PC-Compounds ::= {
{
id {
id cid 70674537
},
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
},
element {
br,
s,
o,
o,
o,
o,
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,
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,
2,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
31,
31,
31,
32,
33,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
44,
45,
45,
47,
47,
48,
48,
48,
49,
49
},
aid2 {
42,
30,
39,
27,
28,
33,
33,
44,
47,
46,
47,
50,
91,
51,
92,
50,
51,
24,
25,
27,
26,
29,
30,
30,
32,
29,
37,
34,
37,
35,
77,
78,
34,
79,
80,
43,
85,
86,
21,
22,
23,
52,
24,
53,
54,
25,
55,
56,
26,
57,
58,
59,
60,
61,
62,
63,
64,
28,
31,
65,
32,
66,
67,
68,
34,
35,
36,
69,
38,
70,
71,
72,
40,
73,
74,
41,
42,
43,
75,
76,
44,
81,
45,
82,
83,
46,
46,
84,
87,
88,
49,
50,
89,
51,
90
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 4,
top 31,
bottom 27,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 17,
top 36,
bottom 33,
below 69,
parity counterclockwise,
type tetrahedral
},
planar {
left 48,
ltop 50,
lbottom 89,
right 49,
rtop 90,
rbottom 51,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 112011, 10, -4 },
{ 122011, 10, -4 },
{ 124814, 10, -4 },
{ 111457, 10, -4 },
{ 94994, 10, -4 },
{ 151729, 10, -4 },
{ 143681, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 111923, 10, -4 },
{ 106175, 10, -4 },
{ 106175, 10, -4 },
{ 88052, 10, -4 },
{ 79392, 10, -4 },
{ 101207, 10, -4 },
{ 88052, 10, -4 },
{ 143454, 10, -4 },
{ 105709, 10, -4 },
{ 99031, 10, -4 },
{ 115494, 10, -4 },
{ 102603, 10, -4 },
{ 102138, 10, -4 },
{ 118601, 10, -4 },
{ 109281, 10, -4 },
{ 115029, 10, -4 },
{ 108351, 10, -4 },
{ 96712, 10, -4 },
{ 112011, 10, -4 },
{ 98566, 10, -4 },
{ 96712, 10, -4 },
{ 104779, 10, -4 },
{ 88052, 10, -4 },
{ 107886, 10, -4 },
{ 117671, 10, -4 },
{ 79392, 10, -4 },
{ 120777, 10, -4 },
{ 127011, 10, -4 },
{ 130562, 10, -4 },
{ 137011, 10, -4 },
{ 122011, 10, -4 },
{ 133669, 10, -4 },
{ 142011, 10, -4 },
{ 127011, 10, -4 },
{ 137011, 10, -4 },
{ 152759, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 99643, 10, -4 },
{ 95205, 10, -4 },
{ 93562, 10, -4 },
{ 121633, 10, -4 },
{ 1157, 10, -2 },
{ 98777, 10, -4 },
{ 97134, 10, -4 },
{ 95999, 10, -4 },
{ 101932, 10, -4 },
{ 122427, 10, -4 },
{ 12407, 10, -3 },
{ 113107, 10, -4 },
{ 11475, 10, -3 },
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{ 99844, 10, -4 },
{ 92499, 10, -4 },
{ 97287, 10, -4 },
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{ 117876, 10, -4 },
{ 74022, 10, -4 },
{ 114639, 10, -4 },
{ 120572, 10, -4 },
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{ 130768, 10, -4 },
{ 103133, 10, -4 },
{ 9514, 10, -3 },
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{ 133463, 10, -4 },
{ 123911, 10, -4 },
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{ 158824, 10, -4 },
{ 154677, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
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{ 128003, 10, -4 },
{ 62924, 10, -4 },
{ 48038, 10, -4 },
{ 42658, 10, -4 },
{ 147416, 10, -4 },
{ 161354, 10, -4 },
{ 79099, 10, -4 },
{ 84099, 10, -4 },
{ 94099, 10, -4 },
{ 69099, 10, -4 },
{ 74492, 10, -4 },
{ 119956, 10, -4 },
{ 13605, 10, -3 },
{ 118003, 10, -4 },
{ 133003, 10, -4 },
{ 23647, 10, -4 },
{ 148003, 10, -4 },
{ 5893, 10, -4 },
{ 93502, 10, -4 },
{ 86059, 10, -4 },
{ 9144, 10, -3 },
{ 103007, 10, -4 },
{ 76554, 10, -4 },
{ 81935, 10, -4 },
{ 11045, 10, -3 },
{ 64987, 10, -4 },
{ 57544, 10, -4 },
{ 123003, 10, -4 },
{ 128003, 10, -4 },
{ 59606, 10, -4 },
