PC-Compounds ::= {
{
id {
id cid 70157990
},
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
},
element {
p,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
30,
30,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39
},
aid2 {
6,
7,
8,
12,
18,
21,
19,
49,
20,
50,
25,
53,
59,
60,
29,
18,
22,
23,
12,
22,
24,
26,
23,
31,
28,
31,
28,
55,
56,
29,
37,
58,
33,
34,
61,
19,
40,
20,
41,
21,
42,
25,
43,
44,
45,
24,
28,
46,
47,
27,
29,
48,
30,
51,
52,
32,
33,
54,
34,
35,
57,
36,
38,
62,
39,
63,
64,
65,
66,
39,
67,
68
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 10,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 18,
bottom 20,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 21,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 27,
bottom 29,
below 48,
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
},
conformers {
{
x {
{ 45751, 10, -4 },
{ 61945, 10, -4 },
{ 36565, 10, -4 },
{ 49383, 10, -4 },
{ 79191, 10, -4 },
{ 39072, 10, -4 },
{ 53194, 10, -4 },
{ 38308, 10, -4 },
{ 65786, 10, -4 },
{ 49322, 10, -4 },
{ 49322, 10, -4 },
{ 52429, 10, -4 },
{ 312, 10, -2 },
{ 2254, 10, -3 },
{ 262, 10, -2 },
{ 78398, 10, -4 },
{ 8749, 10, -3 },
{ 52429, 10, -4 },
{ 46565, 10, -4 },
{ 52457, 10, -4 },
{ 61962, 10, -4 },
{ 55158, 10, -4 },
{ 3986, 10, -3 },
{ 3986, 10, -3 },
{ 70063, 10, -4 },
{ 62214, 10, -4 },
{ 65321, 10, -4 },
{ 312, 10, -2 },
{ 68893, 10, -4 },
{ 72764, 10, -4 },
{ 2254, 10, -3 },
{ 71733, 10, -4 },
{ 82482, 10, -4 },
{ 80883, 10, -4 },
{ 63664, 10, -4 },
{ 81962, 10, -4 },
{ 8046, 10, -3 },
{ 64743, 10, -4 },
{ 73893, 10, -4 },
{ 46304, 10, -4 },
{ 43741, 10, -4 },
{ 46335, 10, -4 },
{ 67482, 10, -4 },
{ 59767, 10, -4 },
{ 59767, 10, -4 },
{ 6561, 10, -3 },
{ 73538, 10, -4 },
{ 58073, 10, -4 },
{ 33474, 10, -4 },
{ 5354, 10, -3 },
{ 63008, 10, -4 },
{ 70515, 10, -4 },
{ 84213, 10, -4 },
{ 1717, 10, -3 },
{ 2, 10, 0 },
{ 293, 10, -2 },
{ 84984, 10, -4 },
{ 83012, 10, -4 },
{ 40998, 10, -4 },
{ 51915, 10, -4 },
{ 93659, 10, -4 },
{ 57991, 10, -4 },
{ 87635, 10, -4 },
{ 74393, 10, -4 },
{ 81738, 10, -4 },
{ 86527, 10, -4 },
{ 5974, 10, -3 },
{ 74562, 10, -4 }
},
y {
{ 16136, 10, -4 },
{ -29486, 10, -4 },
{ -3453, 10, -3 },
{ -52109, 10, -4 },
{ -41267, 10, -4 },
{ 23579, 10, -4 },
{ 22814, 10, -4 },
{ 9457, 10, -4 },
{ -6193, 10, -4 },
{ -16907, 10, -4 },
{ -812, 10, -4 },
{ 8693, 10, -4 },
{ -1886, 10, -3 },
{ -386, 10, -3 },
{ 98, 10, -2 },
{ 205, 10, -4 },
{ 33434, 10, -4 },
{ -26412, 10, -4 },
{ -34513, 10, -4 },
{ -42593, 10, -4 },
{ -39486, 10, -4 },
{ -886, 10, -3 },
{ -1386, 10, -3 },
{ -386, 10, -3 },
{ -4535, 10, -3 },
{ 10755, 10, -4 },
{ 2026, 10, -3 },
{ 114, 10, -3 },
{ 3312, 10, -4 },
{ 26938, 10, -4 },
{ -1386, 10, -3 },
{ 36826, 10, -4 },
{ 24846, 10, -4 },
{ 40862, 10, -4 },
{ 42732, 10, -4 },
{ 50803, 10, -4 },
{ -958, 10, -3 },
{ 52673, 10, -4 },
{ 56709, 10, -4 },
{ -25453, 10, -4 },
{ -28993, 10, -4 },
{ -43573, 10, -4 },
{ -36662, 10, -4 },
{ -13007, 10, -4 },
{ -4713, 10, -4 },
{ -49664, 10, -4 },
{ -50484, 10, -4 },
{ 1537, 10, -3 },
{ -39905, 10, -4 },
{ -56709, 10, -4 },
{ 26013, 10, -4 },
{ 16874, 10, -4 },
{ -44902, 10, -4 },
{ -1696, 10, -3 },
