PC-Compounds ::= {
{
id {
id cid 70789226
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19
},
aid2 {
10,
13,
11,
27,
12,
28,
14,
31,
18,
33,
10,
15,
16,
15,
19,
30,
16,
17,
18,
19,
11,
20,
12,
21,
13,
22,
14,
23,
24,
25,
17,
26,
18,
29,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 6,
bottom 11,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 13,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 14,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 9,
bottom 17,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 67523, 10, -4 },
{ 53548, 10, -4 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 49889, 10, -4 },
{ 59405, 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 },
{ 54266, 10, -4 },
{ 64934, 10, -4 },
{ 64942, 10, -4 },
{ 43795, 10, -4 },
{ 43035, 10, -4 },
{ 41364, 10, -4 },
{ 58819, 10, -4 },
{ 73154, 10, -4 },
{ 73182, 10, -4 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 51642, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 8919, 10, -4 },
{ -2, 10, -1 },
{ 19756, 10, -4 },
{ 33934, 10, -4 },
{ -36734, 10, -4 },
{ -8687, 10, -4 },
{ -6734, 10, -4 },
{ -24782, 10, -4 },
{ -21734, 10, -4 },
{ 818, 10, -4 },
{ 3892, 10, -4 },
{ 13892, 10, -4 },
{ 16999, 10, -4 },
{ 26514, 10, -4 },
{ -11734, 10, -4 },
{ -16734, 10, -4 },
{ -21734, 10, -4 },
{ -26734, 10, -4 },
{ -11734, 10, -4 },
{ -3573, 10, -4 },
{ 6697, 10, -4 },
{ 11068, 10, -4 },
{ 17979, 10, -4 },
{ 31407, 10, -4 },
{ 23613, 10, -4 },
{ -16734, 10, -4 },
{ 512, 10, -4 },
{ 17224, 10, -4 },
{ -29834, 10, -4 },
{ -534, 10, -4 },
{ 39834, 10, -4 },
{ -8634, 10, -4 },
{ -39834, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
wedge-up
},
aid1 {
6,
6,
8,
8,
10,
11,
12,
13,
15,
18
},
aid2 {
15,
16,
16,
17,
6,
2,
3,
14,
17,
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 37, 10, 1 }
},
{
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 7
},
{
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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371C073B8000000000000000000000000000001624000002000
00000000000040018000001E0010080000081CE1960605B017CC1600A0010661640480802D1110
A0015080385C00835C0240C8001E40000F0002D31020F030020000000000000000000000000000
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 "(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(
hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
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 "(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(
hydroxymethyl)oxolane-3,4-diol"
},
{
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 "(2R,3R,4R,5S)-2-[(6R)-6
-hydroxy-3,6-dihydropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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 "(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-(
hydroxymethyl)oxolane-3,4-diol"
},
{
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 "(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[(6R)-6-oxidanyl-3,6-dih
ydropurin-9-yl]oxolane-3,4-diol"
},
{
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 "(2R,3R,4R,5S)-2-[(6R)-6-hydroxy-3,6-dihydropurin-9-yl]-5-m
ethylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(
14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7+,9+,10+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WGRXVKRHIMUTPD-DGCCPWOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "270.09641956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H14N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "270.24"
},
{
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(C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=N[C@@H](C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)
O)O)O"
},
{
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 { 132, 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 "270.09641956"
}
},
count {
heavy-atom 19,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}