PC-Compounds ::= {
{
id {
id cid 20819
},
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
},
element {
p,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
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
},
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,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
25
},
aid2 {
7,
9,
10,
11,
17,
19,
16,
32,
18,
33,
20,
24,
17,
21,
22,
22,
23,
21,
25,
35,
24,
25,
17,
18,
26,
27,
19,
28,
20,
29,
30,
31,
23,
34,
24,
36
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 17,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 12,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 16,
bottom 19,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 20,
below 29,
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
},
conformers {
{
x {
{ 50474, 10, -4 },
{ 54104, 10, -4 },
{ 6741, 10, -3 },
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 67523, 10, -4 },
{ 53548, 10, -4 },
{ 2866, 10, -3 },
{ 474, 10, -2 },
{ 5999, 10, -3 },
{ 40958, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59405, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 46844, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 64934, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 43795, 10, -4 },
{ 43035, 10, -4 },
{ 41364, 10, -4 },
{ 73154, 10, -4 },
{ 73182, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 31624, 10, -4 },
{ 4856, 10, -3 },
{ 27994, 10, -4 },
{ -2907, 10, -4 },
{ -13826, 10, -4 },
{ 793, 10, -3 },
{ 22109, 10, -4 },
{ -4856, 10, -3 },
{ 4114, 10, -3 },
{ 34698, 10, -4 },
{ 28551, 10, -4 },
{ -20513, 10, -4 },
{ -36607, 10, -4 },
{ -1856, 10, -3 },
{ -3356, 10, -3 },
{ -7934, 10, -4 },
{ -11008, 10, -4 },
{ 2066, 10, -4 },
{ 5173, 10, -4 },
{ 14689, 10, -4 },
{ -2356, 10, -3 },
{ -2856, 10, -3 },
{ -3356, 10, -3 },
{ -3856, 10, -3 },
{ -2356, 10, -3 },
{ -5129, 10, -4 },
{ -15399, 10, -4 },
{ -758, 10, -4 },
{ 6153, 10, -4 },
{ 19581, 10, -4 },
{ 11787, 10, -4 },
{ -11314, 10, -4 },
{ 5398, 10, -4 },
{ -2856, 10, -3 },
{ -1236, 10, -3 },
{ -2046, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
21,
23
},
aid2 {
21,
22,
22,
23,
21,
25,
24,
25,
5,
12,
6,
20,
23,
24
}
}
}
}
}
},
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 { 544, 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 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 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
A0015081A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000
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)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-
yl)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)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-
yl)-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)-3,4-di
hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-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)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-
yl)oxolan-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)-3,4-bis(oxidanyl)-5-(6-oxidanylide
ne-3H-purin-9-yl)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)-3,4-dihydroxy-5-(6-keto-3H-purin-9
-yl)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/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(
6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18
,19,20);;/q;2*+1/p-2/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 "AANLCWYVVNBGEE-IDIVVRGQSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.01098888"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H11N4Na2O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.17"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[
Na+].[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=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
O)([O-])[O-])O)O.[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 { 181, 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 "392.01098888"
}
},
count {
heavy-atom 25,
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
}
}
}