PC-Compounds ::= {
{
id {
id cid 41211
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
23
},
aid2 {
3,
6,
7,
8,
16,
17,
14,
15,
30,
18,
32,
34,
35,
16,
19,
20,
20,
21,
19,
23,
22,
23,
22,
36,
37,
15,
17,
24,
16,
25,
26,
18,
27,
28,
29,
21,
31,
22,
33
},
order {
single,
single,
single,
double,
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 14,
above 3,
top 15,
bottom 17,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 14,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 9,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 14,
bottom 18,
below 27,
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,
34,
35,
36,
37
},
conformers {
{
x {
{ 53548, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 76651, 10, -4 },
{ 60252, 10, -4 },
{ 46128, 10, -4 },
{ 60968, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 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 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 81674, 10, -4 },
{ 14631, 10, -4 },
{ 58346, 10, -4 },
{ 40228, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 30224, 10, -4 },
{ 182, 10, -4 },
{ 22805, 10, -4 },
{ 5226, 10, -4 },
{ 11963, 10, -4 },
{ 37644, 10, -4 },
{ 36929, 10, -4 },
{ 2352, 10, -3 },
{ -12397, 10, -4 },
{ -28492, 10, -4 },
{ -10444, 10, -4 },
{ -25444, 10, -4 },
{ -40444, 10, -4 },
{ 13289, 10, -4 },
{ 5209, 10, -4 },
{ -2892, 10, -4 },
{ 10182, 10, -4 },
{ 16046, 10, -4 },
{ -15444, 10, -4 },
{ -20444, 10, -4 },
{ -25444, 10, -4 },
{ -30444, 10, -4 },
{ -15444, 10, -4 },
{ 17665, 10, -4 },
{ 10738, 10, -4 },
{ -7283, 10, -4 },
{ 7358, 10, -4 },
{ 2118, 10, -3 },
{ 2036, 10, -3 },
{ 10601, 10, -4 },
{ -20444, 10, -4 },
{ 15598, 10, -4 },
{ -12344, 10, -4 },
{ 43544, 10, -4 },
{ 35023, 10, -4 },
{ -43544, 10, -4 },
{ -43544, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
3,
4,
9,
18,
21,
22
}
}
}
}
}
},
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 { 481, 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 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C073B8020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxym
ethyl)tetrahydrofuran-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxym
ethyl)-3-oxolanyl] dihydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(6-aminopurin
-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxym
ethyl)oxolan-3-yl] dihydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-o
xidanyl-oxolan-3-yl] dihydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-methylol-tetrahyd
rofuran-3-yl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17
)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,2
0)/t4-,6-,7-,10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LNQVTSROQXJCDD-KQYNXXCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -27, 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 "347.06308480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H14N5O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)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=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=
O)(O)O)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 "2021.10.14"
},
value fval { 186, 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 "347.06308480"
}
},
count {
heavy-atom 23,
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 1,
tautomers -1
}
}
}