PC-Compounds ::= {
{
id {
id cid 123953
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h
},
charge {
{
aid 23,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
13,
14,
16,
17,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
39,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
47
},
aid2 {
6,
13,
14,
15,
8,
12,
16,
18,
11,
12,
17,
19,
30,
31,
34,
35,
28,
29,
61,
36,
32,
63,
33,
64,
37,
69,
70,
72,
75,
48,
76,
48,
30,
38,
39,
35,
41,
42,
39,
40,
38,
47,
44,
47,
44,
73,
74,
29,
30,
49,
31,
50,
51,
36,
52,
33,
34,
53,
35,
54,
37,
55,
56,
57,
58,
59,
60,
40,
62,
44,
43,
65,
45,
66,
46,
48,
46,
67,
68,
71
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 6,
top 30,
bottom 29,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 28,
bottom 31,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 22,
bottom 28,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 36,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 33,
bottom 34,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 35,
bottom 32,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 32,
bottom 37,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 5,
top 23,
bottom 33,
below 56,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 34033, 10, -4 },
{ 89744, 10, -4 },
{ 106973, 10, -4 },
{ 64398, 10, -4 },
{ 135392, 10, -4 },
{ 39018, 10, -4 },
{ 51836, 10, -4 },
{ 81644, 10, -4 },
{ 143061, 10, -4 },
{ 159204, 10, -4 },
{ 116101, 10, -4 },
{ 97844, 10, -4 },
{ 29048, 10, -4 },
{ 25364, 10, -4 },
{ 42702, 10, -4 },
{ 95608, 10, -4 },
{ 111056, 10, -4 },
{ 8388, 10, -3 },
{ 10289, 10, -3 },
{ 15026, 10, -3 },
{ 135275, 10, -4 },
{ 51775, 10, -4 },
{ 15032, 10, -3 },
{ 51775, 10, -4 },
{ 33653, 10, -4 },
{ 24992, 10, -4 },
{ 33653, 10, -4 },
{ 49018, 10, -4 },
{ 5491, 10, -3 },
{ 54882, 10, -4 },
{ 64415, 10, -4 },
{ 141999, 10, -4 },
{ 149419, 10, -4 },
{ 13333, 10, -3 },
{ 145335, 10, -4 },
{ 72515, 10, -4 },
{ 124201, 10, -4 },
{ 42313, 10, -4 },
{ 57611, 10, -4 },
{ 42313, 10, -4 },
{ 145305, 10, -4 },
{ 16032, 10, -3 },
{ 15029, 10, -3 },
{ 33653, 10, -4 },
{ 165305, 10, -4 },
{ 16029, 10, -3 },
{ 24992, 10, -4 },
{ 145275, 10, -4 },
{ 46194, 10, -4 },
{ 48788, 10, -4 },
{ 59258, 10, -4 },
{ 69934, 10, -4 },
{ 147791, 10, -4 },
{ 153312, 10, -4 },
{ 128505, 10, -4 },
{ 14195, 10, -3 },
{ 75991, 10, -4 },
{ 68063, 10, -4 },
{ 127677, 10, -4 },
{ 119749, 10, -4 },
{ 55993, 10, -4 },
{ 63811, 10, -4 },
{ 14873, 10, -3 },
{ 16113, 10, -3 },
{ 139105, 10, -4 },
{ 16343, 10, -3 },
{ 171505, 10, -4 },
{ 163381, 10, -4 },
{ 22848, 10, -4 },
{ 2, 10, 0 },
{ 19623, 10, -4 },
{ 93076, 10, -4 },
{ 28283, 10, -4 },
{ 39022, 10, -4 },
{ 10742, 10, -3 },
{ 147151, 10, -4 }
},
y {
{ 18294, 10, -4 },
{ 22226, 10, -4 },
{ 24007, 10, -4 },
{ 4582, 10, -4 },
{ 11919, 10, -4 },
{ 9626, 10, -4 },
{ 27204, 10, -4 },
{ 16362, 10, -4 },
{ 36633, 10, -4 },
{ 22047, 10, -4 },
{ 19924, 10, -4 },
{ 2809, 10, -3 },
{ 26963, 10, -4 },
{ 13309, 10, -4 },
{ 23279, 10, -4 },
{ 14126, 10, -4 },
{ 33135, 10, -4 },
{ 30326, 10, -4 },
{ 14878, 10, -4 },
{ -32453, 10, -4 },
{ -23767, 10, -4 },
{ -7997, 10, -4 },
{ 2188, 10, -4 },
{ -24092, 10, -4 },
{ -6045, 10, -4 },
{ -21045, 10, -4 },
{ -36045, 10, -4 },
{ 9608, 10, -4 },
{ 17688, 10, -4 },
{ 1508, 10, -4 },
{ 14582, 10, -4 },
{ 26689, 10, -4 },
{ 19985, 10, -4 },
{ 21704, 10, -4 },
{ 10857, 10, -4 },
{ 20445, 10, -4 },
{ 25787, 10, -4 },
{ -11045, 10, -4 },
{ -16045, 10, -4 },
{ -21045, 10, -4 },
{ -6464, 10, -4 },
{ 2171, 10, -4 },
{ -15133, 10, -4 },
{ -26045, 10, -4 },
{ -6498, 10, -4 },
{ -1515, 10, -3 },
{ -11045, 10, -4 },
{ -23784, 10, -4 },
{ 4089, 10, -4 },
{ 18669, 10, -4 },
{ -2884, 10, -4 },
{ 11757, 10, -4 },
{ 28901, 10, -4 },
{ 1516, 10, -3 },
{ 17811, 10, -4 },
{ 5663, 10, -4 },
{ 2558, 10, -3 },
{ 2476, 10, -3 },
{ 30922, 10, -4 },
{ 30102, 10, -4 },
{ 31804, 10, -4 },
{ -16045, 10, -4 },
{ 39145, 10, -4 },
{ 2794, 10, -3 },
{ -6453, 10, -4 },
{ 7535, 10, -4 },
{ -6509, 10, -4 },
{ -20525, 10, -4 },
{ 26974, 10, -4 },
{ 16419, 10, -4 },
{ -7945, 10, -4 },
{ 8466, 10, -4 },
{ -39145, 10, -4 },
{ -39145, 10, -4 },
{ 38157, 10, -4 },
{ -37817, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
29,
30,
31,
32,
33,
34,
35,
38,
40,
41,
42,
43,
45
},
aid2 {
38,
39,
41,
42,
39,
40,
38,
47,
44,
47,
6,
7,
22,
36,
9,
10,
37,
23,
40,
44,
43,
45,
46,
46
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 13, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 22
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
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 "2021.10.14"
},
value binary '00000371E07BBE030000000000000000000000000001624480002C58
0000000000005801FE00001E00100820000C1CE19F063DF8BF4C1710A84336F76C8082802D3512
A009D821387CD88B7EFAC0DDD19E75886FC003DBD9E6F831020C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)
-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-
hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium
-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)
-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphos
phoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3-pyridin-1-iumcarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R<
/I>,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphono
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-
dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)
-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphos
phoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)
-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidany
l-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxyli
c acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydro
xy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-
phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carbo
xylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)
20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15
(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,
(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QOTXBMGJKFVZRD-HISDBWNOSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "745.06729406"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28N6O18P3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "745.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(
=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 "2021.10.14"
},
value fval { 359, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "745.06729406"
}
},
count {
heavy-atom 48,
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
}
}
}