PC-Compounds ::= {
{
id {
id cid 57925516
},
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
},
element {
f,
f,
f,
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,
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
},
isotope {
{
aid 67,
value 2
},
{
aid 68,
value 2
},
{
aid 69,
value 2
},
{
aid 70,
value 2
},
{
aid 71,
value 2
},
{
aid 72,
value 2
},
{
aid 73,
value 2
},
{
aid 74,
value 2
},
{
aid 75,
value 2
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
38
},
aid2 {
37,
37,
37,
23,
34,
24,
11,
14,
16,
15,
17,
21,
18,
19,
24,
31,
38,
32,
38,
12,
13,
20,
18,
39,
40,
19,
41,
42,
15,
43,
44,
22,
45,
17,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
23,
25,
57,
58,
59,
60,
61,
62,
26,
27,
28,
31,
32,
29,
63,
30,
64,
33,
65,
33,
66,
35,
36,
37,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
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
}
},
stereo {
tetrahedral {
center 15,
above 7,
top 22,
bottom 14,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 23,
bottom 25,
below 57,
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
},
conformers {
{
x {
{ 3366, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 39641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 53301, 10, -4 },
{ 56962, 10, -4 },
{ 39641, 10, -4 },
{ 63301, 10, -4 },
{ 53301, 10, -4 },
{ 68301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 48301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 48301, 10, -4 },
{ 54641, 10, -4 },
{ 48301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 56962, 10, -4 },
{ 39641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 66962, 10, -4 },
{ 30981, 10, -4 },
{ 2866, 10, -3 },
{ 48301, 10, -4 },
{ 54378, 10, -4 },
{ 47475, 10, -4 },
{ 73051, 10, -4 },
{ 73051, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 71962, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 43552, 10, -4 },
{ 43552, 10, -4 },
{ 62225, 10, -4 },
{ 69127, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 68671, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 83722, 10, -4 },
{ 66962, 10, -4 },
{ 73162, 10, -4 },
{ 66962, 10, -4 },
{ 25611, 10, -4 },
{ 27881, 10, -4 },
{ 34081, 10, -4 },
{ 48301, 10, -4 }
},
y {
{ 6232, 10, -3 },
{ 5866, 10, -3 },
{ 45, 10, -1 },
{ 4866, 10, -3 },
{ -2732, 10, -3 },
{ 366, 10, -3 },
{ 2366, 10, -3 },
{ -2366, 10, -3 },
{ -5732, 10, -3 },
{ -5732, 10, -3 },
{ -634, 10, -3 },
{ -634, 10, -3 },
{ -15, 10, -1 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ -15, 10, -1 },
{ -2366, 10, -3 },
{ -134, 10, -3 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 3866, 10, -3 },
{ -3232, 10, -3 },
{ 3866, 10, -3 },
{ -4232, 10, -3 },
{ 3366, 10, -3 },
{ 4866, 10, -3 },
{ 3866, 10, -3 },
{ 5366, 10, -3 },
{ -4732, 10, -3 },
{ -4732, 10, -3 },
{ 4866, 10, -3 },
{ 5366, 10, -3 },
{ -4732, 10, -3 },
{ -4232, 10, -3 },
{ 5366, 10, -3 },
{ -6232, 10, -3 },
{ -234, 10, -4 },
{ -4219, 10, -4 },
{ -18985, 10, -4 },
{ -11015, 10, -4 },
{ 2834, 10, -4 },
{ 9737, 10, -4 },
{ 2486, 10, -3 },
{ 9737, 10, -4 },
{ 2834, 10, -4 },
{ 24486, 10, -4 },
{ 17584, 10, -4 },
{ -11015, 10, -4 },
{ -18985, 10, -4 },
{ -29766, 10, -4 },
{ -25781, 10, -4 },
{ -6709, 10, -4 },
{ 176, 10, -3 },
{ 403, 10, -3 },
{ 3056, 10, -3 },
{ 18291, 10, -4 },
{ 2676, 10, -3 },
{ 2903, 10, -3 },
{ 32834, 10, -4 },
{ 39737, 10, -4 },
{ 2746, 10, -3 },
{ 5176, 10, -3 },
{ 3556, 10, -3 },
{ 5986, 10, -3 },
{ 5676, 10, -3 },
{ 5903, 10, -3 },
{ 48291, 10, -4 },
{ -5352, 10, -3 },
{ -4732, 10, -3 },
{ -4112, 10, -3 },
{ -3922, 10, -3 },
{ -4769, 10, -3 },
{ -36951, 10, -4 },
{ -6852, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
15,
21,
25,
25,
26,
26,
27,
28,
29,
30
},
aid2 {
31,
38,
32,
38,
22,
23,
27,
28,
31,
32,
29,
30,
33,
33
}
}
}
}
}
},
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 { 773, 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 "2021.10.14"
},
value ival 9
},
{
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 6
},
{
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 '00000371F07BB1800000000000000000000000000000000000003C58
B100000000000001C000001F00000000000CA8E19E16379097081400A803257374008280293500
A009D8213844D88A683AC0D9D19525886CC603D8C96790C0E00E40000000000000008000000000
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 "[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]
piperazin-1-yl]-1-piperidyl]methanone"
},
{
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 "[4,6-bis(trideuteriomethyl)-5-pyrimidinyl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]
-1-piperazinyl]-1-piperidinyl]methanone"
},
{
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 "[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl
)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone"
},
{
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 "[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]
piperazin-1-yl]piperidin-1-yl]methanone"
},
{
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 "[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]
piperazin-1-yl]piperidin-1-yl]methanone"
},
{
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 "[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3
S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]
piperazino]piperidino]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)2
2-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(2
5)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1/i2D3,3D3,5D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CNPVJJQCETWNEU-MBIXCAEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "542.35425067"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H38F3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "542.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2H]C([2H])([2H])C1=C(C(=NC=N1)C([2H])([2H])[2H])C(=O)N2CC
C(CC2)(C)N3CCN([C@H](C3)C)[C@@H](COC([2H])([2H])[2H])C4=CC=C(C=C4)C(F)(F)F"
},
{
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 { 618, 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 "542.35425067"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 9,
covalent-unit 1,
tautomers -1
}
}
}