PC-Compounds ::= {
{
id {
id cid 57196464
},
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
},
element {
f,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16
},
aid2 {
16,
10,
12,
9,
25,
13,
28,
14,
17,
10,
14,
15,
14,
17,
27,
11,
12,
18,
11,
19,
20,
21,
13,
22,
23,
24,
16,
26,
17
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 11,
bottom 12,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 7,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 9,
below 22,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45411, 10, -4 },
{ 26443, 10, -4 },
{ 58144, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3232, 10, -3 },
{ 3732, 10, -3 },
{ 2923, 10, -3 },
{ 4232, 10, -3 },
{ 48198, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 35135, 10, -4 },
{ 42845, 10, -4 },
{ 2613, 10, -3 },
{ 23566, 10, -4 },
{ 48444, 10, -4 },
{ 42626, 10, -4 },
{ 49907, 10, -4 },
{ 20277, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 61788, 10, -4 }
},
y {
{ 23725, 10, -4 },
{ -12153, 10, -4 },
{ -29754, 10, -4 },
{ -28709, 10, -4 },
{ 3725, 10, -4 },
{ 33725, 10, -4 },
{ 3725, 10, -4 },
{ 18725, 10, -4 },
{ -21664, 10, -4 },
{ -6275, 10, -4 },
{ -12153, 10, -4 },
{ -21664, 10, -4 },
{ -29754, 10, -4 },
{ 8725, 10, -4 },
{ 8725, 10, -4 },
{ 18725, 10, -4 },
{ 23725, 10, -4 },
{ -27188, 10, -4 },
{ -3461, 10, -4 },
{ -6784, 10, -4 },
{ -14675, 10, -4 },
{ -20694, 10, -4 },
{ -32472, 10, -4 },
{ -35714, 10, -4 },
{ -29106, 10, -4 },
{ 5625, 10, -4 },
{ 21825, 10, -4 },
{ -33725, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
12,
15,
16
},
aid2 {
14,
15,
14,
17,
3,
7,
13,
16,
17
}
}
}
}
}
},
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 { 386, 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 2
},
{
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 '00000371C07339000000000000000000000000000001200000002000
00000000000000000000001F00100800000814E18006010003C006008800015650008000000000
000000000800408110020080000E40000F07220300C0B030020000000000000000000000000000
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 "5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrof
uran-2-yl]pyrimidine-2,4-dione"
},
{
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 "5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl
]pyrimidine-2,4-dione"
},
{
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 "5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymeth
yl)oxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl
]pyrimidine-2,4-dione"
},
{
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 "5-fluoranyl-1-[(2S,5S)-5-(hydroxymethyl)-4-oxidanyl-oxolan
-2-yl]pyrimidine-2,4-dione"
},
{
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 "5-fluoro-1-[(2S,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2
-yl]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3
-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5?,6-,7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODKNJVUHOIMIIZ-BYRXKDITSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -12, 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 "246.06519962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H11FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "246.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)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[C@H](O[C@H](C1O)CO)N2C=C(C(=O)NC2=O)F"
},
{
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 { 991, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "246.06519962"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}