PC-Compounds ::= {
{
id {
id cid 70693397
},
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
},
element {
s,
s,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
11,
13,
15,
16,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
33,
33,
33
},
aid2 {
3,
32,
33,
9,
10,
11,
10,
12,
13,
14,
12,
15,
16,
17,
25,
26,
23,
40,
24,
41,
27,
45,
49,
50,
51,
25,
28,
29,
29,
30,
28,
32,
31,
32,
31,
43,
44,
24,
25,
34,
26,
35,
36,
27,
37,
38,
39,
30,
42,
31,
46,
47,
48
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 7,
top 25,
bottom 24,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 23,
bottom 26,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 18,
bottom 23,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 24,
bottom 27,
below 37,
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
},
conformers {
{
x {
{ 58279, 10, -4 },
{ 2866, 10, -3 },
{ 67795, 10, -4 },
{ 71425, 10, -4 },
{ 75056, 10, -4 },
{ 61346, 10, -4 },
{ 84806, 10, -4 },
{ 84843, 10, -4 },
{ 70868, 10, -4 },
{ 64721, 10, -4 },
{ 7731, 10, -3 },
{ 78129, 10, -4 },
{ 64005, 10, -4 },
{ 78845, 10, -4 },
{ 71982, 10, -4 },
{ 84571, 10, -4 },
{ 6554, 10, -3 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 76726, 10, -4 },
{ 76743, 10, -4 },
{ 6721, 10, -3 },
{ 67238, 10, -4 },
{ 64164, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 82255, 10, -4 },
{ 82262, 10, -4 },
{ 61085, 10, -4 },
{ 61116, 10, -4 },
{ 60356, 10, -4 },
{ 58685, 10, -4 },
{ 90474, 10, -4 },
{ 90503, 10, -4 },
{ 76139, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 81911, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 58105, 10, -4 },
{ 76138, 10, -4 },
{ 89172, 10, -4 }
},
y {
{ 14575, 10, -4 },
{ -32536, 10, -4 },
{ 17648, 10, -4 },
{ 34584, 10, -4 },
{ 5152, 10, -3 },
{ -16883, 10, -4 },
{ -27802, 10, -4 },
{ -6046, 10, -4 },
{ 8132, 10, -4 },
{ 27164, 10, -4 },
{ 20722, 10, -4 },
{ 42004, 10, -4 },
{ 41288, 10, -4 },
{ 2788, 10, -3 },
{ 61036, 10, -4 },
{ 54594, 10, -4 },
{ 48446, 10, -4 },
{ -34489, 10, -4 },
{ -50583, 10, -4 },
{ -32536, 10, -4 },
{ -47536, 10, -4 },
{ -62536, 10, -4 },
{ -2191, 10, -3 },
{ -1191, 10, -3 },
{ -24984, 10, -4 },
{ -8803, 10, -4 },
{ 713, 10, -4 },
{ -37536, 10, -4 },
{ -42536, 10, -4 },
{ -47536, 10, -4 },
{ -52536, 10, -4 },
{ -37536, 10, -4 },
{ -37536, 10, -4 },
{ -19105, 10, -4 },
{ -14734, 10, -4 },
{ -25943, 10, -4 },
{ -7823, 10, -4 },
{ 5605, 10, -4 },
{ -2189, 10, -4 },
{ -2529, 10, -3 },
{ -8578, 10, -4 },
{ -42536, 10, -4 },
{ -65636, 10, -4 },
{ -65636, 10, -4 },
{ 16566, 10, -4 },
{ -32167, 10, -4 },
{ -40636, 10, -4 },
{ -42906, 10, -4 },
{ 39383, 10, -4 },
{ 65636, 10, -4 },
{ 50437, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
25,
26,
28,
30
},
aid2 {
28,
29,
29,
30,
28,
32,
31,
32,
7,
8,
18,
27,
30,
31
}
}
}
}
}
},
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 { 856, 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 18
},
{
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 '00000371E073BC036000000000000000000000000001624000002C00
0000000000005801F800001E0410082000081CE1970687F0BF4C1718A0410661648080D02D5110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphinothioyl] phosphono
hydrogen phosphate"
},
{
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)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihy
droxy-2-oxolanyl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate"
},
{
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)-5-(6-amino-2-methylsulfa
nylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]
phosphono hydrogen phosphate"
},
{
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)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-di
hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate"
},
{
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)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphinothioyl] phosphono hydrogen
phosphate"
},
{
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,3S,4R)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-hydroxy-thiophosphoryl] phosphono hydrogen
phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H18N5O12P3S2/c1-33-11-14-8(12)5-9(15-11)16(3-1
3-5)10-7(18)6(17)4(26-10)2-25-31(24,32)28-30(22,23)27-29(19,20)21/h3-4,6-7,10,
17-18H,2H2,1H3,(H,22,23)(H,24,32)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10?,31?/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WJQPBUVDCRWFKD-BVGAENNTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -31, 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 "568.96062437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H18N5O12P3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OP(=
O)(O)O)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 "CSC1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=S)(O
)OP(=O)(O)OP(=O)(O)O)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 { 319, 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 "568.96062437"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}