PC-Compounds ::= {
{
id {
id cid 71296058
},
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
},
element {
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,
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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
10,
11,
12,
12,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
28,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
6,
7,
8,
9,
7,
10,
11,
13,
23,
24,
21,
41,
22,
42,
25,
47,
32,
52,
31,
53,
33,
55,
34,
23,
26,
27,
27,
28,
26,
30,
29,
30,
29,
45,
46,
22,
23,
35,
24,
36,
37,
25,
38,
39,
40,
28,
43,
29,
44,
32,
33,
48,
49,
50,
34,
51,
54
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 4,
top 23,
bottom 22,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 21,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 16,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 25,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 33,
bottom 32,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 14,
top 34,
bottom 31,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 111109, 10, -4 },
{ 106063, 10, -4 },
{ 129366, 10, -4 },
{ 97897, 10, -4 },
{ 13541, 10, -3 },
{ 153667, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 128337, 10, -4 },
{ 119209, 10, -4 },
{ 136438, 10, -4 },
{ 145566, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 133997, 10, -4 },
{ 122685, 10, -4 },
{ 114757, 10, -4 },
{ 130778, 10, -4 },
{ 102428, 10, -4 },
{ 135025, 10, -4 },
{ 146204, 10, -4 },
{ 140432, 10, -4 }
},
y {
{ 21223, 10, -4 },
{ 23004, 10, -4 },
{ 3579, 10, -4 },
{ 8622, 10, -4 },
{ 26201, 10, -4 },
{ 15359, 10, -4 },
{ 27087, 10, -4 },
{ 13123, 10, -4 },
{ 29323, 10, -4 },
{ 18921, 10, -4 },
{ 32132, 10, -4 },
{ 10754, 10, -4 },
{ 13875, 10, -4 },
{ 36512, 10, -4 },
{ 28346, 10, -4 },
{ -9, 10, -1 },
{ -25095, 10, -4 },
{ -7048, 10, -4 },
{ -22048, 10, -4 },
{ -37048, 10, -4 },
{ 8605, 10, -4 },
{ 16685, 10, -4 },
{ 505, 10, -4 },
{ 13578, 10, -4 },
{ 19442, 10, -4 },
{ -12048, 10, -4 },
{ -17048, 10, -4 },
{ -22048, 10, -4 },
{ -27048, 10, -4 },
{ -12048, 10, -4 },
{ 20701, 10, -4 },
{ 24784, 10, -4 },
{ 26565, 10, -4 },
{ 22482, 10, -4 },
{ 14134, 10, -4 },
{ 21062, 10, -4 },
{ -3887, 10, -4 },
{ 10754, 10, -4 },
{ 24576, 10, -4 },
{ 23757, 10, -4 },
{ 13997, 10, -4 },
{ 30801, 10, -4 },
{ -17048, 10, -4 },
{ -8948, 10, -4 },
{ -40148, 10, -4 },
{ -40148, 10, -4 },
{ 7463, 10, -4 },
{ 1817, 10, -3 },
{ 29918, 10, -4 },
{ 29099, 10, -4 },
{ 29097, 10, -4 },
{ 37154, 10, -4 },
{ 8223, 10, -4 },
{ 16315, 10, -4 },
{ 40148, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up
},
aid1 {
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
24,
26,
28,
31,
33
},
aid2 {
26,
27,
27,
28,
26,
30,
29,
30,
4,
5,
16,
25,
28,
29,
12,
14
}
}
}
}
}
},
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 { 812, 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 11
},
{
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
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A8410E71E48280802D1110
A001502168541083581640C8401E44080F2002D30020F230020000000000000000000000000000
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxo-butyl]
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxol
anyl]methoxy-hydroxyphosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxobutyl] 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,3S,4R,5R)-5-(6-aminopuri
n-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3R)-2,3-dihydroxy-4-oxobutyl] 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-
2-yl]methoxy-hydroxyphosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxobutyl] 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-butyl] 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,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofura
n-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R)-2,3-dihydroxy-4-keto-butyl]
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/C14H21N5O13P2/c15-12-9-13(17-4-16-12)19(5-18-9)14
-11(24)10(23)8(31-14)3-30-34(27,28)32-33(25,26)29-2-7(22)6(21)1-20/h1,4-8,10-1
1,14,21-24H,2-3H2,(H,25,26)(H,27,28)(H2,15,16,17)/t6-,7+,8+,10+,11+,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QSGIZOFQYYZQDD-QAOIKSKESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -58, 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 "529.06110974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H21N5O13P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.29"
},
{
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)OCC(C(
C=O)O)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)OC[C@H]([C@H](C=O)O)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 "529.06110974"
}
},
count {
heavy-atom 34,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}