PC-Compounds ::= {
{
id {
id cid 70674298
},
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
},
element {
br,
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
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,
35,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
43,
43,
45,
45,
46
},
aid2 {
40,
31,
37,
46,
46,
46,
28,
29,
35,
35,
38,
73,
42,
45,
44,
45,
41,
76,
47,
77,
47,
25,
26,
28,
27,
30,
31,
31,
33,
30,
36,
34,
36,
34,
67,
68,
22,
23,
24,
48,
25,
49,
50,
26,
51,
52,
27,
53,
54,
55,
56,
57,
58,
59,
60,
29,
32,
61,
33,
62,
63,
64,
34,
38,
65,
39,
40,
41,
66,
42,
69,
43,
70,
71,
44,
44,
72,
74,
75,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 7,
top 32,
bottom 28,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 9,
top 41,
bottom 35,
below 66,
parity counterclockwise,
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
},
conformers {
{
x {
{ 89319, 10, -4 },
{ 99319, 10, -4 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 1366, 10, -3 },
{ 102123, 10, -4 },
{ 88766, 10, -4 },
{ 72303, 10, -4 },
{ 94979, 10, -4 },
{ 129037, 10, -4 },
{ 12099, 10, -3 },
{ 81622, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 89231, 10, -4 },
{ 83483, 10, -4 },
{ 83483, 10, -4 },
{ 65361, 10, -4 },
{ 567, 10, -2 },
{ 65361, 10, -4 },
{ 83018, 10, -4 },
{ 7634, 10, -3 },
{ 92803, 10, -4 },
{ 79911, 10, -4 },
{ 79446, 10, -4 },
{ 9591, 10, -3 },
{ 8659, 10, -3 },
{ 92338, 10, -4 },
{ 8566, 10, -3 },
{ 74021, 10, -4 },
{ 89319, 10, -4 },
{ 75874, 10, -4 },
{ 74021, 10, -4 },
{ 65361, 10, -4 },
{ 82088, 10, -4 },
{ 567, 10, -2 },
{ 104319, 10, -4 },
{ 85194, 10, -4 },
{ 114319, 10, -4 },
{ 99319, 10, -4 },
{ 78516, 10, -4 },
{ 119319, 10, -4 },
{ 104319, 10, -4 },
{ 114319, 10, -4 },
{ 130068, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 76951, 10, -4 },
{ 72514, 10, -4 },
{ 7087, 10, -3 },
{ 98941, 10, -4 },
{ 93009, 10, -4 },
{ 76086, 10, -4 },
{ 74442, 10, -4 },
{ 73308, 10, -4 },
{ 79241, 10, -4 },
{ 99735, 10, -4 },
{ 101379, 10, -4 },
{ 90415, 10, -4 },
{ 92059, 10, -4 },
{ 91726, 10, -4 },
{ 77153, 10, -4 },
{ 69808, 10, -4 },
{ 74596, 10, -4 },
{ 51331, 10, -4 },
{ 8712, 10, -3 },
{ 59991, 10, -4 },
{ 7073, 10, -3 },
{ 117419, 10, -4 },
{ 7469, 10, -3 },
{ 73047, 10, -4 },
{ 101219, 10, -4 },
{ 96906, 10, -4 },
{ 136133, 10, -4 },
{ 131986, 10, -4 },
{ 77482, 10, -4 },
{ 3135, 10, -3 }
},
y {
{ 135796, 10, -4 },
{ 118476, 10, -4 },
{ 82326, 10, -4 },
{ 68666, 10, -4 },
{ 65006, 10, -4 },
{ 53397, 10, -4 },
{ 38511, 10, -4 },
{ 3313, 10, -3 },
{ 19501, 10, -4 },
{ 137888, 10, -4 },
{ 151827, 10, -4 },
{ 4615, 10, -4 },
{ 73666, 10, -4 },
{ 88666, 10, -4 },
{ 64964, 10, -4 },
{ 110428, 10, -4 },
{ 126523, 10, -4 },
{ 108476, 10, -4 },
{ 123476, 10, -4 },
{ 138476, 10, -4 },
{ 83975, 10, -4 },
{ 76532, 10, -4 },
{ 81913, 10, -4 },
{ 9348, 10, -3 },
{ 67027, 10, -4 },
{ 72408, 10, -4 },
{ 100923, 10, -4 },
{ 55459, 10, -4 },
{ 48016, 10, -4 },
{ 113476, 10, -4 },
{ 118476, 10, -4 },
{ 50078, 10, -4 },
{ 123476, 10, -4 },
{ 128476, 10, -4 },
{ 31068, 10, -4 },
{ 113476, 10, -4 },
{ 127136, 10, -4 },
{ 21563, 10, -4 },
{ 127136, 10, -4 },
{ 135796, 10, -4 },
{ 1412, 10, -3 },
{ 135796, 10, -4 },
{ 144456, 10, -4 },
{ 144456, 10, -4 },
{ 147775, 10, -4 },
{ 73666, 10, -4 },
{ 78666, 10, -4 },
{ 85254, 10, -4 },
{ 81411, 10, -4 },
{ 73612, 10, -4 },
{ 82786, 10, -4 },
{ 88109, 10, -4 },
{ 98359, 10, -4 },
{ 9056, 10, -3 },
{ 66153, 10, -4 },
{ 6083, 10, -3 },
{ 67528, 10, -4 },
{ 75328, 10, -4 },
{ 96044, 10, -4 },
{ 103843, 10, -4 },
{ 46738, 10, -4 },
{ 56145, 10, -4 },
{ 51357, 10, -4 },
{ 44012, 10, -4 },
{ 110376, 10, -4 },
{ 1567, 10, -3 },
{ 141576, 10, -4 },
{ 141576, 10, -4 },
{ 121767, 10, -4 },
{ 18999, 10, -4 },
{ 112, 10, -2 },
{ 149826, 10, -4 },
{ 13607, 10, -4 },
{ 146488, 10, -4 },
{ 153671, 10, -4 },
{ 0, 10, 0 },
{ 76766, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
18,
19,
19,
29,
30,
33,
37,
37,
38,
39,
40,
42,
43
},
aid2 {
30,
31,
31,
33,
30,
36,
34,
36,
7,
33,
34,
39,
40,
9,
42,
43,
44,
44
}
}
}
}
}
},
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 { 972, 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 "2021.05.07"
},
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 4
},
{
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 10
},
{
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 '00000371E07BBD804010000000000000000000000001624000003C58
8000000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138
B401D8396EDCB89F7E26E4F85EB7742A2DE613DFAA379040000A00900004800040400120000900
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)-2,3-dihydroxypropanoate;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)-2,3-dihydroxypropanoic 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)-2,3-dihydroxypropanoate;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)-2,3-dihydroxypropanoate;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)-2,3-bis(oxidanyl)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)-2,3-dihydroxypropionic 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/C25H29BrN6O7S.C2HF3O2/c1-13(39-24(36)16(34)10-33)
23(35)31-5-2-14(3-6-31)4-7-32-22-20(21(27)28-11-29-22)30-25(32)40-19-9-18-17(8
-15(19)26)37-12-38-18;3-2(4,5)1(6)7/h8-9,11,13-14,16,33-34H,2-7,10,12H2,1H3,(H
2,27,28,29);(H,6,7)/t13-,16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSAQKYVKJFDBLZ-LINSIKMZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "750.09304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30BrF3N6O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "751.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5
)Br)N)OC(=O)C(CO)O.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](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4
)OCO5)Br)N)OC(=O)[C@H](CO)O.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 { 238, 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 "750.09304"
}
},
count {
heavy-atom 47,
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
}
}
}