PC-Compounds ::= {
{
id {
id cid 25245584
},
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
},
element {
o,
o,
o,
n,
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,
h,
h,
h,
h
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
17,
19
},
aid2 {
12,
13,
11,
29,
14,
31,
10,
24,
25,
26,
13,
15,
16,
16,
17,
15,
19,
18,
19,
18,
33,
34,
11,
12,
20,
13,
21,
14,
22,
23,
27,
28,
17,
30,
18,
32
},
order {
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 11,
bottom 12,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 11,
below 23,
parity any,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 37066, 10, -4 },
{ 67523, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 59405, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 46844, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 58463, 10, -4 },
{ 64934, 10, -4 },
{ 43795, 10, -4 },
{ 54266, 10, -4 },
{ 72545, 10, -4 },
{ 63887, 10, -4 },
{ 71158, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 66826, 10, -4 },
{ 58819, 10, -4 },
{ 3516, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 1158, 10, -3 },
{ 662, 10, -4 },
{ 31272, 10, -4 },
{ 22418, 10, -4 },
{ -6025, 10, -4 },
{ -2212, 10, -3 },
{ -4072, 10, -4 },
{ -19072, 10, -4 },
{ -34072, 10, -4 },
{ 16554, 10, -4 },
{ 6554, 10, -4 },
{ 1966, 10, -3 },
{ 348, 10, -3 },
{ 29176, 10, -4 },
{ -9072, 10, -4 },
{ -14072, 10, -4 },
{ -19072, 10, -4 },
{ -24072, 10, -4 },
{ -9072, 10, -4 },
{ 22679, 10, -4 },
{ 9359, 10, -4 },
{ 20641, 10, -4 },
{ -911, 10, -4 },
{ 26053, 10, -4 },
{ 2744, 10, -3 },
{ 17396, 10, -4 },
{ 30029, 10, -4 },
{ 35372, 10, -4 },
{ -5503, 10, -4 },
{ -14072, 10, -4 },
{ 37172, 10, -4 },
{ -5972, 10, -4 },
{ -37172, 10, -4 },
{ -37172, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
12,
13,
15,
17
},
aid2 {
15,
16,
16,
17,
15,
19,
18,
19,
4,
2,
14,
5,
17,
18
}
}
}
}
}
},
charge 1,
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 { 334, 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 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 4
},
{
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 '00000371C073B0000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110
A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000
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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)
tetrahydrofuran-3-yl]ammonium"
},
{
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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)
-3-oxolanyl]ammonium"
},
{
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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(
hydroxymethyl)oxolan-3-yl]azanium"
},
{
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 "[(2S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)
oxolan-3-yl]azanium"
},
{
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,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidany
l-oxolan-3-yl]azanium"
},
{
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 "[(2S,4R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahydrofura
n-3-yl]ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(
12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5?,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 "ILDPUOKUEKVHIL-HOGMLXFGSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -13, 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 "267.12056336"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H15N6O3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "267.26"
},
{
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(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)[NH3+])O)N"
},
{
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(=C2C(=N1)N(C=N2)C3[C@@H](C([C@H](O3)CO)[NH3+])O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 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 "267.12056336"
}
},
count {
heavy-atom 19,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}