PC-Compounds ::= {
{
id {
id cid 44601601
},
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
},
element {
s,
s,
s,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
25,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
7,
8,
12,
25,
25,
30,
9,
10,
28,
31,
17,
20,
18,
44,
19,
45,
20,
22,
23,
21,
43,
23,
24,
22,
29,
26,
29,
26,
50,
51,
18,
21,
37,
19,
38,
20,
39,
40,
41,
42,
24,
46,
26,
27,
28,
47,
30,
48,
49,
32,
33,
34,
52,
35,
53,
36,
54,
36,
55,
56
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
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,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 4,
top 18,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 17,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 20,
bottom 18,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 11,
bottom 19,
below 40,
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,
54,
55,
56
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 92869, 10, -4 },
{ 118249, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 118266, 10, -4 },
{ 118232, 10, -4 },
{ 46783, 10, -4 },
{ 76651, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 92852, 10, -4 },
{ 2866, 10, -3 },
{ 102357, 10, -4 },
{ 108249, 10, -4 },
{ 2, 10, 0 },
{ 102385, 10, -4 },
{ 128249, 10, -4 },
{ 133264, 10, -4 },
{ 133234, 10, -4 },
{ 143264, 10, -4 },
{ 143234, 10, -4 },
{ 148249, 10, -4 },
{ 64942, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 77289, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 104263, 10, -4 },
{ 14631, 10, -4 },
{ 104311, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 130173, 10, -4 },
{ 130125, 10, -4 },
{ 146373, 10, -4 },
{ 146325, 10, -4 },
{ 154449, 10, -4 }
},
y {
{ 20275, 10, -4 },
{ 36139, 10, -4 },
{ 31095, 10, -4 },
{ 2631, 10, -4 },
{ 25253, 10, -4 },
{ 7675, 10, -4 },
{ 12175, 10, -4 },
{ 28376, 10, -4 },
{ 41095, 10, -4 },
{ 21095, 10, -4 },
{ -9948, 10, -4 },
{ 14412, 10, -4 },
{ -26043, 10, -4 },
{ -7995, 10, -4 },
{ -22995, 10, -4 },
{ -37995, 10, -4 },
{ 12631, 10, -4 },
{ 15738, 10, -4 },
{ 7658, 10, -4 },
{ -443, 10, -4 },
{ 18495, 10, -4 },
{ -12995, 10, -4 },
{ -17995, 10, -4 },
{ -22995, 10, -4 },
{ 26139, 10, -4 },
{ -27995, 10, -4 },
{ 23033, 10, -4 },
{ 31113, 10, -4 },
{ -12995, 10, -4 },
{ 39213, 10, -4 },
{ 31078, 10, -4 },
{ 3973, 10, -3 },
{ 22409, 10, -4 },
{ 39712, 10, -4 },
{ 22392, 10, -4 },
{ 31043, 10, -4 },
{ 9807, 10, -4 },
{ 20114, 10, -4 },
{ 13187, 10, -4 },
{ -4834, 10, -4 },
{ 23629, 10, -4 },
{ 22809, 10, -4 },
{ 8244, 10, -4 },
{ 29854, 10, -4 },
{ 1305, 10, -3 },
{ -17995, 10, -4 },
{ 17133, 10, -4 },
{ -9895, 10, -4 },
{ 45106, 10, -4 },
{ -41095, 10, -4 },
{ -41095, 10, -4 },
{ 45104, 10, -4 },
{ 17045, 10, -4 },
{ 45076, 10, -4 },
{ 17017, 10, -4 },
{ 31033, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
13,
13,
14,
14,
15,
15,
17,
18,
19,
20,
22,
24,
25,
27,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
25,
30,
22,
23,
23,
24,
22,
29,
26,
29,
21,
5,
6,
11,
24,
26,
27,
28,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 987, 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 13
},
{
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 4
},
{
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 7
},
{
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 '00000371E07BB8006000000000000000000000000001624480003C40
0000000000005801FE00001E0410480000081CE5D706B5F1BF4C160AA40126636470C381BD3118
B049D8B82854988B7822E0D9509F64082F9002FB8827B010000000000000000000000000000000
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methyl]-4-(benzenesulfonyl)thiophene-2-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-ox
olanyl]methyl]-4-(benzenesulfonyl)-2-thiophenesulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-
aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-(benzenesulfonyl)thiophene
-2-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxola
n-2-yl]methyl]-4-(benzenesulfonyl)thiophene-2-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methyl]-4-(phenylsulfonyl)thiophene-2-sulfonamide"
},
{
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 "N-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofu
ran-2-yl]methyl]-4-besyl-thiophene-2-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20N6O7S3/c21-18-15-19(23-9-22-18)26(10-24-15)
20-17(28)16(27)13(33-20)7-25-36(31,32)14-6-12(8-34-14)35(29,30)11-4-2-1-3-5-11
/h1-6,8-10,13,16-17,20,25,27-28H,7H2,(H2,21,22,23)/t13-,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 "IDPJZQYXDGQBRD-AEVYOOLXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "552.05556052"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N6O7S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.6"
},
{
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=C(C=C1)S(=O)(=O)C2=CSC(=C2)S(=O)(=O)NCC3C(C(C(O3)N4C
=NC5=C(N=CN=C54)N)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 "C1=CC=C(C=C1)S(=O)(=O)C2=CSC(=C2)S(=O)(=O)NC[C@@H]3[C@H]([
C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)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 { 245, 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 "552.05556052"
}
},
count {
heavy-atom 36,
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
}
}
}