKOB-RIAYWLAYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "685.34510407"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H46F3N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "685.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C
(N=CN=C4C)C)C.C1=CC=C(C=C1)C(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)
C(=O)C4=C(N=CN=C4C)C)C.C1=CC=C(C=C1)C(C(=O)O)O"
},
{
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 { 119, 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 "685.34510407"
}
},
count {
heavy-atom 49,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}