PC-Compounds ::= {
{
id {
id cid 67777490
},
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
},
element {
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
26,
26,
27,
28,
29,
30,
30,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
39
},
aid2 {
20,
24,
22,
59,
23,
61,
35,
36,
13,
19,
47,
24,
27,
29,
25,
26,
60,
25,
28,
29,
31,
27,
39,
38,
39,
38,
72,
73,
15,
16,
18,
15,
16,
17,
40,
41,
42,
43,
44,
21,
45,
46,
48,
49,
50,
20,
51,
52,
22,
53,
25,
54,
55,
23,
56,
24,
57,
58,
28,
32,
31,
34,
62,
33,
35,
36,
63,
38,
33,
64,
37,
37,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 1,
top 22,
bottom 19,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 24,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 6,
bottom 23,
below 58,
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
},
conformers {
{
x {
{ 146347, 10, -4 },
{ 125996, 10, -4 },
{ 14538, 10, -3 },
{ 2, 10, 0 },
{ 11974, 10, -3 },
{ 160764, 10, -4 },
{ 6769, 10, -3 },
{ 6769, 10, -3 },
{ 176656, 10, -4 },
{ 161702, 10, -4 },
{ 177882, 10, -4 },
{ 191324, 10, -4 },
{ 112669, 10, -4 },
{ 98526, 10, -4 },
{ 105598, 10, -4 },
{ 105598, 10, -4 },
{ 88526, 10, -4 },
{ 11974, 10, -3 },
{ 129399, 10, -4 },
{ 13647, 10, -3 },
{ 83526, 10, -4 },
{ 134906, 10, -4 },
{ 143816, 10, -4 },
{ 150887, 10, -4 },
{ 73526, 10, -4 },
{ 58228, 10, -4 },
{ 165269, 10, -4 },
{ 58228, 10, -4 },
{ 167787, 10, -4 },
{ 32247, 10, -4 },
{ 175143, 10, -4 },
{ 49568, 10, -4 },
{ 40908, 10, -4 },
{ 49568, 10, -4 },
{ 22588, 10, -4 },
{ 29659, 10, -4 },
{ 40908, 10, -4 },
{ 18145, 10, -3 },
{ 168008, 10, -4 },
{ 96154, 10, -4 },
{ 109982, 10, -4 },
{ 101214, 10, -4 },
{ 101214, 10, -4 },
{ 109982, 10, -4 },
{ 827, 10, -2 },
{ 89603, 10, -4 },
{ 118135, 10, -4 },
{ 124124, 10, -4 },
{ 124124, 10, -4 },
{ 115356, 10, -4 },
{ 134478, 10, -4 },
{ 126779, 10, -4 },
{ 138386, 10, -4 },
{ 89353, 10, -4 },
{ 8245, 10, -3 },
{ 12989, 10, -3 },
{ 1388, 10, -2 },
{ 152803, 10, -4 },
{ 125671, 10, -4 },
{ 69616, 10, -4 },
{ 140562, 10, -4 },
{ 166806, 10, -4 },
{ 31438, 10, -4 },
{ 49568, 10, -4 },
{ 49568, 10, -4 },
{ 166, 10, -2 },
{ 24193, 10, -4 },
{ 35648, 10, -4 },
{ 28055, 10, -4 },
{ 35538, 10, -4 },
{ 165796, 10, -4 },
{ 195234, 10, -4 },
{ 193536, 10, -4 }
},
y {
{ -935, 10, -4 },
{ -16917, 10, -4 },
{ -26794, 10, -4 },
{ 34786, 10, -4 },
{ 1983, 10, -4 },
{ -1141, 10, -3 },
{ 25762, 10, -4 },
{ 9667, 10, -4 },
{ -8865, 10, -4 },
{ -29613, 10, -4 },
{ -35792, 10, -4 },
{ -24869, 10, -4 },
{ 9054, 10, -4 },
{ 9054, 10, -4 },
{ 16125, 10, -4 },
{ 1983, 10, -4 },
{ 9054, 10, -4 },
{ 16125, 10, -4 },
{ 4571, 10, -4 },
{ -25, 10, -2 },
{ 17714, 10, -4 },
{ -12377, 10, -4 },
{ -16917, 10, -4 },
{ -9846, 10, -4 },
{ 17714, 10, -4 },
{ 22714, 10, -4 },
{ -20271, 10, -4 },
{ 12714, 10, -4 },
{ -4375, 10, -4 },
{ 27714, 10, -4 },
{ -1869, 10, -3 },
{ 27714, 10, -4 },
{ 22714, 10, -4 },
{ 7714, 10, -4 },
{ 25126, 10, -4 },
{ 37374, 10, -4 },
{ 12714, 10, -4 },
{ -2645, 10, -3 },
{ -37374, 10, -4 },
{ 3326, 10, -4 },
{ 20509, 10, -4 },
{ 20509, 10, -4 },
{ -2401, 10, -4 },
{ -2401, 10, -4 },
{ 6934, 10, -4 },
{ 2948, 10, -4 },
{ -4006, 10, -4 },
{ 11741, 10, -4 },
{ 20509, 10, -4 },
{ 20509, 10, -4 },
{ 8127, 10, -4 },
{ 1019, 10, -3 },
