PC-Compounds ::= {
{
id {
id cid 165230
},
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
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
12,
14,
15,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
31
},
aid2 {
5,
8,
9,
10,
7,
11,
12,
13,
11,
14,
15,
16,
24,
25,
22,
23,
38,
26,
41,
42,
45,
46,
47,
24,
27,
28,
28,
29,
27,
31,
30,
31,
30,
43,
44,
23,
24,
32,
25,
33,
34,
26,
35,
36,
37,
29,
39,
30,
40
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single
}
},
stereo {
tetrahedral {
center 22,
above 5,
top 24,
bottom 23,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 17,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 23,
bottom 26,
below 35,
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
},
conformers {
{
x {
{ 34033, 10, -4 },
{ 89744, 10, -4 },
{ 106973, 10, -4 },
{ 64398, 10, -4 },
{ 39018, 10, -4 },
{ 51836, 10, -4 },
{ 81644, 10, -4 },
{ 29048, 10, -4 },
{ 25364, 10, -4 },
{ 42702, 10, -4 },
{ 97844, 10, -4 },
{ 95608, 10, -4 },
{ 8388, 10, -3 },
{ 116101, 10, -4 },
{ 111056, 10, -4 },
{ 10289, 10, -3 },
{ 51775, 10, -4 },
{ 51775, 10, -4 },
{ 33653, 10, -4 },
{ 24992, 10, -4 },
{ 33653, 10, -4 },
{ 49018, 10, -4 },
{ 5491, 10, -3 },
{ 54882, 10, -4 },
{ 64415, 10, -4 },
{ 72515, 10, -4 },
{ 42313, 10, -4 },
{ 57611, 10, -4 },
{ 42313, 10, -4 },
{ 33653, 10, -4 },
{ 24992, 10, -4 },
{ 46194, 10, -4 },
{ 48788, 10, -4 },
{ 59258, 10, -4 },
{ 69934, 10, -4 },
{ 75991, 10, -4 },
{ 68063, 10, -4 },
{ 55993, 10, -4 },
{ 63811, 10, -4 },
{ 19623, 10, -4 },
{ 22848, 10, -4 },
{ 2, 10, 0 },
{ 28283, 10, -4 },
{ 39022, 10, -4 },
{ 93076, 10, -4 },
{ 121123, 10, -4 },
{ 10742, 10, -3 }
},
y {
{ 18788, 10, -4 },
{ 2272, 10, -3 },
{ 245, 10, -2 },
{ 5075, 10, -4 },
{ 10119, 10, -4 },
{ 27698, 10, -4 },
{ 16856, 10, -4 },
{ 27457, 10, -4 },
{ 13803, 10, -4 },
{ 23773, 10, -4 },
{ 28584, 10, -4 },
{ 14619, 10, -4 },
{ 3082, 10, -3 },
{ 20417, 10, -4 },
{ 33629, 10, -4 },
{ 15372, 10, -4 },
{ -7504, 10, -4 },
{ -23598, 10, -4 },
{ -5551, 10, -4 },
{ -20551, 10, -4 },
{ -35551, 10, -4 },
{ 10102, 10, -4 },
{ 18182, 10, -4 },
{ 2002, 10, -4 },
{ 15075, 10, -4 },
{ 20939, 10, -4 },
{ -10551, 10, -4 },
{ -15551, 10, -4 },
{ -20551, 10, -4 },
{ -25551, 10, -4 },
{ -10551, 10, -4 },
{ 4582, 10, -4 },
{ 19162, 10, -4 },
{ -239, 10, -3 },
{ 12251, 10, -4 },
{ 26073, 10, -4 },
{ 25254, 10, -4 },
{ 32298, 10, -4 },
{ -15551, 10, -4 },
{ -7451, 10, -4 },
{ 27468, 10, -4 },
{ 16912, 10, -4 },
{ -38651, 10, -4 },
{ -38651, 10, -4 },
{ 896, 10, -3 },
{ 24053, 10, -4 },
{ 38651, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
24,
25,
27,
29
},
aid2 {
27,
28,
28,
29,
27,
31,
30,
31,
5,
6,
17,
26,
29,
30
}
}
}
}
}
},
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 { 794, 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 17
},
{
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 7
},
{
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 '00000371E073BC030000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
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 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphono
oxy-tetrahydrofuran-2-yl]methyl phosphono 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 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphono
oxy-2-oxolanyl]methyl phosphono 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 "[(2R,3R,4R,5R)-5-(6-aminopurin
-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono 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 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphono
oxyoxolan-2-yl]methyl phosphono 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 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphon
ooxy-oxolan-2-yl]methyl phosphono 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 "[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetr
ahydrofuran-2-yl]methyl phosphono 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/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(
27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(
H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YPTPYQSAVGGMFN-KQYNXXCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -57, 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 "506.99574658"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H16N5O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP
(=O)(O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)OP(=O)(O)O)O)OP(=O)(O)O)N"
},
{
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 { 279, 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 "506.99574658"
}
},
count {
heavy-atom 31,
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
}
}
}