PC-Compounds ::= {
{
id {
id cid 70674296
},
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
},
element {
br,
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
32,
32,
32,
33,
33,
33,
33,
34,
34,
35,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
43,
44,
44,
45,
45,
46,
47,
48,
48,
50,
50,
51
},
aid2 {
46,
31,
44,
51,
51,
51,
29,
36,
28,
39,
40,
36,
47,
50,
49,
50,
52,
91,
52,
25,
26,
28,
27,
30,
31,
34,
37,
38,
31,
35,
30,
43,
42,
43,
42,
85,
86,
22,
23,
24,
53,
25,
54,
55,
26,
56,
57,
27,
58,
59,
60,
61,
62,
63,
64,
65,
29,
32,
66,
35,
67,
68,
69,
34,
36,
41,
70,
71,
72,
42,
39,
73,
74,
40,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
45,
46,
47,
87,
48,
49,
49,
88,
89,
90,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 6,
top 32,
bottom 28,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 34,
top 36,
bottom 41,
below 70,
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
},
conformers {
{
x {
{ 89321, 10, -4 },
{ 99321, 10, -4 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 1366, 10, -3 },
{ 88768, 10, -4 },
{ 102125, 10, -4 },
{ 87838, 10, -4 },
{ 72305, 10, -4 },
{ 12904, 10, -3 },
{ 120992, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 89233, 10, -4 },
{ 83485, 10, -4 },
{ 81624, 10, -4 },
{ 83485, 10, -4 },
{ 65363, 10, -4 },
{ 56703, 10, -4 },
{ 65363, 10, -4 },
{ 8302, 10, -3 },
{ 92805, 10, -4 },
{ 76342, 10, -4 },
{ 79914, 10, -4 },
{ 95912, 10, -4 },
{ 79448, 10, -4 },
{ 86592, 10, -4 },
{ 9234, 10, -3 },
{ 85662, 10, -4 },
{ 74023, 10, -4 },
{ 89321, 10, -4 },
{ 75876, 10, -4 },
{ 85196, 10, -4 },
{ 78518, 10, -4 },
{ 74023, 10, -4 },
{ 8209, 10, -3 },
{ 9141, 10, -3 },
{ 74946, 10, -4 },
{ 94516, 10, -4 },
{ 78053, 10, -4 },
{ 94981, 10, -4 },
{ 65363, 10, -4 },
{ 56703, 10, -4 },
{ 104321, 10, -4 },
{ 114321, 10, -4 },
{ 99321, 10, -4 },
{ 119321, 10, -4 },
{ 104321, 10, -4 },
{ 114321, 10, -4 },
{ 13007, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 76953, 10, -4 },
{ 98943, 10, -4 },
{ 93011, 10, -4 },
{ 72516, 10, -4 },
{ 70872, 10, -4 },
{ 76088, 10, -4 },
{ 74444, 10, -4 },
{ 99737, 10, -4 },
{ 101381, 10, -4 },
{ 7331, 10, -3 },
{ 79243, 10, -4 },
{ 90418, 10, -4 },
{ 92061, 10, -4 },
{ 91728, 10, -4 },
{ 77155, 10, -4 },
{ 6981, 10, -3 },
{ 74598, 10, -4 },
{ 89337, 10, -4 },
{ 74692, 10, -4 },
{ 73049, 10, -4 },
{ 97548, 10, -4 },
{ 91615, 10, -4 },
{ 7112, 10, -3 },
{ 69477, 10, -4 },
{ 98342, 10, -4 },
{ 99985, 10, -4 },
{ 71914, 10, -4 },
{ 77847, 10, -4 },
{ 93703, 10, -4 },
{ 101048, 10, -4 },
{ 9626, 10, -3 },
{ 51333, 10, -4 },
{ 59994, 10, -4 },
{ 70732, 10, -4 },
{ 117421, 10, -4 },
{ 101221, 10, -4 },
{ 136135, 10, -4 },
{ 131988, 10, -4 },
{ 3135, 10, -3 }
},
y {
{ 154326, 10, -4 },
{ 137006, 10, -4 },
{ 91591, 10, -4 },
{ 77931, 10, -4 },
{ 74271, 10, -4 },
{ 57041, 10, -4 },
{ 71927, 10, -4 },
{ 4134, 10, -4 },
{ 5166, 10, -3 },
{ 156418, 10, -4 },
{ 170357, 10, -4 },
{ 82931, 10, -4 },
{ 97931, 10, -4 },
{ 83495, 10, -4 },
{ 128958, 10, -4 },
{ 23145, 10, -4 },
{ 145053, 10, -4 },
{ 127006, 10, -4 },
{ 142006, 10, -4 },
{ 157006, 10, -4 },
{ 102505, 10, -4 },
{ 100443, 10, -4 },
{ 95062, 10, -4 },
{ 11201, 10, -3 },
{ 90938, 10, -4 },
{ 85557, 10, -4 },
{ 119453, 10, -4 },
{ 7399, 10, -3 },
{ 66546, 10, -4 },
{ 132006, 10, -4 },
{ 137006, 10, -4 },
{ 68609, 10, -4 },
{ 40093, 10, -4 },
{ 3265, 10, -3 },
{ 142006, 10, -4 },
{ 49598, 10, -4 },
{ 21083, 10, -4 },
{ 15702, 10, -4 },
{ 11577, 10, -4 },
{ 6197, 10, -4 },
{ 38031, 10, -4 },
{ 147006, 10, -4 },
{ 132006, 10, -4 },
{ 145666, 10, -4 },
{ 145666, 10, -4 },
{ 154326, 10, -4 },
{ 154326, 10, -4 },
{ 162987, 10, -4 },
{ 162987, 10, -4 },
{ 166306, 10, -4 },
{ 82931, 10, -4 },
{ 87931, 10, -4 },
{ 103784, 10, -4 },
{ 101316, 10, -4 },
{ 106639, 10, -4 },
{ 99941, 10, -4 },
