PC-Compounds ::= {
{
id {
id cid 67565524
},
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
},
element {
p,
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,
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,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
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,
29,
29,
30,
31,
31,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39
},
aid2 {
6,
7,
8,
13,
18,
21,
19,
50,
20,
51,
25,
53,
59,
60,
32,
39,
32,
18,
22,
23,
13,
22,
24,
26,
23,
30,
28,
30,
28,
56,
57,
33,
34,
58,
19,
40,
20,
41,
21,
42,
25,
43,
44,
45,
24,
28,
46,
47,
27,
48,
49,
29,
32,
52,
31,
33,
54,
34,
35,
55,
36,
37,
61,
38,
62,
38,
63,
64,
65,
66,
67
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 2,
top 11,
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 27,
above 26,
top 29,
bottom 32,
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
},
conformers {
{
x {
{ 70019, 10, -4 },
{ 6975, 10, -3 },
{ 4437, 10, -3 },
{ 57188, 10, -4 },
{ 86996, 10, -4 },
{ 79804, 10, -4 },
{ 72081, 10, -4 },
{ 67957, 10, -4 },
{ 56874, 10, -4 },
{ 68441, 10, -4 },
{ 57127, 10, -4 },
{ 57127, 10, -4 },
{ 60234, 10, -4 },
{ 39005, 10, -4 },
{ 30344, 10, -4 },
{ 39005, 10, -4 },
{ 25893, 10, -4 },
{ 60234, 10, -4 },
{ 5437, 10, -3 },
{ 60262, 10, -4 },
{ 69767, 10, -4 },
{ 62963, 10, -4 },
{ 47665, 10, -4 },
{ 47665, 10, -4 },
{ 77867, 10, -4 },
{ 53555, 10, -4 },
{ 51493, 10, -4 },
{ 39005, 10, -4 },
{ 41988, 10, -4 },
{ 30344, 10, -4 },
{ 3894, 10, -3 },
{ 58936, 10, -4 },
{ 3394, 10, -3 },
{ 2894, 10, -3 },
{ 4394, 10, -3 },
{ 2394, 10, -3 },
{ 3894, 10, -3 },
{ 2894, 10, -3 },
{ 64317, 10, -4 },
{ 54108, 10, -4 },
{ 51565, 10, -4 },
{ 64653, 10, -4 },
{ 75286, 10, -4 },
{ 67572, 10, -4 },
{ 67572, 10, -4 },
{ 73415, 10, -4 },
{ 81343, 10, -4 },
{ 47417, 10, -4 },
{ 59084, 10, -4 },
{ 41279, 10, -4 },
{ 61345, 10, -4 },
{ 57386, 10, -4 },
{ 92018, 10, -4 },
{ 24975, 10, -4 },
{ 3394, 10, -3 },
{ 33635, 10, -4 },
{ 44374, 10, -4 },
{ 2, 10, 0 },
{ 8173, 10, -3 },
{ 77974, 10, -4 },
{ 5014, 10, -3 },
{ 1774, 10, -3 },
{ 4204, 10, -3 },
{ 2584, 10, -3 },
{ 68458, 10, -4 },
{ 68932, 10, -4 },
{ 60176, 10, -4 }
},
y {
{ 11204, 10, -4 },
{ -29037, 10, -4 },
{ -34081, 10, -4 },
{ -51659, 10, -4 },
{ -40817, 10, -4 },
{ 13267, 10, -4 },
{ 1419, 10, -4 },
{ 20989, 10, -4 },
{ 42834, 10, -4 },
{ 29942, 10, -4 },
{ -16458, 10, -4 },
{ -363, 10, -4 },
{ 9142, 10, -4 },
{ -1841, 10, -3 },
{ -341, 10, -3 },
{ 1159, 10, -3 },
{ 29477, 10, -4 },
{ -25963, 10, -4 },
{ -34063, 10, -4 },
{ -42143, 10, -4 },
{ -39037, 10, -4 },
{ -841, 10, -3 },
{ -1341, 10, -3 },
{ -341, 10, -3 },
{ -449, 10, -2 },
{ 16585, 10, -4 },
{ 2637, 10, -3 },
{ 159, 10, -3 },
{ 29477, 10, -4 },
{ -1341, 10, -3 },
{ 38939, 10, -4 },
{ 33049, 10, -4 },
{ 23641, 10, -4 },
{ 38939, 10, -4 },
{ 47599, 10, -4 },
{ 47599, 10, -4 },
{ 56259, 10, -4 },
{ 56259, 10, -4 },
{ 49512, 10, -4 },
{ -25004, 10, -4 },
{ -39592, 10, -4 },
{ -4652, 10, -3 },
{ -36212, 10, -4 },
{ -12558, 10, -4 },
{ -4263, 10, -4 },
{ -49215, 10, -4 },
{ -50034, 10, -4 },
{ 17459, 10, -4 },
{ 1939, 10, -3 },
{ -39455, 10, -4 },
{ -56259, 10, -4 },
{ 24444, 10, -4 },
{ -44453, 10, -4 },
{ -1651, 10, -3 },
{ 17441, 10, -4 },
{ 1469, 10, -3 },
{ 1469, 10, -3 },
{ 27551, 10, -4 },
{ 1916, 10, -3 },
{ -507, 10, -4 },
{ 47599, 10, -4 },
{ 47599, 10, -4 },
{ 61629, 10, -4 },
{ 61629, 10, -4 },
{ 44897, 10, -4 },
{ 53653, 10, -4 },
{ 54127, 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 {
14,
14,
15,
15,
17,
17,
18,
19,
20,
21,
23,
24,
27,
29,
29,
31,
31,
34,
35,
36,
37
},
aid2 {
23,
30,
28,
30,
33,
34,
11,
3,
4,
25,
24,
28,
26,
31,
33,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 932, 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 15
},
{
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 9
},
{
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 '00000371E07BBC02000000000000000000000000000162C480003C40
0000000000005801FC00001E00188820000D1CE19E063FF8F7C99610A84336F76C808284293112
A01DD9A13874988B78FAC0DDD19E64086FD003DBC827FCF9E39E80000000000200000000000000
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]-[2-(1H-indol-3-yl)-3-methoxy-3-oxo-propyl]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]-[2-(1H-indol-3-yl)-3-methoxy-3-oxopropyl]amino]phosphoni
c 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]-[2-(1H-indol-3-yl)-3-methoxy
-3-oxopropyl]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]-[2-(1H-indol-3-yl)-3-methoxy-3-oxopropyl]amino]phosphoni
c 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]-[2-(1H-indol-3-yl)-3-methoxy-3-oxidanylidene-propyl
]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]-[2-(1H-indol-3-yl)-3-keto-3-methoxy-propyl]amino]phos
phonic 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/C22H28N7O9P/c1-37-22(33)13(12-6-24-14-5-3-2-4-11(
12)14)7-29(39(34,35)36)28-10-27(20-16(28)19(23)25-9-26-20)21-18(32)17(31)15(8-
30)38-21/h2-6,9,13,15,17-18,21,24,30-32H,7-8,10H2,1H3,(H2,23,25,26)(H2,34,35,3
6)/t13?,15-,17?,18?,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KXNLNAQSFCJCPR-LVIXBQNQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.16861249"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N7O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)C3C(C(C(O3)CO)O)O)P(=O)(O
)O)C4=CNC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)[C@H]3C(C([C@H](O3)CO)O)O
)P(=O)(O)O)C4=CNC5=CC=CC=C54"
},
{
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 { 231, 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 "565.16861249"
}
},
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
}
}
}