PC-Compounds ::= {
{
id {
id cid 44828494
},
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
},
element {
s,
p,
p,
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
},
charge {
{
aid 9,
value -1
},
{
aid 11,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
29,
29,
29
},
aid2 {
28,
29,
7,
8,
9,
10,
8,
11,
12,
13,
21,
22,
19,
36,
20,
37,
23,
21,
24,
25,
25,
26,
24,
28,
27,
28,
27,
39,
40,
20,
21,
30,
22,
31,
32,
23,
33,
34,
35,
26,
38,
27,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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 19,
above 5,
top 21,
bottom 20,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 22,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 14,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 20,
bottom 23,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 67795, 10, -4 },
{ 71425, 10, -4 },
{ 61346, 10, -4 },
{ 84806, 10, -4 },
{ 84843, 10, -4 },
{ 70868, 10, -4 },
{ 64721, 10, -4 },
{ 7731, 10, -3 },
{ 58279, 10, -4 },
{ 78129, 10, -4 },
{ 64005, 10, -4 },
{ 78845, 10, -4 },
{ 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 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -2072, 10, -3 },
{ 29464, 10, -4 },
{ 464, 10, -2 },
{ -5067, 10, -4 },
{ -15986, 10, -4 },
{ 577, 10, -3 },
{ 19948, 10, -4 },
{ 3898, 10, -3 },
{ 32538, 10, -4 },
{ 26391, 10, -4 },
{ 5382, 10, -3 },
{ 53104, 10, -4 },
{ 39696, 10, -4 },
{ -22673, 10, -4 },
{ -38767, 10, -4 },
{ -2072, 10, -3 },
{ -3572, 10, -3 },
{ -5072, 10, -3 },
{ -10094, 10, -4 },
{ -94, 10, -4 },
{ -13168, 10, -4 },
{ 3013, 10, -4 },
{ 12529, 10, -4 },
{ -2572, 10, -3 },
{ -3072, 10, -3 },
{ -3572, 10, -3 },
{ -4072, 10, -3 },
{ -2572, 10, -3 },
{ -2572, 10, -3 },
{ -7289, 10, -4 },
{ -2918, 10, -4 },
{ -14127, 10, -4 },
{ 3993, 10, -4 },
{ 17421, 10, -4 },
{ 9627, 10, -4 },
{ -13474, 10, -4 },
{ 3238, 10, -4 },
{ -3072, 10, -3 },
{ -5382, 10, -3 },
{ -5382, 10, -3 },
{ -20351, 10, -4 },
{ -2882, 10, -3 },
{ -31089, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
21,
22,
24,
26
},
aid2 {
24,
25,
25,
26,
24,
28,
27,
28,
5,
6,
14,
23,
26,
27
}
}
}
}
}
},
charge -3,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 669, 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 15
},
{
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 3
},
{
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 '00000371C073BC034000000000000000000000000001624000002C00
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,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-d
ihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] 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,4R,5R)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihy
droxy-2-oxolanyl]methoxy-oxidophosphoryl] 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,4R,5R)-5-(6-amino-2-methylsulfa
nylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 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,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-di
hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 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,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-
bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] 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,4R,5R)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihy
droxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] 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/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13
-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H
3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/p-3/t4-,6?,7-,10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WLMZTKAZJUWXCB-NIIJMFPWSA-K"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "469.99366183"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H14N5O10P2S-3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.27"
},
{
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(=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)[C@H]3[C@@H](C([C@H](O3)COP(=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 { 266, 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 "469.99366183"
}
},
count {
heavy-atom 29,
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
}
}
}