PC-Compounds ::= {
{
id {
id cid 10312643
},
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
element {
f,
f,
f,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
40,
41,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
50,
50,
51,
51
},
aid2 {
39,
39,
39,
25,
36,
26,
48,
107,
52,
108,
13,
16,
18,
17,
19,
23,
20,
21,
26,
31,
40,
32,
40,
14,
15,
22,
20,
53,
54,
21,
55,
56,
17,
57,
58,
24,
59,
19,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
25,
27,
71,
72,
73,
74,
75,
76,
28,
29,
30,
31,
32,
33,
77,
34,
78,
37,
38,
35,
79,
35,
80,
39,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
42,
43,
91,
92,
44,
93,
94,
45,
95,
96,
46,
97,
98,
47,
99,
100,
48,
49,
101,
102,
103,
50,
51,
104,
52,
105,
52,
106
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 9,
top 24,
bottom 16,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 25,
bottom 27,
below 71,
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,
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
conformers {
{
x {
{ 126371, 10, -4 },
{ 140031, 10, -4 },
{ 136371, 10, -4 },
{ 8807, 10, -3 },
{ 12173, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 9673, 10, -3 },
{ 9673, 10, -3 },
{ 10673, 10, -3 },
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{ 9173, 10, -3 },
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{ 9173, 10, -3 },
{ 10673, 10, -3 },
{ 8807, 10, -3 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 11173, 10, -3 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 11173, 10, -3 },
{ 10539, 10, -3 },
{ 10673, 10, -3 },
{ 10539, 10, -3 },
{ 11405, 10, -3 },
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{ 9673, 10, -3 },
{ 11405, 10, -3 },
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{ 9173, 10, -3 },
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{ 3135, 10, -3 },
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{ 4001, 10, -3 },
{ 2269, 10, -3 },
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{ 3672, 10, -3 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 }
},
y {
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{ 102331, 10, -4 },
{ 3135, 10, -3 },
{ 102331, 10, -4 },
{ 2269, 10, -3 },
{ 112331, 10, -4 },
{ 97331, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
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{ 102331, 10, -4 },
{ 112331, 10, -4 },
{ 117331, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 117331, 10, -4 },
{ 5369, 10, -4 },
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{ 44685, 10, -4 },
{ 59451, 10, -4 },
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{ 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 },
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{ 96505, 10, -4 },
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{ 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 },
{ 85187, 10, -4 },
{ 78284, 10, -4 },
{ 63535, 10, -4 },
{ 70438, 10, -4 },
{ 78535, 10, -4 },
{ 85438, 10, -4 },
{ 70187, 10, -4 },
{ 63284, 10, -4 },
{ 100187, 10, -4 },
{ 93284, 10, -4 },
{ 93992, 10, -4 },
{ 102461, 10, -4 },
{ 10473, 10, -3 },
{ 52461, 10, -4 },
{ 36261, 10, -4 },
{ 36261, 10, -4 },
{ 51261, 10, -4 },
{ 21261, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
17,
23,
27,
27,
28,
28,
29,
30,
33,
34,
46,
46,
48,
49,
50,
51
},
aid2 {
31,
40,
32,
40,
24,
25,
29,
30,
31,
32,
33,
34,
35,
35,
48,
49,
50,
51,
52,
52
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 92, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FB9800000000000000000000000000000000000003C78
B102000000000001D000001F00000800000CACE19E16379697081600A803257374008280293520
A009D8213E4CD88A6F3AC2D9D39575886DC617D8D96790E0E40E6000000800080000C000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylbenzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylbenzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylbenzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylbenzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylbenzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;4-hexylresorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H38F3N5O2.C12H18O2/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)32-1
8-33-21(25)3;1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h6-9,18-19,24H,10-17H2,1-5H3;
7-9,13-14H,2-6H2,1H3/t19-,24-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UMUACTNWYHDLEN-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 "727.42843977"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C40H56F3N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "727.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC1=C(C=C(C=C1)O)O.CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(
F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC1=C(C=C(C=C1)O)O.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"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 102, 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 "727.42843977"
}
},
count {
heavy-atom 52,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}