PC-Compounds ::= {
{
id {
id cid 44357271
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
35,
36,
36,
36,
37,
37,
37,
39,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43
},
aid2 {
6,
10,
11,
12,
9,
10,
13,
14,
23,
26,
24,
58,
25,
59,
29,
28,
61,
30,
62,
33,
76,
77,
23,
32,
34,
27,
31,
55,
32,
36,
60,
32,
35,
34,
40,
38,
40,
38,
74,
75,
43,
80,
81,
24,
44,
25,
45,
26,
46,
29,
47,
28,
33,
48,
30,
49,
50,
51,
31,
52,
53,
54,
56,
57,
35,
38,
37,
63,
64,
39,
65,
66,
41,
67,
68,
69,
42,
70,
71,
43,
72,
73,
78,
79
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 3,
top 15,
bottom 24,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 23,
bottom 25,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 26,
bottom 24,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 25,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 16,
top 28,
bottom 33,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 27,
bottom 30,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 28,
bottom 31,
below 52,
parity any,
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
},
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 },
{ 160851, 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 },
{ 56522, 10, -4 },
{ 85553, 10, -4 },
{ 85553, 10, -4 },
{ 115851, 10, -4 },
{ 125851, 10, -4 },
{ 76893, 10, -4 },
{ 130851, 10, -4 },
{ 68233, 10, -4 },
{ 140851, 10, -4 },
{ 145851, 10, -4 },
{ 155851, 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 },
{ 2, 10, 0 },
{ 110025, 10, -4 },
{ 116928, 10, -4 },
{ 131678, 10, -4 },
{ 124775, 10, -4 },
{ 125025, 10, -4 },
{ 131928, 10, -4 },
{ 62863, 10, -4 },
{ 146678, 10, -4 },
{ 139775, 10, -4 },
{ 140025, 10, -4 },
{ 146928, 10, -4 },
{ 71524, 10, -4 },
{ 82262, 10, -4 },
{ 71409, 10, -4 },
{ 77369, 10, -4 },
{ 161678, 10, -4 },
{ 154775, 10, -4 },
{ 167051, 10, -4 },
{ 157751, 10, -4 }
},
y {
{ 23191, 10, -4 },
{ 34803, 10, -4 },
{ -6017, 10, -4 },
{ -16935, 10, -4 },
{ 4821, 10, -4 },
{ 13675, 10, -4 },
{ 66305, 10, -4 },
{ 64069, 10, -4 },
{ 36899, 10, -4 },
{ 32707, 10, -4 },
{ 20118, 10, -4 },
{ 26265, 10, -4 },
{ 44581, 10, -4 },
{ 25025, 10, -4 },
{ -23622, 10, -4 },
{ 41833, 10, -4 },
{ -3167, 10, -3 },
{ -39717, 10, -4 },
{ -2167, 10, -3 },
{ -3667, 10, -3 },
{ -5167, 10, -3 },
{ -6631, 10, -3 },
{ -14117, 10, -4 },
{ -11043, 10, -4 },
{ -1043, 10, -4 },
{ 2063, 10, -4 },
{ 48511, 10, -4 },
{ 57654, 10, -4 },
{ 11579, 10, -4 },
{ 56626, 10, -4 },
{ 46848, 10, -4 },
{ -3167, 10, -3 },
{ 46415, 10, -4 },
{ -2667, 10, -3 },
{ -3667, 10, -3 },
{ -4033, 10, -3 },
{ -4033, 10, -3 },
{ -4167, 10, -3 },
{ -4899, 10, -3 },
{ -2667, 10, -3 },
{ -4899, 10, -3 },
{ -5765, 10, -3 },
{ -5765, 10, -3 },
{ -18509, 10, -4 },
{ -17165, 10, -4 },
{ -3868, 10, -4 },
{ 3044, 10, -4 },
{ 4252, 10, -3 },
{ 62859, 10, -4 },
{ 12432, 10, -4 },
{ 17775, 10, -4 },
{ 55031, 10, -4 },
{ 48774, 10, -4 },
{ 41188, 10, -4 },
{ 35666, 10, -4 },
{ 47267, 10, -4 },
{ 52611, 10, -4 },
{ -14423, 10, -4 },
{ 10988, 10, -4 },
{ -263, 10, -2 },
{ 7168, 10, -3 },
{ 6279, 10, -3 },
{ -4245, 10, -3 },
{ -46436, 10, -4 },
{ -38209, 10, -4 },
{ -34224, 10, -4 },
{ -5111, 10, -3 },
{ -55096, 10, -4 },
{ -2357, 10, -3 },
{ -4687, 10, -3 },
{ -42884, 10, -4 },
{ -59771, 10, -4 },
{ -63756, 10, -4 },
{ -5477, 10, -3 },
{ -5477, 10, -3 },
{ 14055, 10, -4 },
{ 46487, 10, -4 },
{ -5553, 10, -3 },
{ -51544, 10, -4 },
{ -6631, 10, -3 },
{ -7168, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
18,
19,
19,
20,
20,
23,
24,
25,
26,
27,
28,
30,
34,
35
},
aid2 {
32,
34,
32,
35,
34,
40,
38,
40,
15,
4,
5,
29,
33,
7,
8,
35,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 994, 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 19
},
{
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 10
},
{
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 16
},
{
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 '00000371F07BFC03000000000000000000000000000162C480002C00
0000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110
A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000
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,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3
,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-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,3R,5R)-5-[6-amino-8-(6-aminohexylamino)-9-purinyl]-3
,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]
[(2R,3S)-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,3R,5R)-5-[6-amino-8-(6-aminohex
ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-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,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3
,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
[(2R,3S)-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,3R,5R)-5-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]
-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
[(2R,3S)-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,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3
,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]
[(2R,3S)-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/C21H38N8O12P2/c22-5-3-1-2-4-6-24-21-28-14-18(23)2
6-10-27-19(14)29(21)20-17(33)16(32)13(40-20)9-39-43(36,37)41-42(34,35)38-8-11-
15(31)12(30)7-25-11/h10-13,15-17,20,25,30-33H,1-9,22H2,(H,24,28)(H,34,35)(H,36
,37)(H2,23,26,27)/t11-,12?,13-,15+,16+,17?,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DTGREIQKRPEURA-CKBVMLSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -97, 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 "656.20844267"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H38N8O12P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(N1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C4=NC=NC(=C4N
=C3NCCCCCCN)N)O)O)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 "C1C([C@H]([C@H](N1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C
@@H](O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)O)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 { 312, 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 "656.20844267"
}
},
count {
heavy-atom 43,
atom-chiral 7,
atom-chiral-def 5,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}