PC-Compounds ::= {
{
id {
id cid 70679354
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
4,
5,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
3,
6,
7,
8,
16,
18,
18,
15,
38,
17,
39,
23,
47,
16,
19,
20,
20,
21,
19,
28,
22,
28,
27,
29,
48,
22,
50,
51,
16,
17,
34,
35,
18,
36,
37,
21,
40,
22,
24,
43,
44,
25,
41,
42,
26,
29,
27,
30,
31,
45,
46,
32,
49,
33,
52,
33,
53,
54
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 16,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 9,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 18,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 3,
bottom 17,
below 37,
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
},
conformers {
{
x {
{ 76651, 10, -4 },
{ 59405, 10, -4 },
{ 67523, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 8578, 10, -3 },
{ 80734, 10, -4 },
{ 72568, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 120569, 10, -4 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 49917, 10, -4 },
{ 59422, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 9388, 10, -3 },
{ 103008, 10, -4 },
{ 111109, 10, -4 },
{ 120555, 10, -4 },
{ 126433, 10, -4 },
{ 2, 10, 0 },
{ 111117, 10, -4 },
{ 124622, 10, -4 },
{ 136378, 10, -4 },
{ 134568, 10, -4 },
{ 140445, 10, -4 },
{ 41201, 10, -4 },
{ 54266, 10, -4 },
{ 54309, 10, -4 },
{ 58463, 10, -4 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 99532, 10, -4 },
{ 107461, 10, -4 },
{ 97356, 10, -4 },
{ 89428, 10, -4 },
{ 14631, 10, -4 },
{ 106101, 10, -4 },
{ 77099, 10, -4 },
{ 122475, 10, -4 },
{ 120978, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 140022, 10, -4 },
{ 137089, 10, -4 },
{ 146611, 10, -4 }
},
y {
{ 16512, 10, -4 },
{ 4732, 10, -4 },
{ 20596, 10, -4 },
{ 9776, 10, -4 },
{ 27354, 10, -4 },
{ 12429, 10, -4 },
{ 25641, 10, -4 },
{ 7384, 10, -4 },
{ -7847, 10, -4 },
{ -23942, 10, -4 },
{ -5894, 10, -4 },
{ -20894, 10, -4 },
{ 33095, 10, -4 },
{ -35894, 10, -4 },
{ 9758, 10, -4 },
{ 1658, 10, -4 },
{ 17838, 10, -4 },
{ 14732, 10, -4 },
{ -10894, 10, -4 },
{ -15894, 10, -4 },
{ -20894, 10, -4 },
{ -25894, 10, -4 },
{ 18293, 10, -4 },
{ 1421, 10, -3 },
{ 20074, 10, -4 },
{ 16977, 10, -4 },
{ 25067, 10, -4 },
{ -10894, 10, -4 },
{ 30015, 10, -4 },
{ 7842, 10, -4 },
{ 24022, 10, -4 },
{ 6797, 10, -4 },
{ 14887, 10, -4 },
{ 4239, 10, -4 },
{ -2734, 10, -4 },
{ 22215, 10, -4 },
{ 20857, 10, -4 },
{ 1515, 10, -3 },
{ 31955, 10, -4 },
{ -15894, 10, -4 },
{ 9076, 10, -4 },
{ 9895, 10, -4 },
{ 23427, 10, -4 },
{ 22608, 10, -4 },
{ -7794, 10, -4 },
{ 33659, 10, -4 },
{ 30663, 10, -4 },
{ 38994, 10, -4 },
{ 2826, 10, -4 },
{ -38994, 10, -4 },
{ -38994, 10, -4 },
{ 29038, 10, -4 },
{ 1133, 10, -4 },
{ 14239, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
19,
21,
25,
25,
26,
26,
27,
30,
31,
32
},
aid2 {
19,
20,
20,
21,
19,
28,
22,
28,
27,
29,
4,
9,
5,
3,
21,
22,
26,
29,
27,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 739, 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 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 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 '00000371E07BB802000000000000000000000000000162C480003C40
0000000000005801FE00001E00100820000C1CF19F073DF8FFCD9710A0433667648082802D3112
A009D9A03874989B78E2C0D9D19E64086FD003DFC827F0D0E30E80000000000200000000000000
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 "[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola
nyl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate"
},
{
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,3R,4R,5R)-5-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen
phosphate"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate"
},
{
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate"
},
{
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,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18
-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,
14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OLRAQXYDQRFQTA-RGCFKVTRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "476.12093403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N6O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.4"
},
{
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)CCOP(=O)(O)OC3C(C(C(O3)N4C=NC5=C(N=CN
=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)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H]
(O3)N4C=NC5=C(N=CN=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 { 191, 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 "476.12093403"
}
},
count {
heavy-atom 33,
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
}
}
}