PC-Compounds ::= {
{
id {
id cid 69964002
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
9,
12,
10,
31,
13,
32,
9,
14,
15,
15,
16,
14,
19,
17,
19,
18,
21,
34,
10,
23,
11,
24,
12,
25,
26,
13,
27,
28,
29,
16,
30,
17,
18,
20,
33,
22,
35,
22,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 4,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 13,
below 27,
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
},
conformers {
{
x {
{ 64732, 10, -4 },
{ 39352, 10, -4 },
{ 71821, 10, -4 },
{ 52109, 10, -4 },
{ 52109, 10, -4 },
{ 33987, 10, -4 },
{ 25326, 10, -4 },
{ 25896, 10, -4 },
{ 55216, 10, -4 },
{ 49352, 10, -4 },
{ 55244, 10, -4 },
{ 64749, 10, -4 },
{ 72849, 10, -4 },
{ 42647, 10, -4 },
{ 57945, 10, -4 },
{ 42647, 10, -4 },
{ 33987, 10, -4 },
{ 33987, 10, -4 },
{ 25326, 10, -4 },
{ 42077, 10, -4 },
{ 28987, 10, -4 },
{ 38987, 10, -4 },
{ 59592, 10, -4 },
{ 46547, 10, -4 },
{ 4988, 10, -3 },
{ 57775, 10, -4 },
{ 70268, 10, -4 },
{ 78812, 10, -4 },
{ 75558, 10, -4 },
{ 64145, 10, -4 },
{ 36261, 10, -4 },
{ 76844, 10, -4 },
{ 19957, 10, -4 },
{ 2, 10, 0 },
{ 47973, 10, -4 },
{ 25342, 10, -4 },
{ 42631, 10, -4 }
},
y {
{ -13284, 10, -4 },
{ -18328, 10, -4 },
{ -39095, 10, -4 },
{ -705, 10, -4 },
{ 15389, 10, -4 },
{ -2658, 10, -4 },
{ 12342, 10, -4 },
{ 3322, 10, -3 },
{ -1021, 10, -3 },
{ -18311, 10, -4 },
{ -26391, 10, -4 },
{ -23284, 10, -4 },
{ -29148, 10, -4 },
{ 2342, 10, -4 },
{ 7342, 10, -4 },
{ 12342, 10, -4 },
{ 17342, 10, -4 },
{ 27342, 10, -4 },
{ 2342, 10, -4 },
{ 3322, 10, -3 },
{ 4273, 10, -3 },
{ 4273, 10, -3 },
{ -5819, 10, -4 },
{ -2384, 10, -3 },
{ -295, 10, -2 },
{ -3205, 10, -3 },
{ -2046, 10, -3 },
{ -30847, 10, -4 },
{ -23571, 10, -4 },
{ 7342, 10, -4 },
{ -23703, 10, -4 },
{ -4273, 10, -3 },
{ -758, 10, -4 },
{ 31304, 10, -4 },
{ 31304, 10, -4 },
{ 47746, 10, -4 },
{ 47746, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
12,
14,
16,
18,
20,
21
},
aid2 {
14,
15,
15,
16,
14,
19,
17,
19,
18,
21,
4,
2,
13,
16,
17,
20,
22,
22
}
}
}
}
}
},
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 { 401, 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 6
},
{
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 3
},
{
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 '00000371C073B000000000000000000000000000000162C480002C00
0000000000005801FE00001E0010080000081CE197063DF0BFCD9600A0013667640082802D3112
A009D9A03874988B78E2C0D9D19E64086D9002DBC827F0B0020000000000000000000000000000
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,3R,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-
yl]tetrahydrofuran-3-ol"
},
{
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,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)-9-purin
yl]-3-oxolanol"
},
{
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,5S)-5-(hydroxymethyl)-2-[6-(1<
I>H-pyrrol-2-yl)purin-9-yl]oxolan-3-ol"
},
{
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,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-
yl]oxolan-3-ol"
},
{
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,5S)-5-(hydroxymethyl)-2-[6-(1H-pyrrol-2-yl)purin-9-
yl]oxolan-3-ol"
},
{
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,5S)-5-methylol-2-[6-(1H-pyrrol-2-yl)purin-9-yl]tetr
ahydrofuran-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H15N5O3/c20-5-8-4-10(21)14(22-8)19-7-18-12-11(
9-2-1-3-15-9)16-6-17-13(12)19/h1-3,6-8,10,14-15,20-21H,4-5H2/t8-,10+,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGCIEWJFXGBBMH-LLHLLMPMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "301.11748936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "301.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(OC(C1O)N2C=NC3=C(N=CN=C32)C4=CC=CN4)CO"
},
{
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](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)C4=CC=CN4)CO"
},
{
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 { 109, 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 "301.11748936"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}