PC-Compounds ::= {
{
id {
id cid 15955630
},
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
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
52,
52
},
aid2 {
47,
48,
44,
44,
44,
30,
41,
31,
46,
48,
49,
100,
51,
18,
21,
23,
22,
24,
28,
25,
26,
31,
38,
45,
39,
45,
46,
50,
51,
51,
53,
53,
101,
102,
19,
20,
27,
25,
54,
55,
26,
56,
57,
22,
58,
59,
29,
60,
24,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
30,
32,
72,
73,
74,
75,
76,
77,
33,
34,
35,
38,
39,
36,
78,
37,
79,
40,
80,
40,
81,
42,
43,
44,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
47,
92,
93,
94,
49,
95,
96,
97,
52,
98,
53,
99
},
order {
single,
single,
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 11,
top 29,
bottom 21,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 30,
bottom 32,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 7,
top 47,
bottom 15,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 1,
top 7,
bottom 49,
below 95,
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
},
conformers {
{
x {
{ 95021, 10, -4 },
{ 65991, 10, -4 },
{ 52331, 10, -4 },
{ 62331, 10, -4 },
{ 1403, 10, -3 },
{ 4769, 10, -3 },
{ 108111, 10, -4 },
{ 106831, 10, -4 },
{ 117341, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3269, 10, -3 },
{ 1769, 10, -3 },
{ 3269, 10, -3 },
{ 100021, 10, -4 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 2269, 10, -3 },
{ 3269, 10, -3 },
{ 1769, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3769, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 3769, 10, -3 },
{ 3135, 10, -3 },
{ 3269, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 3769, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 1769, 10, -3 },
{ 4769, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 100021, 10, -4 },
{ 91931, 10, -4 },
{ 105021, 10, -4 },
{ 110899, 10, -4 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 9136, 10, -3 },
{ 100021, 10, -4 },
{ 38516, 10, -4 },
{ 31613, 10, -4 },
{ 1294, 10, -3 },
{ 1294, 10, -3 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 1403, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 42439, 10, -4 },
{ 42439, 10, -4 },
{ 16864, 10, -4 },
{ 23766, 10, -4 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 1732, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 25981, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 5404, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 23059, 10, -4 },
{ 1459, 10, -3 },
{ 1232, 10, -3 },
{ 4769, 10, -3 },
{ 5389, 10, -3 },
{ 4769, 10, -3 },
{ 1959, 10, -3 },
{ 105545, 10, -4 },
{ 88831, 10, -4 },
{ 86267, 10, -4 },
{ 111144, 10, -4 },
{ 116039, 10, -4 },
{ 115205, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 110476, 10, -4 },
{ 94651, 10, -4 },
{ 10539, 10, -3 }
},
y {
{ 44872, 10, -4 },
{ 122331, 10, -4 },
{ 125991, 10, -4 },
{ 108671, 10, -4 },
{ 112331, 10, -4 },
{ 3135, 10, -3 },
{ 54383, 10, -4 },
{ 27646, 10, -4 },
{ 7026, 10, -3 },
{ 67331, 10, -4 },
{ 87331, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 7026, 10, -3 },
{ 8526, 10, -3 },
{ 100261, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 82331, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 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 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 112331, 10, -4 },
{ 117331, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 117331, 10, -4 },
{ 5369, 10, -4 },
{ 6026, 10, -3 },
{ 54383, 10, -4 },
{ 44872, 10, -4 },
{ 36782, 10, -4 },
{ 7526, 10, -3 },
{ 7526, 10, -3 },
{ 8526, 10, -3 },
{ 9026, 10, -3 },
{ 59451, 10, -4 },
{ 63437, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 73408, 10, -4 },
{ 66505, 10, -4 },
{ 88531, 10, -4 },
{ 66505, 10, -4 },
{ 73408, 10, -4 },
{ 81254, 10, -4 },
{ 88157, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 3789, 10, -3 },
{ 33905, 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 },
{ 3445, 10, -3 },
{ 3672, 10, -3 },
{ 2825, 10, -3 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 0, 10, 0 },
{ 63075, 10, -4 },
{ 59752, 10, -4 },
{ 51861, 10, -4 },
{ 45842, 10, -4 },
{ 33315, 10, -4 },
{ 41242, 10, -4 },
{ 7216, 10, -3 },
{ 8836, 10, -3 },
{ 22631, 10, -4 },
{ 103361, 10, -4 },
{ 103361, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
22,
28,
32,
32,
33,
33,
34,
35,
36,
37,
46,
48,
50,
52
},
aid2 {
38,
45,
39,
45,
50,
51,
51,
53,
29,
30,
34,
35,
38,
39,
36,
37,
40,
40,
15,
49,
52,
53
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 13
},
{
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 '00000371F07FF9804000000000000000000000000001200000003C58
B102000000000001C000001F04100800000CA8E5DE16B79097481608A803277774008280293502
B009D8213844D88B783AC0D9D19F25886CD603FBC96790C0E00E40000000000000008000000000
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-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]p
yrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(t
rifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]met
hanone"
},
{
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-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-
2-pyrimidinone;(4,6-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(t
rifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]me
thanone"
},
{
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-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxa
thiolan-5-yl]pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(
1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-y
l]-4-methylpiperidin-1-yl]methanone"
},
{
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-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]p
yrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(t
rifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]me
thanone"
},
{
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-azanyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]
pyrimidin-2-one;(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 "2021.05.07"
},
value sval "4-amino-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl]pyrimidi
n-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluor
omethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]methanone"
},
{
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.C8H11N3O3S/c1-19-16-35(14-15-36(19)2
4(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;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h6-9,18-19,24H,10-17H2,
1-5H3;1-2,6-7,12H,3-4H2,(H2,9,10,13)/t19-,24-;6-,7+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YQYHMCCFPJGACA-ATBHLHKESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "762.34987235"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H49F3N8O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "762.9"
},
{
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.C1C(OC(S1)CO)N2C=CC(=NC2=O)N"
},
{
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[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N"
},
{
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 { 175, 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 "762.34987235"
}
},
count {
heavy-atom 53,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}