PC-Compounds ::= {
{
id {
id cid 70674651
},
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
},
element {
br,
s,
o,
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,
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,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
30,
30,
30,
31,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
41,
41,
43,
43,
44,
44,
44,
45,
45
},
aid2 {
38,
29,
35,
26,
27,
33,
33,
40,
43,
42,
43,
46,
80,
47,
81,
46,
47,
23,
24,
26,
25,
28,
29,
29,
31,
28,
34,
32,
34,
32,
67,
68,
36,
73,
74,
20,
21,
22,
48,
23,
49,
50,
24,
51,
52,
25,
53,
54,
55,
56,
57,
58,
59,
60,
27,
30,
61,
31,
62,
63,
64,
32,
36,
65,
37,
38,
39,
66,
40,
69,
41,
70,
71,
72,
42,
42,
75,
76,
77,
45,
46,
78,
47,
79
},
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 4,
top 30,
bottom 26,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 18,
top 39,
bottom 33,
below 66,
parity counterclockwise,
type tetrahedral
},
planar {
left 44,
ltop 46,
lbottom 78,
right 45,
rtop 79,
rbottom 47,
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
},
conformers {
{
x {
{ 112009, 10, -4 },
{ 122009, 10, -4 },
{ 124813, 10, -4 },
{ 111456, 10, -4 },
{ 94992, 10, -4 },
{ 151727, 10, -4 },
{ 14368, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 111921, 10, -4 },
{ 106173, 10, -4 },
{ 106173, 10, -4 },
{ 88051, 10, -4 },
{ 7939, 10, -3 },
{ 88051, 10, -4 },
{ 101206, 10, -4 },
{ 105708, 10, -4 },
{ 9903, 10, -3 },
{ 115493, 10, -4 },
{ 102601, 10, -4 },
{ 102136, 10, -4 },
{ 1186, 10, -2 },
{ 10928, 10, -3 },
{ 115028, 10, -4 },
{ 108349, 10, -4 },
{ 96711, 10, -4 },
{ 112009, 10, -4 },
{ 98564, 10, -4 },
{ 96711, 10, -4 },
{ 88051, 10, -4 },
{ 104778, 10, -4 },
{ 7939, 10, -3 },
{ 127009, 10, -4 },
{ 107884, 10, -4 },
{ 137009, 10, -4 },
{ 122009, 10, -4 },
{ 117669, 10, -4 },
{ 142009, 10, -4 },
{ 127009, 10, -4 },
{ 137009, 10, -4 },
{ 152758, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 99641, 10, -4 },
{ 95204, 10, -4 },
{ 9356, 10, -3 },
{ 121631, 10, -4 },
{ 115699, 10, -4 },
{ 98776, 10, -4 },
{ 97132, 10, -4 },
{ 95998, 10, -4 },
{ 10193, 10, -3 },
{ 122425, 10, -4 },
{ 124069, 10, -4 },
{ 113105, 10, -4 },
{ 114749, 10, -4 },
{ 114416, 10, -4 },
{ 99843, 10, -4 },
{ 92498, 10, -4 },
{ 97286, 10, -4 },
{ 74021, 10, -4 },
{ 101817, 10, -4 },
{ 82681, 10, -4 },
{ 9342, 10, -3 },
{ 140109, 10, -4 },
{ 116391, 10, -4 },
{ 123736, 10, -4 },
{ 118948, 10, -4 },
{ 103132, 10, -4 },
{ 95139, 10, -4 },
{ 123909, 10, -4 },
{ 158823, 10, -4 },
{ 154676, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 0, 10, 0 },
{ 5404, 10, -3 }
},
y {
{ 12757, 10, -3 },
{ 110249, 10, -4 },
{ 4517, 10, -3 },
{ 30284, 10, -4 },
{ 24904, 10, -4 },
{ 129662, 10, -4 },
{ 1436, 10, -2 },
{ 75222, 10, -4 },
{ 70222, 10, -4 },
{ 60222, 10, -4 },
{ 85222, 10, -4 },
{ 56738, 10, -4 },
{ 102202, 10, -4 },
{ 118296, 10, -4 },
{ 100249, 10, -4 },
{ 115249, 10, -4 },
{ 130249, 10, -4 },
{ 5893, 10, -4 },
{ 75748, 10, -4 },
{ 68305, 10, -4 },
{ 73686, 10, -4 },
{ 85254, 10, -4 },
{ 588, 10, -2 },
{ 64181, 10, -4 },
{ 92696, 10, -4 },
{ 47233, 10, -4 },
{ 3979, 10, -3 },
{ 105249, 10, -4 },
{ 110249, 10, -4 },
