PC-Compounds ::= {
{
id {
id cid 21712
},
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
},
element {
p,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
5,
5,
6,
6,
7,
8,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24
},
aid2 {
7,
9,
10,
11,
18,
20,
17,
33,
19,
34,
21,
25,
18,
22,
23,
22,
26,
36,
23,
24,
25,
26,
26,
37,
38,
18,
19,
27,
28,
20,
29,
21,
30,
31,
32,
24,
35,
25
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 5,
top 18,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 12,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 17,
bottom 20,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 21,
below 30,
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
},
conformers {
{
x {
{ 98781, 10, -4 },
{ 11601, 10, -3 },
{ 100562, 10, -4 },
{ 73435, 10, -4 },
{ 48055, 10, -4 },
{ 60873, 10, -4 },
{ 90681, 10, -4 },
{ 4269, 10, -3 },
{ 106882, 10, -4 },
{ 104645, 10, -4 },
{ 92917, 10, -4 },
{ 60812, 10, -4 },
{ 4269, 10, -3 },
{ 60812, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 58055, 10, -4 },
{ 63919, 10, -4 },
{ 63947, 10, -4 },
{ 73452, 10, -4 },
{ 81552, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5525, 10, -3 },
{ 57794, 10, -4 },
{ 57825, 10, -4 },
{ 78972, 10, -4 },
{ 85028, 10, -4 },
{ 771, 10, -2 },
{ 44964, 10, -4 },
{ 6503, 10, -3 },
{ 72848, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 24346, 10, -4 },
{ 26127, 10, -4 },
{ 7117, 10, -4 },
{ 6702, 10, -4 },
{ 11746, 10, -4 },
{ 29324, 10, -4 },
{ 18482, 10, -4 },
{ -33924, 10, -4 },
{ 3021, 10, -3 },
{ 16246, 10, -4 },
{ 32446, 10, -4 },
{ -5877, 10, -4 },
{ -3925, 10, -4 },
{ -21972, 10, -4 },
{ -18924, 10, -4 },
{ -3925, 10, -4 },
{ 11728, 10, -4 },
{ 3628, 10, -4 },
{ 19808, 10, -4 },
{ 16702, 10, -4 },
{ 22566, 10, -4 },
{ -8925, 10, -4 },
{ -13924, 10, -4 },
{ -18924, 10, -4 },
{ -23925, 10, -4 },
{ -8925, 10, -4 },
{ 17257, 10, -4 },
{ 2669, 10, -4 },
{ 20789, 10, -4 },
{ 13877, 10, -4 },
{ 277, 10, -2 },
{ 2688, 10, -3 },
{ 1712, 10, -3 },
{ 33924, 10, -4 },
{ -13924, 10, -4 },
{ 2275, 10, -4 },
{ -7025, 10, -4 },
{ 2275, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
19,
20,
22,
24
},
aid2 {
22,
23,
22,
26,
23,
24,
25,
26,
5,
12,
6,
21,
24,
25
}
}
}
}
}
},
charge 0,
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 { 586, 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 3
},
{
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 '00000371C073BC320000000000000000000000000001624000002000
00000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710
A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000
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 "disodium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,
4-dihydroxy-tetrahydrofuran-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,
4-dihydroxy-2-oxolanyl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-(2-a
mino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,
4-dihydroxyoxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-pur
in-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 "disodium;[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3
,4-dihydroxy-tetrahydrofuran-2-yl]methyl 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/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(
7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3
,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PVBRXXAAPNGWGE-LGVAUZIVSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.02188792"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H12N5Na2O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)NC(=NC2=O)N.[N
a+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])
O)O)NC(=NC2=O)N.[Na+].[Na+]"
},
{
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 { 207, 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 "407.02188792"
}
},
count {
heavy-atom 26,
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 3,
tautomers -1
}
}
}