PC-Compounds ::= {
{
id {
id cid 69875265
},
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,
38,
39,
40,
41,
42,
43,
44,
45
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
26
},
aid2 {
5,
6,
7,
8,
15,
18,
16,
36,
17,
38,
20,
44,
45,
15,
22,
23,
23,
24,
21,
39,
40,
22,
26,
25,
26,
25,
42,
43,
16,
19,
17,
27,
18,
28,
20,
29,
21,
30,
31,
32,
33,
34,
35,
24,
37,
25,
41
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 9,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 16,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 20,
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,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 2808, 10, -3 },
{ 4316, 10, -3 },
{ 68557, 10, -4 },
{ 558, 10, -2 },
{ 3616, 10, -3 },
{ 2, 10, 0 },
{ 33972, 10, -4 },
{ 22188, 10, -4 },
{ 49559, 10, -4 },
{ 49559, 10, -4 },
{ 77968, 10, -4 },
{ 31436, 10, -4 },
{ 22776, 10, -4 },
{ 31436, 10, -4 },
{ 52665, 10, -4 },
{ 58557, 10, -4 },
{ 52693, 10, -4 },
{ 43178, 10, -4 },
{ 60745, 10, -4 },
{ 35098, 10, -4 },
{ 69888, 10, -4 },
{ 40096, 10, -4 },
{ 55395, 10, -4 },
{ 40096, 10, -4 },
{ 31436, 10, -4 },
{ 22776, 10, -4 },
{ 61382, 10, -4 },
{ 48317, 10, -4 },
{ 37648, 10, -4 },
{ 56278, 10, -4 },
{ 64203, 10, -4 },
{ 29141, 10, -4 },
{ 3237, 10, -3 },
{ 74355, 10, -4 },
{ 6643, 10, -3 },
{ 71666, 10, -4 },
{ 61595, 10, -4 },
{ 51659, 10, -4 },
{ 83636, 10, -4 },
{ 77309, 10, -4 },
{ 17407, 10, -4 },
{ 26067, 10, -4 },
{ 36806, 10, -4 },
{ 20659, 10, -4 },
{ 3146, 10, -3 }
},
y {
{ 30869, 10, -4 },
{ -858, 10, -4 },
{ 4098, 10, -4 },
{ 21721, 10, -4 },
{ 24977, 10, -4 },
{ 36761, 10, -4 },
{ 38949, 10, -4 },
{ 22789, 10, -4 },
{ -1347, 10, -3 },
{ -29565, 10, -4 },
{ -11697, 10, -4 },
{ -11517, 10, -4 },
{ -26517, 10, -4 },
{ -41517, 10, -4 },
{ -3965, 10, -4 },
{ 4115, 10, -4 },
{ 12216, 10, -4 },
{ 9142, 10, -4 },
{ -9857, 10, -4 },
{ 15034, 10, -4 },
{ -5805, 10, -4 },
{ -16517, 10, -4 },
{ -21517, 10, -4 },
{ -26517, 10, -4 },
{ -31517, 10, -4 },
{ -16517, 10, -4 },
{ 9635, 10, -4 },
{ 16607, 10, -4 },
{ 6337, 10, -4 },
{ -14156, 10, -4 },
{ -15003, 10, -4 },
{ 16753, 10, -4 },
{ 9466, 10, -4 },
{ -1506, 10, -4 },
{ -659, 10, -4 },
{ 9462, 10, -4 },
{ -21517, 10, -4 },
{ 26335, 10, -4 },
{ -9185, 10, -4 },
{ -17862, 10, -4 },
{ -13417, 10, -4 },
{ -44617, 10, -4 },
{ -44617, 10, -4 },
{ 42926, 10, -4 },
{ 44617, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
12,
13,
13,
15,
16,
17,
18,
22,
24
},
aid2 {
22,
23,
23,
24,
22,
26,
25,
26,
19,
3,
4,
20,
24,
25
}
}
}
}
}
},
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 { 554, 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 12
},
{
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 6
},
{
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 6
},
{
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 '00000371E073B8020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A00150A028541083580240C8401E44080F1002D30021F0F0270000000000000000000000000000
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,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-
dihydroxy-tetrahydrofuran-2-yl]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 "[(2R,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-
dihydroxy-2-oxolanyl]methyl 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 "[(2R,3S,4R,5R)-5-(2-aminoethyl
)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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 "[(2R,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-
dihydroxyoxolan-2-yl]methyl 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 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(2-azanylethyl)-3,4
-bis(oxidanyl)oxolan-2-yl]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 "[(2R,3S,4R,5R)-5-adenin-9-yl-5-(2-aminoethyl)-3,4-dihydrox
y-tetrahydrofuran-2-yl]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/C12H19N6O7P/c13-2-1-12(18-5-17-7-10(14)15-4-16-11
(7)18)9(20)8(19)6(25-12)3-24-26(21,22)23/h4-6,8-9,19-20H,1-3,13H2,(H2,14,15,16
)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDNKTAKJRONITP-WOUKDFQISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -66, 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 "390.10528396"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H19N6O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.29"
},
{
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)C3(C(C(C(O3)COP(=O)(O)O)O)O)CCN)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)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O)O)O)CCN)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 { 212, 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 "390.10528396"
}
},
count {
heavy-atom 26,
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
}
}
}