{ 41852, 10, -4 },
{ 115249, 10, -4 },
{ 120249, 10, -4 },
{ 22841, 10, -4 },
{ 105249, 10, -4 },
{ 118909, 10, -4 },
{ 13336, 10, -4 },
{ 118909, 10, -4 },
{ 12757, 10, -3 },
{ 11274, 10, -4 },
{ 12757, 10, -3 },
{ 13623, 10, -3 },
{ 13623, 10, -3 },
{ 139549, 10, -4 },
{ 75222, 10, -4 },
{ 70222, 10, -4 },
{ 70222, 10, -4 },
{ 75222, 10, -4 },
{ 77027, 10, -4 },
{ 73184, 10, -4 },
{ 65385, 10, -4 },
{ 7456, 10, -3 },
{ 79883, 10, -4 },
{ 90133, 10, -4 },
{ 82333, 10, -4 },
{ 57927, 10, -4 },
{ 52604, 10, -4 },
{ 59302, 10, -4 },
{ 67101, 10, -4 },
{ 87818, 10, -4 },
{ 95617, 10, -4 },
{ 38511, 10, -4 },
{ 47919, 10, -4 },
{ 4313, 10, -3 },
{ 35785, 10, -4 },
{ 102149, 10, -4 },
{ 14615, 10, -4 },
{ 133349, 10, -4 },
{ 133349, 10, -4 },
{ 11354, 10, -3 },
{ 5207, 10, -4 },
{ 9996, 10, -4 },
{ 17341, 10, -4 },
{ 0, 10, 0 },
{ 7172, 10, -4 },
{ 141599, 10, -4 },
{ 138262, 10, -4 },
{ 145445, 10, -4 },
{ 81422, 10, -4 },
{ 64022, 10, -4 },
{ 72122, 10, -4 },
{ 73322, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
16,
27,
28,
31,
35,
35,
36,
37,
38,
40,
41
},
aid2 {
28,
29,
29,
31,
28,
34,
32,
34,
4,
31,
32,
37,
38,
18,
40,
41,
42,
42
}
}
}
}
}
},
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 { 99, 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 15
},
{
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 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 '00000371F07BBC004010000000000000000000000001624000003C58
8000000000005801FC00001E0450080001AD3CE1D70737FFBF4C1608A80127F37C0282D82D7138
B409D8B9EEDCF89F6E22E4F85EB7342A2CD613DEBBB79040000A00900004800040400120000900
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-aminopropanoate;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 "(2S)-2-aminopropanoic 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;(E)-2-butenedioic 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-aminopropanoate;(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-aminopropanoate;(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-azanylpropanoate;(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-aminopropionic 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/C25H30BrN7O5S.C4H4O4/c1-13(27)24(35)38-14(2)23(34
)32-6-3-15(4-7-32)5-8-33-22-20(21(28)29-11-30-22)31-25(33)39-19-10-18-17(9-16(
19)26)36-12-37-18;5-3(6)1-2-4(7)8/h9-11,13-15H,3-8,12,27H2,1-2H3,(H2,28,29,30)
;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GMYVMIQVQQZOLR-RYVBMMNLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "735.13221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34BrN7O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "736.6"
},
{
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)OC(C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5
C(=C4)OCO5)Br)N)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)O[C@@H](C)C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2
SC4=C(C=C5C(=C4)OCO5)Br)N)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 { 261, 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 "735.13221"
}
},
count {
heavy-atom 47,
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
}
}
}