{ 92142, 10, -4 },
{ 116889, 10, -4 },
{ 10909, 10, -3 },
{ 86059, 10, -4 },
{ 93858, 10, -4 },
{ 84683, 10, -4 },
{ 7936, 10, -3 },
{ 114574, 10, -4 },
{ 122373, 10, -4 },
{ 65268, 10, -4 },
{ 74675, 10, -4 },
{ 69887, 10, -4 },
{ 62542, 10, -4 },
{ 44708, 10, -4 },
{ 37529, 10, -4 },
{ 2973, 10, -3 },
{ 21956, 10, -4 },
{ 27279, 10, -4 },
{ 20581, 10, -4 },
{ 12782, 10, -4 },
{ 6698, 10, -4 },
{ 14498, 10, -4 },
{ 5323, 10, -4 },
{ 0, 10, 0 },
{ 31964, 10, -4 },
{ 36752, 10, -4 },
{ 44098, 10, -4 },
{ 128906, 10, -4 },
{ 160106, 10, -4 },
{ 160106, 10, -4 },
{ 140297, 10, -4 },
{ 168356, 10, -4 },
{ 165018, 10, -4 },
{ 172202, 10, -4 },
{ 86031, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
17,
18,
18,
19,
19,
29,
30,
33,
35,
44,
44,
45,
46,
47,
48
},
aid2 {
30,
31,
31,
35,
30,
43,
42,
43,
6,
35,
41,
42,
45,
46,
47,
48,
49,
49
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 109, 10, 1 }
},
{
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 17
},
{
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 11
},
{
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 '00000371F07FBD804010000000000000000000000001624000003C58
B100000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138
B401D8396EDCB89F6E2AE4F85EB7342A2EC613DEAA379040000A00900004800040400120000900
008080000000000000'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 "[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)su
lfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl]
(2S)-2-methyl-3-morpholino-propanoate;2,2,2-trifluoroacetic 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 "(2S)-2-methyl-3-(4-morpholinyl)propanoic acid
[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-purinyl]ethyl
]-1-piperidinyl]-1-oxopropan-2-yl] ester;2,2,2-trifluoroacetic 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 "[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-
5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]
(2S)-2-methyl-3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetic 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 "[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)su
lfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]
(2S)-2-methyl-3-morpholin-4-ylpropanoate;2,2,2-trifluoroacetic 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 "[(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-y
l)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl]
(2S)-2-methyl-3-morpholin-4-yl-propanoate;2,2,2-tris(fluoranyl)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 "(2S)-2-methyl-3-morpholino-propionic acid
[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]ethyl
]piperidino]-2-keto-1-methyl-ethyl] ester;2,2,2-trifluoroacetic 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/C30H38BrN7O6S.C2HF3O2/c1-18(15-36-9-11-41-12-10-3
6)29(40)44-19(2)28(39)37-6-3-20(4-7-37)5-8-38-27-25(26(32)33-16-34-27)35-30(38
)45-24-14-23-22(13-21(24)31)42-17-43-23;3-2(4,5)1(6)7/h13-14,16,18-20H,3-12,15
,17H2,1-2H3,(H2,32,33,34);(H,6,7)/t18-,19-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YKWCMXRHTRMSPO-HLRBRJAUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "817.17163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H39BrF3N7O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "818.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN1CCOCC1)C(=O)OC(C)C(=O)N2CCC(CC2)CCN3C4=NC=NC(=C4N=C3
SC5=C(C=C6C(=C5)OCO6)Br)N.C(=O)(C(F)(F)F)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](CN1CCOCC1)C(=O)O[C@@H](C)C(=O)N2CCC(CC2)CCN3C4=NC=
NC(=C4N=C3SC5=C(C=C6C(=C5)OCO6)Br)N.C(=O)(C(F)(F)F)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 { 21, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "817.17163"
}
},
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
}
}
}