PC-Compounds ::= {
{
id {
id cid 24867484
},
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
},
element {
cl,
s,
p,
na,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
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
},
charge {
{
aid 4,
value 1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
3,
4,
5,
5,
6,
7,
8,
8,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
23,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
22,
26,
6,
7,
9,
10,
9,
17,
19,
16,
20,
18,
38,
19,
21,
22,
22,
23,
21,
25,
24,
25,
24,
40,
41,
17,
18,
32,
20,
33,
19,
34,
35,
36,
37,
23,
24,
39,
27,
28,
29,
42,
30,
43,
31,
44,
31,
45
},
order {
single,
single,
single,
single,
single,
single,
double,
ionic,
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 18,
bottom 17,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 16,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 16,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 11,
below 35,
parity counterclockwise,
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
},
conformers {
{
x {
{ 107062, 10, -4 },
{ 80348, 10, -4 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 61783, 10, -4 },
{ 4366, 10, -3 },
{ 35, 10, -1 },
{ 64889, 10, -4 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 77619, 10, -4 },
{ 92917, 10, -4 },
{ 81393, 10, -4 },
{ 98341, 10, -4 },
{ 109908, 10, -4 },
{ 5232, 10, -3 },
{ 5232, 10, -3 },
{ 61783, 10, -4 },
{ 67619, 10, -4 },
{ 4366, 10, -3 },
{ 83455, 10, -4 },
{ 83455, 10, -4 },
{ 9296, 10, -3 },
{ 100403, 10, -4 },
{ 88836, 10, -4 },
{ 87027, 10, -4 },
{ 96812, 10, -4 },
{ 8392, 10, -3 },
{ 10349, 10, -3 },
{ 90599, 10, -4 },
{ 100384, 10, -4 },
{ 5322, 10, -3 },
{ 5322, 10, -3 },
{ 67908, 10, -4 },
{ 70436, 10, -4 },
{ 39675, 10, -4 },
{ 47646, 10, -4 },
{ 60749, 10, -4 },
{ 87557, 10, -4 },
{ 114523, 10, -4 },
{ 111187, 10, -4 },
{ 98738, 10, -4 },
{ 77853, 10, -4 },
{ 109557, 10, -4 },
{ 88672, 10, -4 }
},
y {
{ -35918, 10, -4 },
{ -6146, 10, -4 },
{ 16407, 10, -4 },
{ 7747, 10, -4 },
{ 336, 10, -3 },
{ 21407, 10, -4 },
{ 6407, 10, -4 },
{ 28959, 10, -4 },
{ 16407, 10, -4 },
{ 25067, 10, -4 },
{ 11407, 10, -4 },
{ 6407, 10, -4 },
{ 29239, 10, -4 },
{ 32811, 10, -4 },
{ 19919, 10, -4 },
{ 16407, 10, -4 },
{ 6407, 10, -4 },
{ 19454, 10, -4 },
{ 11407, 10, -4 },
{ 1407, 10, -4 },
{ 19454, 10, -4 },
{ 336, 10, -3 },
{ 16348, 10, -4 },
{ 23026, 10, -4 },
{ 35918, 10, -4 },
{ -13589, 10, -4 },
{ -11526, 10, -4 },
{ -23094, 10, -4 },
{ -1897, 10, -3 },
{ -30537, 10, -4 },
{ -28475, 10, -4 },
{ 24859, 10, -4 },
{ -2045, 10, -4 },
{ 20416, 10, -4 },
{ 5884, 10, -4 },
{ -3343, 10, -4 },
{ -3343, 10, -4 },
{ 33574, 10, -4 },
{ 41984, 10, -4 },
{ 2406, 10, -3 },
{ 13853, 10, -4 },
{ -5633, 10, -4 },
{ -24372, 10, -4 },
{ -17691, 10, -4 },
{ -3643, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
14,
14,
16,
17,
18,
19,
21,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
21,
22,
22,
23,
21,
25,
24,
25,
32,
33,
8,
11,
23,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 699, 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 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 2
},
{
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 '00000371C07BB8224400000000000000000000000001624000003C48
8000000000005801FC00001E0610082000081EE1D72635F1BF4C1718A0412663648082D02D711D
B009D8382856988B7822E1DB509E64082F8002DB8827F030020000020000000000000004000000
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 "sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfan
yl-purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaph
osphinin-7-ol"
},
{
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 "sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]
-9-purinyl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosp
horin-7-ol"
},
{
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 "sodium;(4aR,6S,7S,7a
S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol"
},
{
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 "sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfan
ylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxapho
sphinin-7-ol"
},
{
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 "sodium;(4aR,6S,7S,7aS)-6-[6-azanyl-8-(4-chlorophenyl)sulfa
nyl-purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-
d][1,3,2]dioxaphosphinin-7-ol"
},
{
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 "sodium;(4aR,6S,7S,7aS)-6-[6-amino-8-[(4-chlorophenyl)thio]
purin-9-yl]-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphos
phorin-7-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-1
3(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-
12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11+,12-,15+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YIJFVHMIFGLKQL-ICPFZEBASA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.9988633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H14ClN5NaO6PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)
(O1)[O-].[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[C@@H]2[C@H]([C@@H]([C@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(
C=C5)Cl)N)O)OP(=O)(O1)[O-].[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 { 183, 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 "492.9988633"
}
},
count {
heavy-atom 31,
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
}
}
}