PC-Compounds ::= {
{
id {
id cid 16202726
},
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
},
element {
i,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
23,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
32
},
aid2 {
31,
14,
16,
13,
39,
15,
40,
17,
42,
22,
25,
14,
18,
19,
19,
20,
18,
22,
21,
22,
21,
48,
49,
27,
28,
50,
14,
15,
33,
34,
16,
35,
17,
36,
37,
38,
20,
41,
21,
24,
25,
43,
44,
26,
28,
45,
46,
27,
29,
30,
47,
31,
51,
32,
52,
32,
53
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 14,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 7,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 15,
bottom 17,
below 36,
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
},
conformers {
{
x {
{ 23572, 10, -4 },
{ 107314, 10, -4 },
{ 130774, 10, -4 },
{ 130812, 10, -4 },
{ 116837, 10, -4 },
{ 74629, 10, -4 },
{ 110072, 10, -4 },
{ 110072, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 37899, 10, -4 },
{ 122694, 10, -4 },
{ 113178, 10, -4 },
{ 122712, 10, -4 },
{ 113206, 10, -4 },
{ 110133, 10, -4 },
{ 10061, 10, -3 },
{ 115908, 10, -4 },
{ 10061, 10, -3 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 57308, 10, -4 },
{ 48648, 10, -4 },
{ 65968, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 121714, 10, -4 },
{ 117555, 10, -4 },
{ 128231, 10, -4 },
{ 107084, 10, -4 },
{ 106324, 10, -4 },
{ 104653, 10, -4 },
{ 136443, 10, -4 },
{ 136471, 10, -4 },
{ 122108, 10, -4 },
{ 114931, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 52232, 10, -4 },
{ 8658, 10, -3 },
{ 97319, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ 1339, 10, -3 },
{ 8919, 10, -4 },
{ -2, 10, -1 },
{ 19756, 10, -4 },
{ 33934, 10, -4 },
{ -6734, 10, -4 },
{ -8687, 10, -4 },
{ -24782, 10, -4 },
{ -6734, 10, -4 },
{ -21734, 10, -4 },
{ -36734, 10, -4 },
{ -23714, 10, -4 },
{ 3892, 10, -4 },
{ 818, 10, -4 },
{ 13892, 10, -4 },
{ 16999, 10, -4 },
{ 26514, 10, -4 },
{ -11734, 10, -4 },
{ -16734, 10, -4 },
{ -21734, 10, -4 },
{ -26734, 10, -4 },
{ -11734, 10, -4 },
{ -6734, 10, -4 },
{ -11734, 10, -4 },
{ -11734, 10, -4 },
{ -7683, 10, -4 },
{ -15126, 10, -4 },
{ -21622, 10, -4 },
{ 1822, 10, -4 },
{ -13064, 10, -4 },
{ 3884, 10, -4 },
{ -3559, 10, -4 },
{ -223, 10, -3 },
{ -3573, 10, -4 },
{ 11068, 10, -4 },
{ 17979, 10, -4 },
{ 31407, 10, -4 },
{ 23613, 10, -4 },
{ 512, 10, -4 },
{ 17224, 10, -4 },
{ -16734, 10, -4 },
{ 39834, 10, -4 },
{ -1985, 10, -4 },
{ -1985, 10, -4 },
{ -16484, 10, -4 },
{ -16484, 10, -4 },
{ -25762, 10, -4 },
{ -39834, 10, -4 },
{ -39834, 10, -4 },
{ -29386, 10, -4 },
{ 6437, 10, -4 },
{ -17679, 10, -4 },
{ -228, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
12,
12,
13,
14,
15,
16,
18,
20,
24,
24,
26,
26,
27,
29,
30,
31
},
aid2 {
18,
19,
19,
20,
18,
22,
21,
22,
27,
28,
3,
7,
4,
17,
20,
21,
26,
28,
27,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 654, 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 9
},
{
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 5
},
{
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 6
},
{
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 '00000371E07BB800000200000000000000000000000162C480003C40
0000000000005801FE00001E00300800000C1CE39F063DF0FFCD9600A0033667640082802D3112
A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000
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 "(2R,3R,4S,5R)-2-[6-amino-2-[2-(5-iodo-1H-indol-3-yl)ethoxy
]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
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,4S,5R)-2-[6-amino-2-[2-(5-iodo-1H-indol-3-yl)ethoxy
]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4S,5R)-2-[6-amino-2-[2-
(5-iodo-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-d
iol"
},
{
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,4S,5R)-2-[6-amino-2-[2-(5-iodo-1H-indol-3-yl)ethoxy
]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4S,5R)-2-[6-azanyl-2-[2-(5-iodanyl-1H-indol-3-yl)et
hoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,4S,5R)-2-[6-amino-2-[2-(5-iodo-1H-indol-3-yl)ethoxy
]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21IN6O5/c21-10-1-2-12-11(5-10)9(6-23-12)3-4-3
1-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,1
3,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RPHVWFYWABZLPJ-NVQRDWNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "552.06182"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21IN6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1I)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)
CO)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 "C1=CC2=C(C=C1I)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H
]([C@@H]([C@H](O5)CO)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 { 165, 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 "552.06182"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}