PC-Compounds ::= {
{
id {
id cid 390224
},
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
},
element {
si,
si,
o,
o,
o,
o,
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,
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,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
30,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
6,
18,
22,
23,
32,
33,
34,
35,
14,
15,
12,
16,
13,
16,
17,
15,
21,
24,
24,
28,
21,
30,
29,
30,
29,
64,
65,
13,
14,
36,
15,
37,
17,
38,
39,
19,
20,
40,
41,
25,
26,
27,
42,
43,
44,
45,
46,
47,
28,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
29,
31,
32,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 13,
bottom 14,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 15,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 17,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 7,
bottom 13,
below 39,
parity any,
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
},
conformers {
{
x {
{ 68633, 10, -4 },
{ 2866, 10, -3 },
{ 78666, 10, -4 },
{ 103531, 10, -4 },
{ 103503, 10, -4 },
{ 71707, 10, -4 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 94064, 10, -4 },
{ 94046, 10, -4 },
{ 84558, 10, -4 },
{ 8453, 10, -3 },
{ 109353, 10, -4 },
{ 81485, 10, -4 },
{ 65559, 10, -4 },
{ 117453, 10, -4 },
{ 117433, 10, -4 },
{ 71962, 10, -4 },
{ 59117, 10, -4 },
{ 78149, 10, -4 },
{ 8726, 10, -3 },
{ 62486, 10, -4 },
{ 56044, 10, -4 },
{ 75075, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 94082, 10, -4 },
{ 94044, 10, -4 },
{ 78436, 10, -4 },
{ 78405, 10, -4 },
{ 87626, 10, -4 },
{ 81712, 10, -4 },
{ 121089, 10, -4 },
{ 122476, 10, -4 },
{ 113818, 10, -4 },
{ 11378, 10, -3 },
{ 122443, 10, -4 },
{ 121086, 10, -4 },
{ 57212, 10, -4 },
{ 53217, 10, -4 },
{ 61023, 10, -4 },
{ 80055, 10, -4 },
{ 84049, 10, -4 },
{ 76243, 10, -4 },
{ 9346, 10, -3 },
{ 68386, 10, -4 },
{ 6058, 10, -3 },
{ 56586, 10, -4 },
{ 54138, 10, -4 },
{ 50144, 10, -4 },
{ 57949, 10, -4 },
{ 76981, 10, -4 },
{ 80975, 10, -4 },
{ 7317, 10, -3 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 }
},
y {
{ 29464, 10, -4 },
{ -5396, 10, -4 },
{ 257, 10, -4 },
{ 8261, 10, -4 },
{ -7834, 10, -4 },
{ 19948, 10, -4 },
{ -17349, 10, -4 },
{ -33444, 10, -4 },
{ -15396, 10, -4 },
{ -30396, 10, -4 },
{ -45396, 10, -4 },
{ 523, 10, -3 },
{ -477, 10, -3 },
{ 8337, 10, -4 },
{ -7844, 10, -4 },
{ 204, 10, -4 },
{ 17852, 10, -4 },
{ 3898, 10, -3 },
{ 6067, 10, -4 },
{ -5688, 10, -4 },
{ -20396, 10, -4 },
{ 26391, 10, -4 },
{ 32538, 10, -4 },
{ -25396, 10, -4 },
{ 48496, 10, -4 },
{ 35907, 10, -4 },
{ 42054, 10, -4 },
{ -30396, 10, -4 },
{ -35396, 10, -4 },
{ -20396, 10, -4 },
{ -15396, 10, -4 },
{ -10396, 10, -4 },
{ -396, 10, -4 },
{ -14056, 10, -4 },
{ 3264, 10, -4 },
{ 1143, 10, -3 },
{ -1097, 10, -3 },
{ 9317, 10, -4 },
{ -8803, 10, -4 },
{ 18705, 10, -4 },
{ 24048, 10, -4 },
{ 1045, 10, -4 },
{ 9703, 10, -4 },
{ 1109, 10, -3 },
{ -10698, 10, -4 },
{ -9341, 10, -4 },
{ -679, 10, -4 },
{ 32291, 10, -4 },
{ 24485, 10, -4 },
{ 20491, 10, -4 },
{ 26638, 10, -4 },
{ 34444, 10, -4 },
{ 38438, 10, -4 },
{ -25396, 10, -4 },
{ 50402, 10, -4 },
{ 54396, 10, -4 },
{ 4659, 10, -3 },
{ 41806, 10, -4 },
{ 34001, 10, -4 },
{ 30007, 10, -4 },
{ 36154, 10, -4 },
{ 4396, 10, -3 },
{ 47954, 10, -4 },
{ -48496, 10, -4 },
{ -48496, 10, -4 },
{ 4973, 10, -4 },
{ 2704, 10, -4 },
{ -5766, 10, -4 },
{ -10956, 10, -4 },
{ -19426, 10, -4 },
{ -17156, 10, -4 },
{ 164, 10, -4 },
{ 8633, 10, -4 },
{ 6364, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
21,
28
},
aid2 {
21,
24,
24,
28,
21,
30,
29,
30,
4,
5,
17,
7,
28,
29
}
}
}
}
}
},
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 { 861, 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 8
},
{
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 1
},
{
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 7
},
{
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 '00000371F07BB80C0000000000000000000000000001624480002C00
0000000012005801F800001E10100040000C1CE1B70647F8BF4C1401E0110661640080802D1110
A001502028541093480240C8403F04080F0002D60020F030020000000000000000000000000000
000000000000000000'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 "9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3
a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)pur
in-6-amine"
},
{
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 "9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3
a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)-6-
purinamine"
},
{
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 "9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dim
ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trim
ethylsilylethynyl)purin-6-amine"
},
{
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 "9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3
a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)pur
in-6-amine"
},
{
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 "9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3
a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)pur
in-6-amine"
},
{
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 "[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-
3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-trimethylsilylethynyl)pu
rin-6-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H39N5O4Si2/c1-23(2,3)35(9,10)30-13-15-18-19(33
-24(4,5)32-18)22(31-15)29-14-26-17-20(25)27-16(28-21(17)29)11-12-34(6,7)8/h14-
15,18-19,22H,13H2,1-10H3,(H2,25,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VKTBGZYQCIYCGE-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "517.25405781"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H39N5O4Si2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "517.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(OC2C(OC(C2O1)N3C=NC4=C(N=C(N=C43)C#C[Si](C)(C)C)N)CO[S
i](C)(C)C(C)(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(OC2C(OC(C2O1)N3C=NC4=C(N=C(N=C43)C#C[Si](C)(C)C)N)CO[S
i](C)(C)C(C)(C)C)C"
},
{
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 { 107, 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 "517.25405781"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}