PC-Compounds ::= {
{
id {
id cid 70540809
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
21,
22,
12,
14,
11,
31,
13,
32,
15,
34,
12,
16,
17,
17,
18,
16,
20,
19,
21,
35,
19,
20,
12,
13,
25,
26,
14,
27,
15,
28,
29,
30,
18,
33,
19,
36,
37,
38,
23,
24,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 6,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 11,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 15,
below 28,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 76726, 10, -4 },
{ 51346, 10, -4 },
{ 64164, 10, -4 },
{ 93972, 10, -4 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 61346, 10, -4 },
{ 6721, 10, -3 },
{ 67238, 10, -4 },
{ 76743, 10, -4 },
{ 84843, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 58541, 10, -4 },
{ 61085, 10, -4 },
{ 61116, 10, -4 },
{ 82262, 10, -4 },
{ 88319, 10, -4 },
{ 80391, 10, -4 },
{ 48255, 10, -4 },
{ 68321, 10, -4 },
{ 76139, 10, -4 },
{ 98994, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -33924, 10, -4 },
{ 21702, 10, -4 },
{ 26746, 10, -4 },
{ 44324, 10, -4 },
{ 33482, 10, -4 },
{ 9123, 10, -4 },
{ -6972, 10, -4 },
{ 11076, 10, -4 },
{ -18924, 10, -4 },
{ -3925, 10, -4 },
{ 26728, 10, -4 },
{ 18628, 10, -4 },
{ 34808, 10, -4 },
{ 31702, 10, -4 },
{ 37566, 10, -4 },
{ 6075, 10, -4 },
{ 1075, 10, -4 },
{ -3925, 10, -4 },
{ -8925, 10, -4 },
{ 6075, 10, -4 },
{ -23925, 10, -4 },
{ -38924, 10, -4 },
{ -48924, 10, -4 },
{ -33924, 10, -4 },
{ 32257, 10, -4 },
{ 17669, 10, -4 },
{ 35789, 10, -4 },
{ 28877, 10, -4 },
{ 427, 10, -2 },
{ 4188, 10, -3 },
{ 3212, 10, -3 },
{ 48924, 10, -4 },
{ 1075, 10, -4 },
{ 37118, 10, -4 },
{ -22024, 10, -4 },
{ 9175, 10, -4 },
{ -18098, 10, -4 },
{ -25001, 10, -4 },
{ -32724, 10, -4 },
{ -48924, 10, -4 },
{ -55124, 10, -4 },
{ -48924, 10, -4 },
{ -28555, 10, -4 },
{ -30824, 10, -4 },
{ -39294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
13,
14,
16,
18
},
aid2 {
16,
17,
17,
18,
16,
20,
19,
20,
3,
6,
4,
15,
18,
19
}
}
}
}
}
},
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 { 421, 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 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 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 '00000371E073B8004000000000000000000000000001624000002C00
0000000000005801F800001E0410080000081CE5D70687F0BFCC1608A0010661640080802D5110
B00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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 "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(isopropylsulfanylmet
hylamino)purin-9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(propan-2-ylthio)met
hylamino]-9-purinyl]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,3S,4R,5R)-2-(hydroxymethyl
)-5-[6-(propan-2-ylsulfanylmethylamino)purin-9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propan-2-ylsulfanylm
ethylamino)purin-9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propan-2-ylsulfanylm
ethylamino)purin-9-yl]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-[(isopropylthio)methylamino]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/C14H21N5O4S/c1-7(2)24-6-18-12-9-13(16-4-15-12)19(
5-17-9)14-11(22)10(21)8(3-20)23-14/h4-5,7-8,10-11,14,20-22H,3,6H2,1-2H3,(H,15,
16,18)/t8-,10-,11-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZWPVCWFFRVNBQU-IDTAVKCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "355.13142534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H21N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "355.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)SCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)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 "CC(C)SCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)
CO)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 { 151, 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 "355.13142534"
}
},
count {
heavy-atom 24,
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
}
}
}