PC-Compounds ::= {
{
id {
id cid 70674189
},
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
},
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,
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,
17,
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,
34,
34,
34,
35,
35,
37,
37,
37,
38,
38,
40,
40,
40,
41,
42,
42,
43,
43,
44,
45,
46,
46,
48,
48,
49
},
aid2 {
44,
31,
42,
49,
49,
49,
29,
36,
28,
34,
38,
36,
45,
48,
47,
48,
50,
85,
50,
25,
26,
28,
27,
30,
31,
31,
33,
35,
37,
40,
30,
41,
39,
41,
39,
79,
80,
22,
23,
24,
51,
25,
52,
53,
26,
54,
55,
27,
56,
57,
58,
59,
60,
61,
62,
63,
29,
32,
64,
33,
65,
66,
67,
39,
35,
36,
68,
69,
70,
38,
71,
72,
73,
74,
75,
76,
77,
78,
43,
44,
45,
81,
46,
47,
47,
82,
83,
84,
50
},
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,
double,
single,
single,
single,
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,
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 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 8,
top 35,
bottom 36,
below 68,
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
},
conformers {
{
x {
{ 89321, 10, -4 },
{ 99321, 10, -4 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 1366, 10, -3 },
{ 88768, 10, -4 },
{ 102124, 10, -4 },
{ 94981, 10, -4 },
{ 72304, 10, -4 },
{ 129039, 10, -4 },
{ 120992, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 89233, 10, -4 },
{ 83485, 10, -4 },
{ 83485, 10, -4 },
{ 81624, 10, -4 },
{ 65362, 10, -4 },
{ 56702, 10, -4 },
{ 65362, 10, -4 },
{ 8302, 10, -3 },
{ 92804, 10, -4 },
{ 76341, 10, -4 },
{ 79913, 10, -4 },
{ 95911, 10, -4 },
{ 79448, 10, -4 },
{ 86591, 10, -4 },
{ 92339, 10, -4 },
{ 85661, 10, -4 },
{ 74022, 10, -4 },
{ 89321, 10, -4 },
{ 75876, 10, -4 },
{ 74022, 10, -4 },
{ 85196, 10, -4 },
{ 78517, 10, -4 },
{ 82089, 10, -4 },
{ 91409, 10, -4 },
{ 98087, 10, -4 },
{ 65362, 10, -4 },
{ 74945, 10, -4 },
{ 56702, 10, -4 },
{ 104321, 10, -4 },
{ 114321, 10, -4 },
{ 99321, 10, -4 },
{ 119321, 10, -4 },
{ 104321, 10, -4 },
{ 114321, 10, -4 },
{ 130069, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 76953, 10, -4 },
{ 98943, 10, -4 },
{ 9301, 10, -3 },
{ 72516, 10, -4 },
{ 70872, 10, -4 },
{ 76087, 10, -4 },
{ 74444, 10, -4 },
{ 99737, 10, -4 },
{ 10138, 10, -3 },
{ 7331, 10, -3 },
{ 79242, 10, -4 },
{ 90417, 10, -4 },
{ 9206, 10, -3 },
{ 91728, 10, -4 },
{ 77154, 10, -4 },
{ 69809, 10, -4 },
{ 74597, 10, -4 },
{ 89336, 10, -4 },
{ 74692, 10, -4 },
{ 73048, 10, -4 },
{ 89096, 10, -4 },
{ 96672, 10, -4 },
{ 101913, 10, -4 },
{ 103557, 10, -4 },
{ 70331, 10, -4 },
{ 70805, 10, -4 },
{ 7956, 10, -3 },
{ 51333, 10, -4 },
{ 59993, 10, -4 },
{ 70732, 10, -4 },
{ 117421, 10, -4 },
{ 101221, 10, -4 },
{ 136134, 10, -4 },
{ 131987, 10, -4 },
{ 3135, 10, -3 }
},
y {
{ 143239, 10, -4 },
{ 125919, 10, -4 },
{ 86048, 10, -4 },
{ 72387, 10, -4 },
{ 68727, 10, -4 },
{ 45954, 10, -4 },
{ 6084, 10, -3 },
{ 26944, 10, -4 },
{ 40573, 10, -4 },
{ 145331, 10, -4 },
{ 15927, 10, -3 },
{ 77387, 10, -4 },
{ 92387, 10, -4 },
{ 72408, 10, -4 },
{ 117871, 10, -4 },
{ 133966, 10, -4 },
{ 12058, 10, -4 },
{ 115919, 10, -4 },
{ 130919, 10, -4 },
{ 145919, 10, -4 },
