PC-Compounds ::= {
{
id {
id cid 70679353
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
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,
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,
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,
7,
7,
8,
8,
9,
11,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
6,
10,
11,
12,
9,
10,
13,
14,
22,
25,
23,
59,
24,
60,
28,
27,
62,
29,
65,
33,
79,
82,
22,
31,
32,
26,
30,
56,
31,
35,
61,
31,
34,
32,
40,
37,
40,
37,
77,
78,
23,
45,
24,
46,
25,
47,
28,
48,
27,
33,
49,
29,
50,
51,
52,
30,
53,
54,
55,
34,
57,
58,
37,
36,
63,
64,
38,
66,
67,
39,
68,
69,
41,
70,
71,
72,
42,
73,
74,
43,
75,
76,
44,
80,
81,
83,
84,
85
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 22,
above 3,
top 15,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 22,
bottom 24,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 23,
bottom 25,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 27,
bottom 33,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 29,
bottom 26,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 30,
bottom 27,
below 53,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 82225, 10, -4 },
{ 69373, 10, -4 },
{ 92258, 10, -4 },
{ 115718, 10, -4 },
{ 115756, 10, -4 },
{ 85298, 10, -4 },
{ 47707, 10, -4 },
{ 26067, 10, -4 },
{ 59595, 10, -4 },
{ 79151, 10, -4 },
{ 72709, 10, -4 },
{ 91741, 10, -4 },
{ 71469, 10, -4 },
{ 67277, 10, -4 },
{ 95015, 10, -4 },
{ 39301, 10, -4 },
{ 110851, 10, -4 },
{ 95015, 10, -4 },
{ 76893, 10, -4 },
{ 68233, 10, -4 },
{ 76893, 10, -4 },
{ 98122, 10, -4 },
{ 107638, 10, -4 },
{ 107655, 10, -4 },
{ 9815, 10, -3 },
{ 46744, 10, -4 },
{ 42692, 10, -4 },
{ 95076, 10, -4 },
{ 32745, 10, -4 },
{ 30649, 10, -4 },
{ 100851, 10, -4 },
{ 85553, 10, -4 },
{ 56522, 10, -4 },
{ 85553, 10, -4 },
{ 115851, 10, -4 },
{ 125851, 10, -4 },
{ 76893, 10, -4 },
{ 130851, 10, -4 },
{ 140851, 10, -4 },
{ 68233, 10, -4 },
{ 145851, 10, -4 },
{ 155851, 10, -4 },
{ 160851, 10, -4 },
{ 170851, 10, -4 },
{ 102498, 10, -4 },
{ 106657, 10, -4 },
{ 113175, 10, -4 },
{ 92028, 10, -4 },
{ 48338, 10, -4 },
{ 39324, 10, -4 },
{ 101217, 10, -4 },
{ 95303, 10, -4 },
{ 26754, 10, -4 },
{ 24756, 10, -4 },
{ 28118, 10, -4 },
{ 39938, 10, -4 },
{ 62663, 10, -4 },
{ 56749, 10, -4 },
{ 121386, 10, -4 },
{ 115118, 10, -4 },
{ 113951, 10, -4 },
{ 44616, 10, -4 },
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{ 116928, 10, -4 },
{ 2, 10, 0 },
{ 131678, 10, -4 },
{ 124775, 10, -4 },
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{ 131928, 10, -4 },
{ 146678, 10, -4 },
{ 139775, 10, -4 },
{ 62863, 10, -4 },
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{ 161678, 10, -4 },
{ 154775, 10, -4 },
{ 71524, 10, -4 },
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{ 71409, 10, -4 },
{ 155025, 10, -4 },
{ 161928, 10, -4 },
{ 77369, 10, -4 },
{ 170851, 10, -4 },
{ 177052, 10, -4 },
{ 170851, 10, -4 }
},
y {
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{ 32118, 10, -4 },
{ -8701, 10, -4 },
{ -1962, 10, -3 },
{ 2136, 10, -4 },
{ 10991, 10, -4 },
{ 6362, 10, -3 },
{ 61384, 10, -4 },
{ 34214, 10, -4 },
{ 30022, 10, -4 },
{ 17433, 10, -4 },
{ 2358, 10, -3 },
{ 41896, 10, -4 },
{ 22341, 10, -4 },
{ -26307, 10, -4 },
{ 39148, 10, -4 },
{ -34354, 10, -4 },
{ -42402, 10, -4 },
{ -24354, 10, -4 },
{ -39354, 10, -4 },
{ -54354, 10, -4 },
{ -16802, 10, -4 },
{ -13728, 10, -4 },
{ -3728, 10, -4 },
{ -621, 10, -4 },
{ 45826, 10, -4 },
{ 54969, 10, -4 },
{ 8895, 10, -4 },
{ 53941, 10, -4 },
{ 44163, 10, -4 },
{ -34354, 10, -4 },
{ -29354, 10, -4 },
{ 4373, 10, -3 },
