PC-Compounds ::= {
{
id {
id cid 24867489
},
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
},
element {
cl,
p,
p,
p,
na,
na,
na,
na,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 14,
value -1
},
{
aid 17,
value -1
},
{
aid 19,
value -1
},
{
aid 20,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
9,
9,
10,
10,
11,
11,
12,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34
},
aid2 {
36,
12,
13,
14,
15,
13,
16,
17,
18,
16,
19,
20,
21,
29,
30,
27,
43,
28,
44,
31,
29,
32,
33,
33,
34,
32,
36,
35,
36,
35,
46,
47,
28,
29,
37,
30,
38,
39,
31,
40,
41,
42,
34,
45,
35
},
order {
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 27,
above 10,
top 29,
bottom 28,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 30,
bottom 27,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 22,
bottom 27,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 28,
bottom 31,
below 40,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59134, 10, -4 },
{ 62765, 10, -4 },
{ 66395, 10, -4 },
{ 45829, 10, -4 },
{ 7607, 10, -3 },
{ 70026, 10, -4 },
{ 83331, 10, -4 },
{ 52686, 10, -4 },
{ 76146, 10, -4 },
{ 76183, 10, -4 },
{ 62208, 10, -4 },
{ 56061, 10, -4 },
{ 6865, 10, -3 },
{ 49618, 10, -4 },
{ 69469, 10, -4 },
{ 55345, 10, -4 },
{ 70185, 10, -4 },
{ 63322, 10, -4 },
{ 75911, 10, -4 },
{ 56879, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 68066, 10, -4 },
{ 68083, 10, -4 },
{ 5855, 10, -3 },
{ 58578, 10, -4 },
{ 55504, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 67085, 10, -4 },
{ 73602, 10, -4 },
{ 62926, 10, -4 },
{ 52456, 10, -4 },
{ 51695, 10, -4 },
{ 50025, 10, -4 },
{ 81814, 10, -4 },
{ 81843, 10, -4 },
{ 67479, 10, -4 },
{ 31951, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ -33946, 10, -4 },
{ 16239, 10, -4 },
{ 33174, 10, -4 },
{ 5011, 10, -3 },
{ 36805, 10, -4 },
{ 12608, 10, -4 },
{ 67046, 10, -4 },
{ 4648, 10, -3 },
{ -18293, 10, -4 },
{ -29212, 10, -4 },
{ -7456, 10, -4 },
{ 6723, 10, -4 },
{ 25754, 10, -4 },
{ 19312, 10, -4 },
{ 13165, 10, -4 },
{ 40594, 10, -4 },
{ 39878, 10, -4 },
{ 2647, 10, -3 },
{ 59626, 10, -4 },
{ 53184, 10, -4 },
{ 47036, 10, -4 },
{ -35899, 10, -4 },
{ -51993, 10, -4 },
{ -33946, 10, -4 },
{ -48946, 10, -4 },
{ -63946, 10, -4 },
{ -2332, 10, -3 },
{ -1332, 10, -3 },
{ -26393, 10, -4 },
{ -10213, 10, -4 },
{ -697, 10, -4 },
{ -38946, 10, -4 },
{ -43946, 10, -4 },
{ -48946, 10, -4 },
{ -53946, 10, -4 },
{ -38946, 10, -4 },
{ -29442, 10, -4 },
{ -16144, 10, -4 },
{ -30785, 10, -4 },
{ -9233, 10, -4 },
{ 4195, 10, -4 },
{ -3598, 10, -4 },
{ -267, 10, -2 },
{ -9987, 10, -4 },
{ -43946, 10, -4 },
{ -67046, 10, -4 },
{ -67046, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
29,
30,
32,
34
},
aid2 {
32,
33,
33,
34,
32,
36,
35,
36,
10,
11,
22,
31,
34,
35
}
}
}
}
}
},
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 { 808, 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 17
},
{
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 7
},
{
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 '00000371C073BC330400000000000000000000000001624000002C00
0000000000005801F800001E0210082000081CE1970605F0BF4C1710A0410661648080802D1110
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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-chloro-purin-9-y
l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosp
horyl] 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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-chloro-9-purinyl
)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-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 "tetrasodium;[[[(2R,3R,4R,5R)-5
-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl
]oxy-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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl
)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-azanyl-2-chloranyl-purin
-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanid
yl-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 "tetrasodium;[[[(2R,3R,4R,5R)-5-(6-amino-2-chloro-purin-9-y
l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosp
horyl] 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/C10H15ClN5O13P3.4Na/c11-10-14-7(12)4-8(15-10)16(2
-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h2-3,5-6
,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21);;;;/q;4*+1/p-4/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 "JGKMWMQAWOVZHJ-REIWBCNDSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.8845512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H11ClN5Na4O13P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "629.55"
},
{
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(N=C(N=C2N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(
=O)([O-])[O-])O)O)Cl)N.[Na+].[Na+].[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=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)([O-
])OP(=O)([O-])OP(=O)([O-])[O-])O)O)Cl)N.[Na+].[Na+].[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 { 29, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.8845512"
}
},
count {
heavy-atom 36,
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 5,
tautomers -1
}
}
}