{ 98, 10, -2 },
{ 1517, 10, -3 },
{ 19174, 10, -4 },
{ 4346, 10, -4 },
{ 29472, 10, -4 },
{ 28881, 10, -4 },
{ 3405, 10, -3 },
{ 40229, 10, -4 },
{ 53305, 10, -4 },
{ -10858, 10, -4 },
{ -15647, 10, -4 },
{ -8301, 10, -4 },
{ 56335, 10, -4 },
{ 62873, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
17,
17,
18,
19,
20,
21,
23,
24,
26,
30,
30,
32,
32,
34,
35,
36,
38
},
aid2 {
23,
31,
28,
31,
33,
34,
10,
3,
4,
25,
24,
28,
27,
32,
33,
34,
35,
36,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 933, 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 14
},
{
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 8
},
{
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 '00000371E07BFC02000000000000000000000000000162C480003C40
0000000000005801FC00001E00188820000C3CE19E063FF0F7C99610A843377774808284293112
A01DD9A1B874988B78F2C0D9D19E64086F9202DBC827F8B9C28E80000000000200000000000000
040000000000000000'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 "[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrah
ydrofuran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-
ethyl]amino]phosphonic acid"
},
{
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 "[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo
lanyl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amin
o]phosphonic acid"
},
{
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 "[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydrox
ymethyl)oxolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methyl
amino)-1-oxopropan-2-yl]amino]phosphonic acid"
},
{
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 "[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan
-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amin
o]phosphonic acid"
},
{
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 "[[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)o
xolan-2-yl]-8H-purin-7-yl]-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-
propan-2-yl]amino]phosphonic acid"
},
{
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 "[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofu
ran-2-yl]-8H-purin-7-yl]-[1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]
amino]phosphonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H29N8O8P/c1-24-21(34)14(6-11-7-25-13-5-3-2-4-1
2(11)13)30(39(35,36)37)29-10-28(20-16(29)19(23)26-9-27-20)22-18(33)17(32)15(8-
31)38-22/h2-5,7,9,14-15,17-18,22,25,31-33H,6,8,10H2,1H3,(H,24,34)(H2,23,26,27)
(H2,35,36,37)/t14?,15-,17?,18?,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 "YDDORIKUKSHHHQ-LTLZIIHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "564.18459691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29N8O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)C5C(C(C
(O5)CO)O)O)P(=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 "CNC(=O)C(CC1=CNC2=CC=CC=C21)N(N3CN(C4=NC=NC(=C43)N)[C@H]5C
(C([C@H](O5)CO)O)O)P(=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 { 234, 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 "564.18459691"
}
},
count {
heavy-atom 39,
atom-chiral 5,
atom-chiral-def 2,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}