{ -39354, 10, -4 },
{ -43014, 10, -4 },
{ -43014, 10, -4 },
{ -44354, 10, -4 },
{ -51675, 10, -4 },
{ -51675, 10, -4 },
{ -29354, 10, -4 },
{ -60335, 10, -4 },
{ -60335, 10, -4 },
{ -68995, 10, -4 },
{ -68995, 10, -4 },
{ -21193, 10, -4 },
{ -1985, 10, -3 },
{ -6552, 10, -4 },
{ 359, 10, -4 },
{ 39835, 10, -4 },
{ 60174, 10, -4 },
{ 9747, 10, -4 },
{ 1509, 10, -3 },
{ 52346, 10, -4 },
{ 46089, 10, -4 },
{ 38503, 10, -4 },
{ 32981, 10, -4 },
{ 44583, 10, -4 },
{ 49926, 10, -4 },
{ -17108, 10, -4 },
{ 8303, 10, -4 },
{ -28985, 10, -4 },
{ 68995, 10, -4 },
{ -45135, 10, -4 },
{ -4912, 10, -3 },
{ 60105, 10, -4 },
{ -40894, 10, -4 },
{ -36909, 10, -4 },
{ -53795, 10, -4 },
{ -5778, 10, -3 },
{ -49554, 10, -4 },
{ -45569, 10, -4 },
{ -26254, 10, -4 },
{ -62456, 10, -4 },
{ -66441, 10, -4 },
{ -58214, 10, -4 },
{ -54229, 10, -4 },
{ -57454, 10, -4 },
{ -57454, 10, -4 },
{ 1137, 10, -3 },
{ -71116, 10, -4 },
{ -75101, 10, -4 },
{ 43802, 10, -4 },
{ -75195, 10, -4 },
{ -68995, 10, -4 },
{ -62795, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
18,
19,
19,
20,
20,
22,
23,
24,
25,
26,
27,
29,
32,
34
},
aid2 {
31,
32,
31,
34,
32,
40,
37,
40,
15,
4,
5,
28,
33,
7,
8,
34,
37
}
}
}
}
}
},
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 { 101, 10, 1 }
},
{
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 18
},
{
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 9
},
{
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 17
},
{
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 '00000371F07BBC03000000000000000000000000000162C480002C00
0000000000005801F800001E0010082000083CE1970607F0BFCC1710A0410661648080802D1110
A00150A028541083580240C8401E44080F1002D30021F0B0820000000000000000000000000000
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-amino-8-(octylamino)purin-9-yl]-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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-amino-8-(octylamino)-9-purinyl]-3,4-d
ihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidinyl]methyl 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-amino-8-(
octylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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-amino-8-(octylamino)purin-9-yl]-3,4-d
ihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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-azanyl-8-(octylamino)purin-9-yl]-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl 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-[6-amino-8-(octylamino)purin-9-yl]-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)
27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-
13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)
(H,37,38)(H2,24,27,28)/t13-,14+,15-,17-,18-,19-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HQJQCBXMIIQUTE-WBZRXDBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -45, 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 "669.22884376"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H41N7O12P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "669.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCNC1=NC2=C(N=CN=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
CC4C(C(CN4)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 "CCCCCCCCNC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
P(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CN4)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 { 286, 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 "669.22884376"
}
},
count {
heavy-atom 44,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}