PC-Compounds ::= {
{
id {
id cid 69965992
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
11,
13,
10,
34,
12,
35,
14,
37,
11,
15,
16,
16,
17,
15,
23,
19,
21,
38,
18,
23,
11,
12,
28,
29,
13,
30,
14,
31,
32,
33,
17,
36,
18,
19,
20,
22,
39,
22,
24,
25,
40,
26,
41,
27,
42,
27,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 5,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
below 31,
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
},
conformers {
{
x {
{ 64685, 10, -4 },
{ 39306, 10, -4 },
{ 52124, 10, -4 },
{ 81932, 10, -4 },
{ 52063, 10, -4 },
{ 52063, 10, -4 },
{ 3394, 10, -3 },
{ 25893, 10, -4 },
{ 2528, 10, -3 },
{ 49306, 10, -4 },
{ 5517, 10, -3 },
{ 55198, 10, -4 },
{ 64703, 10, -4 },
{ 72803, 10, -4 },
{ 42601, 10, -4 },
{ 57899, 10, -4 },
{ 42601, 10, -4 },
{ 3394, 10, -3 },
{ 3394, 10, -3 },
{ 41988, 10, -4 },
{ 2894, 10, -3 },
{ 3894, 10, -3 },
{ 2528, 10, -3 },
{ 2394, 10, -3 },
{ 4394, 10, -3 },
{ 2894, 10, -3 },
{ 3894, 10, -3 },
{ 46482, 10, -4 },
{ 49044, 10, -4 },
{ 49076, 10, -4 },
{ 70222, 10, -4 },
{ 68351, 10, -4 },
{ 76279, 10, -4 },
{ 36215, 10, -4 },
{ 5628, 10, -3 },
{ 64099, 10, -4 },
{ 86954, 10, -4 },
{ 2, 10, 0 },
{ 47881, 10, -4 },
{ 19911, 10, -4 },
{ 1774, 10, -3 },
{ 5014, 10, -3 },
{ 2584, 10, -3 },
{ 4204, 10, -3 }
},
y {
{ -23011, 10, -4 },
{ -28055, 10, -4 },
{ -45634, 10, -4 },
{ -34792, 10, -4 },
{ -10432, 10, -4 },
{ 5662, 10, -4 },
{ -12385, 10, -4 },
{ 23451, 10, -4 },
{ 2615, 10, -4 },
{ -28038, 10, -4 },
{ -19937, 10, -4 },
{ -36118, 10, -4 },
{ -33011, 10, -4 },
{ -38875, 10, -4 },
{ -7385, 10, -4 },
{ -2385, 10, -4 },
{ 2615, 10, -4 },
{ 7615, 10, -4 },
{ 17615, 10, -4 },
{ 23451, 10, -4 },
{ 32913, 10, -4 },
{ 32913, 10, -4 },
{ -7385, 10, -4 },
{ 41574, 10, -4 },
{ 41574, 10, -4 },
{ 50234, 10, -4 },
{ 50234, 10, -4 },
{ -22518, 10, -4 },
{ -18978, 10, -4 },
{ -37098, 10, -4 },
{ -30187, 10, -4 },
{ -4319, 10, -3 },
{ -44009, 10, -4 },
{ -3343, 10, -3 },
{ -50234, 10, -4 },
{ -2385, 10, -4 },
{ -38427, 10, -4 },
{ 21525, 10, -4 },
{ 21525, 10, -4 },
{ -10485, 10, -4 },
{ 41574, 10, -4 },
{ 41574, 10, -4 },
{ 55603, 10, -4 },
{ 55603, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
15,
17,
19,
20,
21,
21,
22,
24,
25,
26
},
aid2 {
15,
16,
16,
17,
15,
23,
19,
21,
18,
23,
2,
5,
3,
14,
17,
18,
20,
22,
22,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 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 7
},
{
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
0000000000005801FE00001E00100800000C1CE19F0635F0FFCD9600A0032663640082802D3112
A009D9203874988B78E2C0D9D19E64086F9002DBC827F0B0C20E00000000000200000000000000
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-(1H-indol-2-yl)purin-
9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-2-yl)-9-pur
inyl]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,3S,4R,5R)-2-(hydroxymethyl
)-5-[6-(1H-indol-2-yl)purin-9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-2-yl)purin-
9-yl]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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1H-indol-2-yl)purin-
9-yl]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-(1H-indol-2-yl)purin-9-yl]-5-methylol-t
etrahydrofuran-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/C18H17N5O4/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/h1-5,7-8,12,15-16,18,22,24-26
H,6H2/t12-,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 "SPOIQYYBSFDIKP-HALQFCHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "367.12805404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
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=C(N2)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 "C1=CC=C2C(=C1)C=C(N2)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 { 129, 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 "367.12805404"
}
},
count {
heavy-atom 27,
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
}
}
}