PC-Compounds ::= {
{
id {
id cid 70698365
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 11,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
40,
43,
44
},
aid2 {
5,
7,
11,
13,
6,
8,
12,
14,
27,
31,
28,
32,
25,
26,
33,
34,
29,
57,
30,
58,
31,
35,
37,
32,
36,
38,
37,
39,
38,
40,
35,
43,
36,
44,
41,
43,
42,
44,
41,
63,
64,
42,
65,
66,
27,
29,
45,
28,
30,
46,
34,
47,
33,
48,
31,
49,
32,
50,
51,
52,
53,
54,
55,
56,
39,
40,
59,
60,
41,
42,
61,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
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,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 5,
top 29,
bottom 27,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 30,
bottom 28,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 25,
bottom 34,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 33,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 31,
bottom 25,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 32,
bottom 26,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 15,
bottom 29,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 16,
bottom 30,
below 52,
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
},
conformers {
{
x {
{ 95917, 10, -4 },
{ 67257, 10, -4 },
{ 93009, 10, -4 },
{ 65586, 10, -4 },
{ 99577, 10, -4 },
{ 72257, 10, -4 },
{ 87257, 10, -4 },
{ 72257, 10, -4 },
{ 116733, 10, -4 },
{ 50096, 10, -4 },
{ 105877, 10, -4 },
{ 60186, 10, -4 },
{ 100127, 10, -4 },
{ 57598, 10, -4 },
{ 107896, 10, -4 },
{ 47848, 10, -4 },
{ 111215, 10, -4 },
{ 32099, 10, -4 },
{ 125227, 10, -4 },
{ 53496, 10, -4 },
{ 136794, 10, -4 },
{ 40604, 10, -4 },
{ 131413, 10, -4 },
{ 24141, 10, -4 },
{ 99577, 10, -4 },
{ 67257, 10, -4 },
{ 90917, 10, -4 },
{ 72257, 10, -4 },
{ 106948, 10, -4 },
{ 57539, 10, -4 },
{ 102896, 10, -4 },
{ 56508, 10, -4 },
{ 82257, 10, -4 },
{ 82257, 10, -4 },
{ 117784, 10, -4 },
{ 46817, 10, -4 },
{ 103845, 10, -4 },
{ 3877, 10, -3 },
{ 119846, 10, -4 },
{ 37032, 10, -4 },
{ 129351, 10, -4 },
{ 33926, 10, -4 },
{ 134732, 10, -4 },
{ 50389, 10, -4 },
{ 107347, 10, -4 },
{ 62252, 10, -4 },
{ 84047, 10, -4 },
{ 75704, 10, -4 },
{ 110843, 10, -4 },
{ 51753, 10, -4 },
{ 109088, 10, -4 },
{ 5683, 10, -3 },
{ 8118, 10, -3 },
{ 88083, 10, -4 },
{ 80136, 10, -4 },
{ 80652, 10, -4 },
{ 118659, 10, -4 },
{ 44202, 10, -4 },
{ 97779, 10, -4 },
{ 37492, 10, -4 },
{ 139347, 10, -4 },
{ 5453, 10, -3 },
{ 137306, 10, -4 },
{ 126799, 10, -4 },
{ 22214, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -10924, 10, -4 },
{ 1396, 10, -4 },
{ 24775, 10, -4 },
{ -31955, 10, -4 },
{ 57, 10, -4 },
{ -7264, 10, -4 },
{ -15924, 10, -4 },
{ 10057, 10, -4 },
{ 14665, 10, -4 },
{ -11338, 10, -4 },
{ -11814, 10, -4 },
{ 8467, 10, -4 },
{ -19995, 10, -4 },
{ -1192, 10, -4 },
{ 34466, 10, -4 },
{ -32903, 10, -4 },
{ 50214, 10, -4 },
{ -36222, 10, -4 },
{ 28818, 10, -4 },
{ -50234, 10, -4 },
{ 41709, 10, -4 },
{ -61801, 10, -4 },
{ 58173, 10, -4 },
{ -5642, 10, -3 },
{ 10057, 10, -4 },
{ -15924, 10, -4 },
{ 15057, 10, -4 },
{ -24584, 10, -4 },
{ 16727, 10, -4 },
{ -18016, 10, -4 },
{ 25805, 10, -4 },
{ -27903, 10, -4 },
{ -24584, 10, -4 },
{ 10057, 10, -4 },
{ 35496, 10, -4 },
{ -42791, 10, -4 },
{ 43543, 10, -4 },
{ -28852, 10, -4 },
{ 45281, 10, -4 },
{ -44853, 10, -4 },
{ 48388, 10, -4 },
{ -54358, 10, -4 },
{ 31924, 10, -4 },
{ -59739, 10, -4 },
{ 6609, 10, -4 },
{ -9054, 10, -4 },
{ 20062, 10, -4 },
{ -32354, 10, -4 },
{ 21551, 10, -4 },
{ -20246, 10, -4 },
{ 25484, 10, -4 },
{ -34095, 10, -4 },
{ -3069, 10, -3 },
{ -26705, 10, -4 },
{ 423, 10, -3 },
{ 16045, 10, -4 },
{ 8772, 10, -4 },
{ -13264, 10, -4 },
{ 44822, 10, -4 },
{ -22786, 10, -4 },
{ 27784, 10, -4 },
{ -64354, 10, -4 },
{ 60099, 10, -4 },
{ 62314, 10, -4 },
{ -62314, 10, -4 },
{ -51806, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
25,
26,
27,
28,
29,
30,
31,
32,
35,
36,
39,
40
},
aid2 {
35,
37,
36,
38,
37,
39,
38,
40,
35,
43,
36,
44,
41,
43,
42,
44,
45,
46,
47,
48,
9,
10,
15,
16,
39,
40,
41,
42
}
}
}
}
}
},
charge -2,
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 20
},
{
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 2
},
{
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 '00000371E07BFC03000000000000000000000000000162C489002C58
0000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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 "(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-
3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatri
cyclo[13.3.0.06,10]octadecane-9,18-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 "(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-
3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatri
cyclo[13.3.0.06,10]octadecane-9,18-diol"
},
{
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 "(1S,6R,8R,9R,10S,15R
,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-diox
o-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosph
atricyclo[13.3.0.06,10]octadecane-9,18-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 "(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-
3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatri
cyclo[13.3.0.06,10]octadecane-9,18-diol"
},
{
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 "(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-
3,12-bis(oxidanidyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,1
2lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol"
},
{
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 "(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-diadenin-9-yl-3,12-dike
to-3,12-dioxido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13
.3.0.06,10]octadecane-9,18-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)1
9-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30
-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,3
6)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PDXMFTWFFKBFIN-XPWFQUROSA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -53, 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 "656.08939017"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N10O12P2-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OCC5C(C(C(O5)N6
C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[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 "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=
O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[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 { 315, 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 "656.08939017"
}
},
count {
heavy-atom 44,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}