PC-Compounds ::= {
{
id {
id cid 11972577
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
33,
33,
34,
35
},
aid2 {
22,
47,
23,
48,
29,
30,
27,
56,
28,
57,
31,
33,
61,
36,
19,
24,
25,
25,
26,
24,
32,
49,
15,
30,
34,
31,
32,
32,
59,
60,
35,
34,
35,
36,
62,
63,
19,
20,
22,
37,
21,
38,
21,
23,
39,
40,
41,
42,
43,
44,
45,
26,
46,
31,
28,
29,
50,
30,
51,
33,
52,
53,
54,
55,
58,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 20,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 21,
bottom 18,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 23,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 28,
bottom 29,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 5,
top 30,
bottom 27,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 27,
bottom 33,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 12,
bottom 28,
below 53,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 69785, 10, -4 },
{ 44741, 10, -4 },
{ 448, 10, -2 },
{ 25832, 10, -4 },
{ 19109, 10, -4 },
{ 2269, 10, -3 },
{ 57533, 10, -4 },
{ 57533, 10, -4 },
{ 40812, 10, -4 },
{ 40812, 10, -4 },
{ 2269, 10, -3 },
{ 3671, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 448, 10, -2 },
{ 3171, 10, -3 },
{ 4352, 10, -3 },
{ 52837, 10, -4 },
{ 43919, 10, -4 },
{ 48312, 10, -4 },
{ 39394, 10, -4 },
{ 62342, 10, -4 },
{ 51419, 10, -4 },
{ 3135, 10, -3 },
{ 46648, 10, -4 },
{ 3135, 10, -3 },
{ 3171, 10, -3 },
{ 28619, 10, -4 },
{ 4171, 10, -3 },
{ 3671, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 47587, 10, -4 },
{ 28619, 10, -4 },
{ 4171, 10, -3 },
{ 47587, 10, -4 },
{ 53313, 10, -4 },
{ 37737, 10, -4 },
{ 54494, 10, -4 },
{ 36589, 10, -4 },
{ 33865, 10, -4 },
{ 59422, 10, -4 },
{ 67221, 10, -4 },
{ 56888, 10, -4 },
{ 55244, 10, -4 },
{ 52848, 10, -4 },
{ 75678, 10, -4 },
{ 46667, 10, -4 },
{ 2269, 10, -3 },
{ 25586, 10, -4 },
{ 27649, 10, -4 },
{ 47833, 10, -4 },
{ 31185, 10, -4 },
{ 42015, 10, -4 },
{ 49296, 10, -4 },
{ 28354, 10, -4 },
{ 14501, 10, -4 },
{ 22723, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 61177, 10, -4 },
{ 47164, 10, -4 },
{ 37354, 10, -4 }
},
y {
{ 142705, 10, -4 },
{ 164999, 10, -4 },
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 97056, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 125104, 10, -4 },
{ 109009, 10, -4 },
{ 127056, 10, -4 },
{ 39438, 10, -4 },
{ 112056, 10, -4 },
{ 127056, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 139133, 10, -4 },
{ 134609, 10, -4 },
{ 148051, 10, -4 },
{ 143527, 10, -4 },
{ 136027, 10, -4 },
{ 157556, 10, -4 },
{ 122056, 10, -4 },
{ 117056, 10, -4 },
{ 112056, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 107056, 10, -4 },
{ 122056, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 62917, 10, -4 },
{ 132952, 10, -4 },
{ 134133, 10, -4 },
{ 148527, 10, -4 },
{ 149056, 10, -4 },
{ 140721, 10, -4 },
{ 130557, 10, -4 },
{ 132201, 10, -4 },
{ 154636, 10, -4 },
{ 162435, 10, -4 },
{ 117056, 10, -4 },
{ 140779, 10, -4 },
{ 170893, 10, -4 },
{ 133256, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 123956, 10, -4 },
{ 133256, 10, -4 },
{ 1989, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
16,
16,
18,
19,
20,
24,
26,
27,
28,
29,
30
},
aid2 {
24,
25,
25,
26,
24,
32,
15,
34,
31,
32,
35,
34,
35,
22,
9,
23,
26,
31,
4,
5,
33,
12
}
}
}
}
}
},
charge 0,
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 { 719, 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 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 8
},
{
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 '00000371E07BFC00000000000000000000000000600162C480002000
0000000000004001E000001E00180800000D3CE1970605B017CC1600AA010771740090802F1790
A0155001A8544083580A40C8201E40800F0802D30061F070020A80000000000000000000000000
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 "2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H
-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2
-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H
-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,
4-triazole-3-carboxamide"
},
{
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 "2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxy
methyl)cyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxami
de"
},
{
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 "2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H
-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,
4-triazole-3-carboxamide"
},
{
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 "2-azanyl-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3
H-purin-6-one;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]
-1,2,4-triazole-3-carboxamide"
},
{
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 "2-amino-9-[(1S,2R,3S)-2,3-dimethylolcyclobutyl]-3H-purin-6
-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-tri
azole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H15N5O3.C8H12N4O5/c12-11-14-9-8(10(19)15-11)13
-4-16(9)7-1-5(2-17)6(7)3-18;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h4-7
,17-18H,1-3H2,(H3,12,14,15,19);2-5,8,13-15H,1H2,(H2,9,16)/t5-,6-,7+;3-,4-,5-,8
-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYFJOYSADTUCSG-KYLLLTEJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.19825885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H27N9O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C1N2C=NC3=C2NC(=NC3=O)N)CO)CO.C1=NC(=NN1C2C(C(C(O2)C
O)O)O)C(=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[C@@H]([C@H]([C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)CO.C1=NC(=NN
1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=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 { 27, 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 "509.19825885"
}
},
count {
heavy-atom 36,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}