PC-Compounds ::= {
{
id {
id cid 73026942
},
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
},
element {
p,
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,
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,
3,
3,
4,
4,
5,
6,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
5,
6,
7,
11,
17,
18,
15,
41,
16,
42,
19,
51,
18,
20,
21,
21,
22,
20,
28,
23,
44,
24,
28,
29,
30,
52,
24,
53,
54,
16,
17,
35,
18,
36,
19,
37,
38,
39,
40,
22,
43,
24,
25,
45,
46,
26,
47,
48,
27,
30,
29,
31,
49,
32,
50,
33,
55,
34,
56,
34,
57,
58
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 8,
bottom 16,
below 38,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 92852, 10, -4 },
{ 2, 10, 0 },
{ 131132, 10, -4 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 10198, 10, -3 },
{ 2866, 10, -3 },
{ 110081, 10, -4 },
{ 119209, 10, -4 },
{ 127822, 10, -4 },
{ 2, 10, 0 },
{ 135231, 10, -4 },
{ 121251, 10, -4 },
{ 129935, 10, -4 },
{ 144752, 10, -4 },
{ 139456, 10, -4 },
{ 146865, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 92215, 10, -4 },
{ 98504, 10, -4 },
{ 106433, 10, -4 },
{ 113557, 10, -4 },
{ 105628, 10, -4 },
{ 14631, 10, -4 },
{ 117086, 10, -4 },
{ 88084, 10, -4 },
{ 134204, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 125342, 10, -4 },
{ 149345, 10, -4 },
{ 140767, 10, -4 },
{ 152768, 10, -4 }
},
y {
{ 20008, 10, -4 },
{ 2363, 10, -4 },
{ 24986, 10, -4 },
{ 7407, 10, -4 },
{ 14144, 10, -4 },
{ 11907, 10, -4 },
{ 28108, 10, -4 },
{ -10216, 10, -4 },
{ -26311, 10, -4 },
{ -8263, 10, -4 },
{ 25871, 10, -4 },
{ -23263, 10, -4 },
{ 12758, 10, -4 },
{ -38263, 10, -4 },
{ 1547, 10, -3 },
{ 739, 10, -3 },
{ 12363, 10, -4 },
{ -711, 10, -4 },
{ 18227, 10, -4 },
{ -13263, 10, -4 },
{ -18263, 10, -4 },
{ -23263, 10, -4 },
{ 21788, 10, -4 },
{ -28263, 10, -4 },
{ 27652, 10, -4 },
{ 23569, 10, -4 },
{ 28532, 10, -4 },
{ -13263, 10, -4 },
{ 21815, 10, -4 },
{ 1384, 10, -3 },
{ 38306, 10, -4 },
{ 24872, 10, -4 },
{ 41363, 10, -4 },
{ 34646, 10, -4 },
{ 19846, 10, -4 },
{ 12919, 10, -4 },
{ 9539, 10, -4 },
{ -5102, 10, -4 },
{ 23361, 10, -4 },
{ 22541, 10, -4 },
{ 29586, 10, -4 },
{ 12782, 10, -4 },
{ -18263, 10, -4 },
{ 32038, 10, -4 },
{ 16654, 10, -4 },
{ 17474, 10, -4 },
{ 32786, 10, -4 },
{ 31967, 10, -4 },
{ -10163, 10, -4 },
{ 9247, 10, -4 },
{ 6248, 10, -4 },
{ 7373, 10, -4 },
{ -41363, 10, -4 },
{ -41363, 10, -4 },
{ 4247, 10, -3 },
{ 20708, 10, -4 },
{ 47423, 10, -4 },
{ 36542, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
12,
12,
13,
13,
15,
16,
17,
18,
20,
22,
26,
26,
27,
27,
29,
31,
32,
33
},
aid2 {
20,
21,
21,
22,
20,
28,
24,
28,
29,
30,
3,
4,
19,
8,
22,
24,
27,
30,
29,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 754, 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 11
},
{
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 6
},
{
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 '00000371E07BB802000000000000000000000000000162C480003C40
0000000000005801FE00001E00108820000C1CE19F063DF0FFCD9710A0433667648082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
040000000000000000'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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]
methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-N-
[2-(1H-indol-3-yl)ethyl]phosphonamidic 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic 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 "[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-
[2-(1H-indol-3-yl)ethyl]phosphonamidic 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 "[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methox
y-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic 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 "(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-
N-[2-(1H-indol-3-yl)ethyl]phosphonamidic 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/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)2
0-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7
,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QUYHGTZYKXLUHM-UHFFFAOYSA-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 "489.15256851"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N7O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCNP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=C
N=C54)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 "C1=CC=C2C(=C1)C(=CN2)CCNP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=C
N=C54)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 { 194, 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 "489.15256851"
}
},
count {
heavy-atom 34,
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
}
}
}