PC-Compounds ::= {
{
id {
id cid 3009355
},
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
}
},
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 {
{ 66962, 10, -4 },
{ 80622, 10, -4 },
{ 76962, 10, -4 },
{ 2866, 10, -3 },
{ 6232, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 3232, 10, -3 },
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 5232, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 5232, 10, -3 },
{ 45981, 10, -4 },
{ 4732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 5232, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3232, 10, -3 },
{ 6232, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 53147, 10, -4 },
{ 46244, 10, -4 },
{ 27571, 10, -4 },
{ 27571, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 2866, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 5707, 10, -3 },
{ 5707, 10, -3 },
{ 31494, 10, -4 },
{ 38397, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3769, 10, -3 },
{ 2922, 10, -3 },
{ 26951, 10, -4 },
{ 6232, 10, -3 },
{ 6852, 10, -3 },
{ 6232, 10, -3 },
{ 3422, 10, -3 }
},
y {
{ 60311, 10, -4 },
{ 56651, 10, -4 },
{ 4299, 10, -3 },
{ 46651, 10, -4 },
{ -3433, 10, -3 },
{ 1651, 10, -4 },
{ 21651, 10, -4 },
{ -2567, 10, -3 },
{ -51651, 10, -4 },
{ -60311, 10, -4 },
{ -8349, 10, -4 },
{ -8349, 10, -4 },
{ -1701, 10, -3 },
{ 6651, 10, -4 },
{ 16651, 10, -4 },
{ 6651, 10, -4 },
{ 16651, 10, -4 },
{ -1701, 10, -3 },
{ -2567, 10, -3 },
{ -3349, 10, -4 },
{ 31651, 10, -4 },
{ 21651, 10, -4 },
{ 36651, 10, -4 },
{ -3433, 10, -3 },
{ 36651, 10, -4 },
{ -4299, 10, -3 },
{ 46651, 10, -4 },
{ 31651, 10, -4 },
{ 51651, 10, -4 },
{ 36651, 10, -4 },
{ -4299, 10, -3 },
{ -51651, 10, -4 },
{ 46651, 10, -4 },
{ 51651, 10, -4 },
{ -3433, 10, -3 },
{ -51651, 10, -4 },
{ 51651, 10, -4 },
{ -60311, 10, -4 },
{ -6229, 10, -4 },
{ -2244, 10, -4 },
{ -13024, 10, -4 },
{ -20995, 10, -4 },
{ 7727, 10, -4 },
{ 825, 10, -4 },
{ 22851, 10, -4 },
{ 825, 10, -4 },
{ 7727, 10, -4 },
{ 15574, 10, -4 },
{ 22477, 10, -4 },
{ -20995, 10, -4 },
{ -13024, 10, -4 },
{ -2779, 10, -3 },
{ -31776, 10, -4 },
{ 202, 10, -3 },
{ -249, 10, -4 },
{ -8719, 10, -4 },
{ 28551, 10, -4 },
{ 2702, 10, -3 },
{ 24751, 10, -4 },
{ 16281, 10, -4 },
{ 37727, 10, -4 },
{ 30824, 10, -4 },
{ 49751, 10, -4 },
{ 25451, 10, -4 },
{ 57851, 10, -4 },
{ 33551, 10, -4 },
{ 5702, 10, -3 },
{ 54751, 10, -4 },
{ 46281, 10, -4 },
{ -3123, 10, -3 },
{ -28961, 10, -4 },
{ -3743, 10, -3 },
{ -57851, 10, -4 },
{ -51651, 10, -4 },
{ -45451, 10, -4 },
{ -6568, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
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-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"
},
{
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-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidin
yl]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-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R
)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-meth
ylpiperidin-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-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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-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"
},
{
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-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-
[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]met
hanone"
},
{
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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CNPVJJQCETWNEU-CYFREDJKSA-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 "533.29775996"
},
{
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 "533.6"
},
{
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 "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 "3.4.8.18",
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 "533.29775996"
}
},
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 0,
covalent-unit 1,
tautomers -1
}
}
}