{ 3397, 10, -4 },
{ 19835, 10, -4 },
{ 2382, 10, -3 },
{ -8732, 10, -4 },
{ -20561, 10, -4 },
{ -15742, 10, -4 },
{ -23108, 10, -4 },
{ 31655, 10, -4 },
{ -30695, 10, -4 },
{ 1747, 10, -4 },
{ 21567, 10, -4 },
{ 33914, 10, -4 },
{ 1514, 10, -4 },
{ 23522, 10, -4 },
{ 19138, 10, -4 },
{ 38978, 10, -4 },
{ 43362, 10, -4 },
{ 9614, 10, -4 },
{ -43166, 10, -4 },
{ -2968, 10, -3 },
{ -19077, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
20,
22,
23,
24,
26,
26,
27,
28,
31,
32,
33,
34
},
aid2 {
27,
29,
25,
26,
25,
28,
29,
31,
27,
39,
38,
39,
19,
2,
3,
6,
28,
32,
31,
34,
38,
33,
37,
37
}
}
}
}
}
},
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 { 862, 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 10
},
{
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 8
},
{
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 '00000371F07BF800000000000000000000000000688162C480003C40
0000000000005801FE00001E00100800000D9CE19F0637F0BFCD9600A0032663640082802DB112
A009D9A03874988B78A2C0D9D19F64086FD003DBC827B0D0E30E88000040000000201000008000
000040000000000000'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 "(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-methyl-3-[2-[6-
(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]tetrahydrofur
an-3,4-diol"
},
{
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 "(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-methyl-3-[2-[6-
(3-oxetanyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-di
ol"
},
{
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 "(2R,3S,4R,5R)-2-(6-aminopurin-
9-yl)-5-[[[1-methyl-3-[2-[6-(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]cy
clobutyl]amino]methyl]oxolane-3,4-diol"
},
{
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 "(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-methyl-3-[2-[6-
(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-d
iol"
},
{
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 "(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-methyl-3-[2-[6-
(oxetan-3-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-d
iol"
},
{
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 "(2R,3S,4R,5R)-2-adenin-9-yl-5-[[[1-methyl-3-[2-[6-(oxetan-
3-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]tetrahydrofuran-3,4-d
iol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H34N8O4/c1-27(7-14(8-27)2-5-20-33-17-4-3-15(6-
18(17)34-20)16-10-38-11-16)32-9-19-22(36)23(37)26(39-19)35-13-31-21-24(28)29-1
2-30-25(21)35/h3-4,6,12-14,16,19,22-23,26,32,36-37H,2,5,7-11H2,1H3,(H,33,34)(H
2,28,29,30)/t14?,19-,22+,23+,26-,27?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XOGGDNORKLMNMU-NQHQGUGTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.27030160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34N8O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C4COC4)NCC5C(C(C(O5)N6C=N
C7=C(N=CN=C76)N)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 "CC1(CC(C1)CCC2=NC3=C(N2)C=C(C=C3)C4COC4)NC[C@@H]5[C@@H]([C
@@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)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 { 169, 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 "534.27030160"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}