PC-Compounds ::= {
{
id {
id cid 70611787
},
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
},
element {
p,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23
},
aid2 {
5,
7,
8,
9,
16,
17,
14,
29,
15,
30,
18,
18,
32,
35,
36,
17,
19,
20,
20,
21,
19,
23,
22,
23,
15,
16,
24,
17,
25,
18,
26,
27,
28,
21,
31,
22,
33,
34
},
order {
single,
single,
single,
double,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 10,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 6,
bottom 16,
below 28,
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,
35,
36
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 66495, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 59422, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 64942, 10, -4 },
{ 54266, 10, -4 },
{ 61863, 10, -4 },
{ 40781, 10, -4 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 71517, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 98512, 10, -4 },
{ 88084, 10, -4 }
},
y {
{ 18234, 10, -4 },
{ 59, 10, -3 },
{ 23212, 10, -4 },
{ 5634, 10, -4 },
{ 12371, 10, -4 },
{ 26401, 10, -4 },
{ 24098, 10, -4 },
{ 10134, 10, -4 },
{ 26335, 10, -4 },
{ -11989, 10, -4 },
{ -28084, 10, -4 },
{ -10036, 10, -4 },
{ -25036, 10, -4 },
{ 13696, 10, -4 },
{ 5617, 10, -4 },
{ 1059, 10, -3 },
{ -2484, 10, -4 },
{ 16454, 10, -4 },
{ -15036, 10, -4 },
{ -20036, 10, -4 },
{ -25036, 10, -4 },
{ -30036, 10, -4 },
{ -15036, 10, -4 },
{ 18073, 10, -4 },
{ 11146, 10, -4 },
{ 7766, 10, -4 },
{ -6875, 10, -4 },
{ 18985, 10, -4 },
{ 24512, 10, -4 },
{ 11009, 10, -4 },
{ -20036, 10, -4 },
{ 30036, 10, -4 },
{ -36236, 10, -4 },
{ -11936, 10, -4 },
{ 21567, 10, -4 },
{ 4474, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
21
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
3,
4,
18,
10,
6,
21,
22
}
}
}
}
}
},
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 { 48, 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 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 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 4
},
{
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 '00000371C073BC020000000000000000000000000001624000002C00
0000000000005801F800001E0000082000081CF197072DF8BF0C1710A0411667648080802D1112
A001502038741083588240C8401E44080F0002D30020F030020000000000000000000000000000
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,3S,4S,5R)-3,4-dihydroxy-5-purin-9-yl-tetrahydrofuran
-2-yl]-hydroxy-methyl] dihydrogen 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 "[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(9-purinyl)-2-oxolanyl]-hy
droxymethyl] dihydrogen 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 "[[(2S,3S,4S,5R)-3,4-dihydroxy-
5-purin-9-yloxolan-2-yl]-hydroxymethyl] dihydrogen 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 "[[(2S,3S,4S,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]-hyd
roxymethyl] dihydrogen 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 "[[(2S,3S,4S,5R)-3,4-bis(oxidanyl)-5-purin-9-yl-oxolan-2-yl
]-oxidanyl-methyl] dihydrogen 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 "[[(2S,3S,4S,5R)-3,4-dihydroxy-5-purin-9-yl-tetrahydrofuran
-2-yl]-hydroxy-methyl] dihydrogen 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/C10H13N4O8P/c15-5-6(16)9(21-7(5)10(17)22-23(18,19
)20)14-3-13-4-1-11-2-12-8(4)14/h1-3,5-7,9-10,15-17H,(H2,18,19,20)/t5-,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 "WYQFXNJNMLCCER-SDFFSJINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -32, 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 "348.04710038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H13N4O8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)C(O)OP(=O)(O)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=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)C(O)OP(=O
)(O)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 { 18, 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 "348.04710038"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}