{ 91418, 10, -4 },
{ 89356, 10, -4 },
{ 83975, 10, -4 },
{ 100923, 10, -4 },
{ 79851, 10, -4 },
{ 7447, 10, -3 },
{ 108366, 10, -4 },
{ 62902, 10, -4 },
{ 55459, 10, -4 },
{ 120919, 10, -4 },
{ 125919, 10, -4 },
{ 57522, 10, -4 },
{ 130919, 10, -4 },
{ 29006, 10, -4 },
{ 21563, 10, -4 },
{ 38511, 10, -4 },
{ 9996, 10, -4 },
{ 17438, 10, -4 },
{ 135919, 10, -4 },
{ 4615, 10, -4 },
{ 120919, 10, -4 },
{ 134579, 10, -4 },
{ 134579, 10, -4 },
{ 143239, 10, -4 },
{ 143239, 10, -4 },
{ 151899, 10, -4 },
{ 151899, 10, -4 },
{ 155218, 10, -4 },
{ 77387, 10, -4 },
{ 82387, 10, -4 },
{ 92696, 10, -4 },
{ 90229, 10, -4 },
{ 95552, 10, -4 },
{ 88854, 10, -4 },
{ 81055, 10, -4 },
{ 105802, 10, -4 },
{ 98003, 10, -4 },
{ 74972, 10, -4 },
{ 82771, 10, -4 },
{ 73596, 10, -4 },
{ 68273, 10, -4 },
{ 103487, 10, -4 },
{ 111286, 10, -4 },
{ 54181, 10, -4 },
{ 63588, 10, -4 },
{ 588, 10, -2 },
{ 51455, 10, -4 },
{ 33621, 10, -4 },
{ 26442, 10, -4 },
{ 18643, 10, -4 },
{ 4243, 10, -4 },
{ 6719, 10, -4 },
{ 12559, 10, -4 },
{ 20359, 10, -4 },
{ 8755, 10, -4 },
{ 0, 10, 0 },
{ 474, 10, -4 },
{ 117819, 10, -4 },
{ 149019, 10, -4 },
{ 149019, 10, -4 },
{ 12921, 10, -3 },
{ 157269, 10, -4 },
{ 153931, 10, -4 },
{ 161114, 10, -4 },
{ 80487, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
18,
18,
19,
19,
29,
30,
33,
34,
42,
42,
43,
44,
45,
46
},
aid2 {
30,
31,
31,
33,
30,
41,
39,
41,
6,
33,
39,
36,
43,
44,
45,
46,
47,
47
}
}
}
}
}
},
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 { 107, 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 9
},
{
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 '00000371F07BBD804010000000000000000000000001624000003C58
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)-4-methylmorpholine-2-carboxylate;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)-4-methyl-2-morpholinecarboxylic 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)-4-methylmorpholine-2-carboxylate;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)-4-methylmorpholine-2-carboxylate;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)-4-methylmorpholine-2-carboxylate;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)-4-methylmorpholine-2-carboxylic 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/C28H34BrN7O6S.C2HF3O2/c1-16(42-27(38)21-13-34(2)9
-10-39-21)26(37)35-6-3-17(4-7-35)5-8-36-25-23(24(30)31-14-32-25)33-28(36)43-22
-12-20-19(11-18(22)29)40-15-41-20;3-2(4,5)1(6)7/h11-12,14,16-17,21H,3-10,13,15
H2,1-2H3,(H2,30,31,32);(H,6,7)/t16-,21-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVXMXOVOCUXTCX-ZOEDVAEJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "789.14033"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35BrF3N7O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "790.6"
},
{
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)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5
)Br)N)OC(=O)C6CN(CCO6)C.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]6CN(CCO6)C.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 "789.14033"
}
},
count {
heavy-atom 50,
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
}
}
}