{ 133003, 10, -4 },
{ 40595, 10, -4 },
{ 138003, 10, -4 },
{ 3109, 10, -3 },
{ 29028, 10, -4 },
{ 123003, 10, -4 },
{ 19523, 10, -4 },
{ 136663, 10, -4 },
{ 17461, 10, -4 },
{ 136663, 10, -4 },
{ 145324, 10, -4 },
{ 7955, 10, -4 },
{ 145324, 10, -4 },
{ 153984, 10, -4 },
{ 153984, 10, -4 },
{ 157303, 10, -4 },
{ 79099, 10, -4 },
{ 84099, 10, -4 },
{ 84099, 10, -4 },
{ 79099, 10, -4 },
{ 94781, 10, -4 },
{ 90938, 10, -4 },
{ 83139, 10, -4 },
{ 92314, 10, -4 },
{ 97637, 10, -4 },
{ 107887, 10, -4 },
{ 100087, 10, -4 },
{ 7568, 10, -3 },
{ 70357, 10, -4 },
{ 77056, 10, -4 },
{ 84855, 10, -4 },
{ 105571, 10, -4 },
{ 113371, 10, -4 },
{ 56265, 10, -4 },
{ 65672, 10, -4 },
{ 60884, 10, -4 },
{ 53539, 10, -4 },
{ 32369, 10, -4 },
{ 29902, 10, -4 },
{ 35225, 10, -4 },
{ 119903, 10, -4 },
{ 18649, 10, -4 },
{ 13326, 10, -4 },
{ 18334, 10, -4 },
{ 23657, 10, -4 },
{ 17754, 10, -4 },
{ 24926, 10, -4 },
{ 151103, 10, -4 },
{ 151103, 10, -4 },
{ 131294, 10, -4 },
{ 7082, 10, -4 },
{ 1759, 10, -4 },
{ 159353, 10, -4 },
{ 0, 10, 0 },
{ 10508, 10, -4 },
{ 156015, 10, -4 },
{ 163199, 10, -4 },
{ 72899, 10, -4 },
{ 90299, 10, -4 },
{ 82199, 10, -4 },
{ 80999, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
28,
29,
32,
35,
39,
39,
41,
42,
44,
45
},
aid2 {
29,
30,
30,
32,
29,
37,
34,
37,
4,
32,
34,
17,
41,
42,
44,
45,
46,
46
}
}
}
}
}
},
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 { 105, 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 16
},
{
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 5
},
{
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 15
},
{
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 '00000371F07FFC004010000000000000000000000001624000003C58
8000000000005801FC00001E0450080001AD3CE1D70737FFBF4C1608A80127F37C0282D82D7138
B409D8B9EEDCF89F6E32E4F85EB7342A2CD613DEBBB79848000A00900004800040400120000900
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)-2,6-diaminohexanoate;fumaric 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 "(E)-2-butenedioic acid;(2S)-2,6-diaminohexanoic 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"
},
{
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)-2,6-diaminohexanoate;(E)-but-2-enedioic 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)-2,6-diaminohexanoate;(E)-but-2-enedioic 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)-2,6-bis(azanyl)hexanoate;(E)-but-2-enedioic 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)-2,6-diaminohexanoic 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;fumaric 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/C28H37BrN8O5S.C4H4O4/c1-16(42-27(39)19(31)4-2-3-8
-30)26(38)36-9-5-17(6-10-36)7-11-37-25-23(24(32)33-14-34-25)35-28(37)43-22-13-
21-20(12-18(22)29)40-15-41-21;5-3(6)1-2-4(7)8/h12-14,16-17,19H,2-11,15,30-31H2
,1H3,(H2,32,33,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,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 "WIRQHRUFBOKGHG-GNNMGMETSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "792.19006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H41BrN8O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "793.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5
)Br)N)OC(=O)C(CCCCN)N.C(=CC(=O)O)C(=O)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](CCCCN)N.C(=C/C(=O)O)\C(=O)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 { 287, 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 "792.19006"
}
},
count {
heavy-atom 51,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}