PC-Compounds ::= {
{
id {
id cid 73087
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
19
},
aid2 {
9,
27,
10,
28,
14,
31,
8,
13,
15,
15,
16,
18,
19,
18,
32,
33,
9,
12,
20,
10,
21,
11,
22,
12,
14,
23,
16,
17,
24,
25,
26,
18,
19,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 22,
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
},
conformers {
{
x {
{ 67485, 10, -4 },
{ 67523, 10, -4 },
{ 53548, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 3732, 10, -3 },
{ 46844, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54266, 10, -4 },
{ 64934, 10, -4 },
{ 64942, 10, -4 },
{ 37826, 10, -4 },
{ 43035, 10, -4 },
{ 41364, 10, -4 },
{ 58819, 10, -4 },
{ 73154, 10, -4 },
{ 73182, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 51642, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ -2, 10, -1 },
{ 19756, 10, -4 },
{ 33934, 10, -4 },
{ -8687, 10, -4 },
{ -24782, 10, -4 },
{ -21734, 10, -4 },
{ -36734, 10, -4 },
{ 818, 10, -4 },
{ 3892, 10, -4 },
{ 13892, 10, -4 },
{ 16999, 10, -4 },
{ 8919, 10, -4 },
{ -11734, 10, -4 },
{ 26514, 10, -4 },
{ -16734, 10, -4 },
{ -21734, 10, -4 },
{ -6734, 10, -4 },
{ -26734, 10, -4 },
{ -11734, 10, -4 },
{ -3573, 10, -4 },
{ 6697, 10, -4 },
{ 11068, 10, -4 },
{ 8929, 10, -4 },
{ 31407, 10, -4 },
{ 23613, 10, -4 },
{ -16734, 10, -4 },
{ 512, 10, -4 },
{ 17224, 10, -4 },
{ -534, 10, -4 },
{ -8634, 10, -4 },
{ 39834, 10, -4 },
{ -39834, 10, -4 },
{ -39834, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
8,
9,
10,
13,
13,
16,
17
},
aid2 {
13,
15,
15,
16,
18,
19,
4,
1,
2,
16,
17,
18,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 378, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371C073B0000000000000000000000000000001620000002C00
0000000000005801F800001E00100800000C3CE196063DF0B74C1200A0033667640082802D3112
A009D8203874988B7CE2C0D9D19474086FC002D9D827D050030000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydrox
ymethyl)cyclopent-3-ene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-amino-1-imidazo[4,5-c]pyridinyl)-3-(hydrox
ymethyl)cyclopent-3-ene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]py
ridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydrox
ymethyl)cyclopent-3-ene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydro
xymethyl)cyclopent-3-ene-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-methylo
l-cyclopent-3-ene-1,2-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4
-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OMKHWTRUYNAGFG-IEBDPFPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.10659032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H14N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 117, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.10659032"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}