PC-Compounds ::= {
{
id {
id cid 44143727
},
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 {
k,
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 1,
value 1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
27
},
aid2 {
7,
6,
7,
8,
9,
17,
18,
15,
19,
16,
19,
20,
17,
23,
24,
24,
25,
23,
27,
26,
27,
26,
42,
43,
16,
17,
28,
18,
29,
30,
20,
31,
21,
22,
32,
33,
34,
35,
36,
37,
38,
39,
25,
40,
26,
41
},
order {
ionic,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 17,
bottom 16,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 10,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 20,
below 31,
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 {
{ 21141, 10, -4 },
{ 33992, 10, -4 },
{ 44026, 10, -4 },
{ 68862, 10, -4 },
{ 6889, 10, -3 },
{ 37066, 10, -4 },
{ 30918, 10, -4 },
{ 24476, 10, -4 },
{ 43508, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 49917, 10, -4 },
{ 74712, 10, -4 },
{ 46844, 10, -4 },
{ 82812, 10, -4 },
{ 82792, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59402, 10, -4 },
{ 59448, 10, -4 },
{ 43764, 10, -4 },
{ 43795, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 86448, 10, -4 },
{ 87835, 10, -4 },
{ 79177, 10, -4 },
{ 79139, 10, -4 },
{ 87802, 10, -4 },
{ 86445, 10, -4 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 44786, 10, -4 },
{ 33174, 10, -4 },
{ 3967, 10, -4 },
{ -4124, 10, -4 },
{ 11971, 10, -4 },
{ 23658, 10, -4 },
{ 4269, 10, -3 },
{ 30101, 10, -4 },
{ 36248, 10, -4 },
{ -13639, 10, -4 },
{ -29734, 10, -4 },
{ -11686, 10, -4 },
{ -26686, 10, -4 },
{ -41686, 10, -4 },
{ -106, 10, -3 },
{ 894, 10, -3 },
{ -4134, 10, -4 },
{ 12046, 10, -4 },
{ 3913, 10, -4 },
{ 21562, 10, -4 },
{ 9777, 10, -4 },
{ -1978, 10, -4 },
{ -16686, 10, -4 },
{ -21686, 10, -4 },
{ -26686, 10, -4 },
{ -31686, 10, -4 },
{ -16686, 10, -4 },
{ -956, 10, -3 },
{ 1744, 10, -3 },
{ -5093, 10, -4 },
{ 13027, 10, -4 },
{ 22415, 10, -4 },
{ 27758, 10, -4 },
{ 4755, 10, -4 },
{ 13413, 10, -4 },
{ 148, 10, -2 },
{ -6988, 10, -4 },
{ -5631, 10, -4 },
{ 3031, 10, -4 },
{ -21686, 10, -4 },
{ -13586, 10, -4 },
{ -44786, 10, -4 },
{ -44786, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
23,
25
},
aid2 {
23,
24,
24,
25,
23,
27,
26,
27,
28,
29,
10,
20,
25,
26
}
}
}
}
}
},
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 { 65, 10, 1 }
},
{
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 11
},
{
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 1
},
{
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 '00000371E073B8004040000000000000000000000001624480002C00
0000000012005801F800001E0010000000081CE1970607F8BF4C1400A0010661643080802D1110
A001502028541093480240C8403F04080F0002D60020F030020000000000000000000000000000
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 "potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
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 "potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
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 "potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahyd
rofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
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 "potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
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 "potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimet
hyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
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 "potassium;[(3aR,4R,6R,6aR)-4-adenin-9-yl-2,2-dimethyl-3a,4
,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H17N5O7S.K/c1-13(2)24-8-6(3-22-26(19,20)21)23-
12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18;/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15
,16)(H,19,20,21);/q;+1/p-1/t6-,8-,9-,12-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BSTPAKBASXXZHO-OUTCZKRVSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.04075052"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H16KN5O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.46"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)COS(=O)(=O)[O-])C.[K
+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)CO
S(=O)(=O)[O-])C.[K+]"
},
{
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 { 172, 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 "425.04075052"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}