PC-Compounds ::= {
{
id {
id cid 69963924
},
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
},
element {
o,
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,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
11,
13,
10,
30,
12,
31,
14,
33,
11,
15,
16,
16,
17,
15,
20,
18,
20,
19,
22,
35,
11,
12,
24,
25,
13,
26,
14,
27,
28,
29,
17,
32,
18,
19,
21,
34,
23,
36,
23,
37,
38
},
order {
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 5,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 14,
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,
38
},
conformers {
{
x {
{ 64732, 10, -4 },
{ 39352, 10, -4 },
{ 5217, 10, -3 },
{ 81978, 10, -4 },
{ 52109, 10, -4 },
{ 52109, 10, -4 },
{ 33987, 10, -4 },
{ 25326, 10, -4 },
{ 25896, 10, -4 },
{ 49352, 10, -4 },
{ 55216, 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 },
{ 46547, 10, -4 },
{ 59592, 10, -4 },
{ 59635, 10, -4 },
{ 70268, 10, -4 },
{ 68397, 10, -4 },
{ 76325, 10, -4 },
{ 36261, 10, -4 },
{ 56327, 10, -4 },
{ 64145, 10, -4 },
{ 87, 10, -1 },
{ 19957, 10, -4 },
{ 2, 10, 0 },
{ 47973, 10, -4 },
{ 25342, 10, -4 },
{ 42631, 10, -4 }
},
y {
{ -14396, 10, -4 },
{ -1944, 10, -3 },
{ -37018, 10, -4 },
{ -26177, 10, -4 },
{ -1817, 10, -4 },
{ 14278, 10, -4 },
{ -377, 10, -3 },
{ 1123, 10, -3 },
{ 32108, 10, -4 },
{ -19422, 10, -4 },
{ -11322, 10, -4 },
{ -27502, 10, -4 },
{ -24396, 10, -4 },
{ -3026, 10, -3 },
{ 123, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ 1623, 10, -3 },
{ 2623, 10, -3 },
{ 123, 10, -3 },
{ 32108, 10, -4 },
{ 41619, 10, -4 },
{ 41619, 10, -4 },
{ -24952, 10, -4 },
{ -6931, 10, -4 },
{ -31879, 10, -4 },
{ -21572, 10, -4 },
{ -34574, 10, -4 },
{ -35394, 10, -4 },
{ -24815, 10, -4 },
{ -41619, 10, -4 },
{ 623, 10, -3 },
{ -29812, 10, -4 },
{ -187, 10, -3 },
{ 30192, 10, -4 },
{ 30192, 10, -4 },
{ 46635, 10, -4 },
{ 46635, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
15,
17,
19,
21,
22
},
aid2 {
15,
16,
16,
17,
15,
20,
18,
20,
19,
22,
2,
5,
3,
14,
17,
18,
21,
23,
23
}
}
}
}
}
},
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 { 43, 10, 1 }
},
{
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 '00000371C073B800000000000000000000000000000162C480002C00
0000000000005801FE00001E0010080000081CE197063DF0BFCD9600A0013667640082802D3112
A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0020000000000000000000000000000
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,3S,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-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,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-2-yl)-9-pu
rinyl]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,4S,5R)-2-(hydroxymethyl
)-5-[6-(1H-pyrrol-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,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-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,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-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,3S,4S,5R)-2-methylol-5-[6-(1H-pyrrol-2-yl)purin-9-yl]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/C14H15N5O4/c20-4-8-11(21)12(22)14(23-8)19-6-18-10
-9(7-2-1-3-15-7)16-5-17-13(10)19/h1-3,5-6,8,11-12,14-15,20-22H,4H2/t8-,11-,12+
,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SRXPSNFHOIJSBK-PKINLEFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "317.11240398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CNC(=C1)C2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)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=CNC(=C1)C2=C3C(=NC=N2)N(C=N3)[C@H]4[C@H]([C@@H]([C@H](O
4)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 "317.11240398"
}
},
count {
heavy-atom 23,
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
}
}
}