PC-Compounds ::= {
{
id {
id cid 57397751
},
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
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
14,
15,
12,
40,
13,
41,
16,
20,
20,
14,
17,
18,
18,
19,
17,
27,
24,
27,
28,
29,
51,
24,
53,
54,
13,
14,
34,
15,
35,
36,
16,
37,
38,
39,
19,
42,
24,
21,
22,
43,
44,
23,
45,
46,
25,
47,
48,
26,
29,
28,
30,
49,
31,
50,
32,
52,
33,
55,
33,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 14,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 6,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 16,
below 37,
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
},
conformers {
{
x {
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 83724, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 128669, 10, -4 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 84752, 10, -4 },
{ 9388, 10, -3 },
{ 10198, 10, -3 },
{ 111109, 10, -4 },
{ 2866, 10, -3 },
{ 119209, 10, -4 },
{ 128655, 10, -4 },
{ 2, 10, 0 },
{ 134533, 10, -4 },
{ 119218, 10, -4 },
{ 132723, 10, -4 },
{ 144478, 10, -4 },
{ 142668, 10, -4 },
{ 148546, 10, -4 },
{ 41201, 10, -4 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 90404, 10, -4 },
{ 98332, 10, -4 },
{ 105456, 10, -4 },
{ 97528, 10, -4 },
{ 107633, 10, -4 },
{ 115561, 10, -4 },
{ 14631, 10, -4 },
{ 114202, 10, -4 },
{ 130575, 10, -4 },
{ 129078, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 148123, 10, -4 },
{ 14519, 10, -3 },
{ 154712, 10, -4 }
},
y {
{ 18, 10, -2 },
{ 6844, 10, -4 },
{ 24422, 10, -4 },
{ 1358, 10, -3 },
{ 29391, 10, -4 },
{ -10779, 10, -4 },
{ -26874, 10, -4 },
{ -8826, 10, -4 },
{ -23826, 10, -4 },
{ 36026, 10, -4 },
{ -38826, 10, -4 },
{ 6826, 10, -4 },
{ 14906, 10, -4 },
{ -1274, 10, -4 },
{ 118, 10, -2 },
{ 17664, 10, -4 },
{ -13826, 10, -4 },
{ -18826, 10, -4 },
{ -23826, 10, -4 },
{ 19444, 10, -4 },
{ 15361, 10, -4 },
{ 21225, 10, -4 },
{ 17142, 10, -4 },
{ -28826, 10, -4 },
{ 23006, 10, -4 },
{ 19909, 10, -4 },
{ -13826, 10, -4 },
{ 28, 10, -1 },
{ 32946, 10, -4 },
{ 10774, 10, -4 },
{ 26954, 10, -4 },
{ 9729, 10, -4 },
{ 17819, 10, -4 },
{ 1307, 10, -4 },
{ 19283, 10, -4 },
{ -5666, 10, -4 },
{ 8976, 10, -4 },
{ 22798, 10, -4 },
{ 21978, 10, -4 },
{ 12219, 10, -4 },
{ 29023, 10, -4 },
{ -18826, 10, -4 },
{ 10227, 10, -4 },
{ 11047, 10, -4 },
{ 26359, 10, -4 },
{ 2554, 10, -3 },
{ 12008, 10, -4 },
{ 12827, 10, -4 },
{ -10726, 10, -4 },
{ 36591, 10, -4 },
{ 41926, 10, -4 },
{ 5758, 10, -4 },
{ -41926, 10, -4 },
{ -41926, 10, -4 },
{ 3197, 10, -3 },
{ 4065, 10, -4 },
{ 17171, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
17,
19,
25,
25,
26,
26,
28,
30,
31,
32
},
aid2 {
17,
18,
18,
19,
17,
27,
24,
27,
28,
29,
2,
3,
6,
16,
19,
24,
26,
29,
28,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 688, 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 9
},
{
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 8
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C1CE19F063DF8FFCD9600A80336F76C0082802D3112
A009D9A13874988B78F2C0D9D19E64086F9002DBC827F8F8FA8E80000000000200000000000000
040000000000000000'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-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl 4-(1H-indol-3-yl)butanoate"
},
{
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 "4-(1H-indol-3-yl)butanoic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester"
},
{
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-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(1H-indol-3-yl)butanoate"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methyl 4-(1H-indol-3-yl)butanoate"
},
{
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)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl 4-(1H-indol-3-yl)butanoate"
},
{
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 "4-(1H-indol-3-yl)butyric acid
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N6O5/c23-20-17-21(26-10-25-20)28(11-27-17)2
2-19(31)18(30)15(33-22)9-32-16(29)7-3-4-12-8-24-14-6-2-1-5-13(12)14/h1-2,5-6,8
,10-11,15,18-19,22,24,30-31H,3-4,7,9H2,(H2,23,25,26)/t15-,18-,19-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NSTYWSQXJPORMG-CIVUBGFFSA-N"
},
{
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 "452.18081789"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCCC(=O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C
54)N)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=CC=C2C(=C1)C(=CN2)CCCC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O
3)N4C=NC5=C(N=CN=C54)N)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 { 161, 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 "452.18081789"
}
},
count {
heavy-atom 33,
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
}
}
}