PC-Compounds ::= {
{
id {
id cid 68148897
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
21,
22,
13,
15,
12,
36,
14,
37,
16,
39,
13,
17,
18,
18,
19,
17,
21,
20,
21,
20,
40,
41,
24,
25,
43,
13,
14,
30,
31,
15,
32,
16,
33,
34,
35,
19,
38,
20,
23,
25,
24,
26,
27,
42,
28,
44,
29,
45,
29,
46,
47
},
order {
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 6,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 15,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 16,
below 33,
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
},
conformers {
{
x {
{ 57308, 10, -4 },
{ 89994, 10, -4 },
{ 113454, 10, -4 },
{ 113491, 10, -4 },
{ 99516, 10, -4 },
{ 92751, 10, -4 },
{ 92751, 10, -4 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 37899, 10, -4 },
{ 105374, 10, -4 },
{ 95858, 10, -4 },
{ 105391, 10, -4 },
{ 95886, 10, -4 },
{ 92812, 10, -4 },
{ 83289, 10, -4 },
{ 98587, 10, -4 },
{ 83289, 10, -4 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 48648, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 104393, 10, -4 },
{ 100234, 10, -4 },
{ 11091, 10, -3 },
{ 89764, 10, -4 },
{ 89004, 10, -4 },
{ 87333, 10, -4 },
{ 119122, 10, -4 },
{ 119151, 10, -4 },
{ 104787, 10, -4 },
{ 97611, 10, -4 },
{ 69259, 10, -4 },
{ 79998, 10, -4 },
{ 52232, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ -6734, 10, -4 },
{ 8919, 10, -4 },
{ -2, 10, -1 },
{ 19756, 10, -4 },
{ 33934, 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 },
{ -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 },
{ -39834, 10, -4 },
{ -39834, 10, -4 },
{ -25762, 10, -4 },
{ -29386, 10, -4 },
{ 6437, 10, -4 },
{ -17679, 10, -4 },
{ 9778, 10, -4 },
{ -228, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
14,
15,
17,
19,
22,
22,
23,
23,
24,
26,
27,
28
},
aid2 {
17,
18,
18,
19,
17,
21,
20,
21,
24,
25,
3,
6,
4,
16,
19,
20,
23,
25,
24,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 593, 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 4
},
{
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 '00000371E07BB800400000000000000000000000000162C480003C40
0000000000005801FE00001E04100800000C1CE1DF063DF1FFCD9608A0033667640082D02D711A
B009D9BC3874988B78E2E0D9D19E640C6F9002DBC827F0B0820E00000000000200000000000000
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,5R)-2-[6-amino-2-(1H-indol-3-ylsulfanyl)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,5R)-2-[6-amino-2-(1H-indol-3-ylthio)-9-purinyl]-5-(hyd
roxymethyl)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,5R)-2-[6-amino-2-(1H-indol-3-ylsu
lfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-[6-amino-2-(1H-indol-3-ylsulfanyl)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,5R)-2-[6-azanyl-2-(1H-indol-3-ylsulfanyl)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,5R)-2-[6-amino-2-(1H-indol-3-ylthio)purin-9-yl]-5-meth
ylol-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/C18H18N6O4S/c19-15-12-16(24(7-21-12)17-14(27)13(2
6)10(6-25)28-17)23-18(22-15)29-11-5-20-9-4-2-1-3-8(9)11/h1-5,7,10,13-14,17,20,
25-27H,6H2,(H2,19,22,23)/t10-,13?,14?,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBAQGFVGBGCWHZ-PLXTWVAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "414.11102425"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N6O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)SC3=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=CC=C2C(=C1)C(=CN2)SC3=NC(=C4C(=N3)N(C=N4)[C@H]5C(C([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 { 181, 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 "414.11102425"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}