PC-Compounds ::= {
{
id {
id cid 69964051
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
10,
13,
11,
39,
12,
40,
15,
43,
10,
16,
20,
14,
22,
38,
18,
20,
16,
25,
19,
25,
11,
28,
12,
29,
13,
30,
15,
31,
17,
19,
32,
33,
34,
18,
21,
35,
36,
19,
37,
22,
23,
24,
26,
41,
27,
42,
44,
27,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 5,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 17,
bottom 19,
below 32,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 64685, 10, -4 },
{ 39306, 10, -4 },
{ 52124, 10, -4 },
{ 81932, 10, -4 },
{ 52063, 10, -4 },
{ 25893, 10, -4 },
{ 52063, 10, -4 },
{ 3394, 10, -3 },
{ 2528, 10, -3 },
{ 5517, 10, -3 },
{ 49306, 10, -4 },
{ 55198, 10, -4 },
{ 64703, 10, -4 },
{ 3394, 10, -3 },
{ 72803, 10, -4 },
{ 42601, 10, -4 },
{ 41988, 10, -4 },
{ 42601, 10, -4 },
{ 3394, 10, -3 },
{ 57899, 10, -4 },
{ 3894, 10, -3 },
{ 2894, 10, -3 },
{ 4394, 10, -3 },
{ 2394, 10, -3 },
{ 2528, 10, -3 },
{ 3894, 10, -3 },
{ 2894, 10, -3 },
{ 49044, 10, -4 },
{ 46482, 10, -4 },
{ 49076, 10, -4 },
{ 70222, 10, -4 },
{ 39464, 10, -4 },
{ 68351, 10, -4 },
{ 76279, 10, -4 },
{ 4508, 10, -3 },
{ 47657, 10, -4 },
{ 64099, 10, -4 },
{ 2, 10, 0 },
{ 36215, 10, -4 },
{ 5628, 10, -3 },
{ 5014, 10, -3 },
{ 1774, 10, -3 },
{ 86954, 10, -4 },
{ 19911, 10, -4 },
{ 4204, 10, -3 },
{ 2584, 10, -3 }
},
y {
{ -23011, 10, -4 },
{ -28055, 10, -4 },
{ -45634, 10, -4 },
{ -34792, 10, -4 },
{ -10432, 10, -4 },
{ 23451, 10, -4 },
{ 5662, 10, -4 },
{ -12385, 10, -4 },
{ 2615, 10, -4 },
{ -19937, 10, -4 },
{ -28038, 10, -4 },
{ -36118, 10, -4 },
{ -33011, 10, -4 },
{ 17615, 10, -4 },
{ -38875, 10, -4 },
{ -7385, 10, -4 },
{ 23451, 10, -4 },
{ 2615, 10, -4 },
{ 7615, 10, -4 },
{ -2385, 10, -4 },
{ 32913, 10, -4 },
{ 32913, 10, -4 },
{ 41574, 10, -4 },
{ 41574, 10, -4 },
{ -7385, 10, -4 },
{ 50234, 10, -4 },
{ 50234, 10, -4 },
{ -18978, 10, -4 },
{ -22518, 10, -4 },
{ -37098, 10, -4 },
{ -30187, 10, -4 },
{ 14798, 10, -4 },
{ -4319, 10, -3 },
{ -44009, 10, -4 },
{ 18077, 10, -4 },
{ 25962, 10, -4 },
{ -2385, 10, -4 },
{ 21525, 10, -4 },
{ -3343, 10, -3 },
{ -50234, 10, -4 },
{ 41574, 10, -4 },
{ 41574, 10, -4 },
{ -38427, 10, -4 },
{ -10485, 10, -4 },
{ 55603, 10, -4 },
{ 55603, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
16,
18,
21,
21,
22,
23,
24,
26
},
aid2 {
16,
20,
18,
20,
16,
25,
19,
25,
5,
2,
3,
15,
19,
18,
19,
22,
23,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 542, 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 8
},
{
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 3
},
{
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
0000000000005801FC00001E00100800000C3CE19F0635F0BFCC1600A0032663640082802D3112
A009D8A03874988B7822C0D9D19E64086F9002DBC827F0B0C20E00000000000200000000000000
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)-2-(hydroxymethyl)-5-(6-indolin-2-ylpurin-9-y
l)tetrahydrofuran-3,4-diol"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydro-1H-indol-2-yl)-9-purinyl]-
5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydr
o-1H-indol-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydro-1H-indol-2-yl)purin-9-yl]-
5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydro-1H-indol-2-yl)purin-9-yl]-
5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,3R,4S,5R)-2-(6-indolin-2-ylpurin-9-yl)-5-methylol-tetr
ahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H19N5O4/c24-6-12-15(25)16(26)18(27-12)23-8-21-
14-13(19-7-20-17(14)23)11-5-9-3-1-2-4-10(9)22-11/h1-4,7-8,11-12,15-16,18,22,24
-26H,5-6H2/t11?,12-,15-,16-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYFVYCKTYXVQOG-DGLLAIQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.14370410"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(NC2=CC=CC=C21)C3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)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 "C1C(NC2=CC=CC=C21)C3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]
([C@H](O5)CO)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 { 126, 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 "369.14370410"
}
},
count {
heavy-atom 27,
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
}
}
}