PC-Compounds ::= {
{
id {
id cid 469717
},
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
},
element {
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
15
},
aid2 {
15,
8,
9,
12,
24,
14,
8,
13,
14,
14,
16,
16,
25,
26,
10,
17,
11,
12,
18,
11,
19,
20,
21,
22,
15,
23,
16
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 10,
bottom 5,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 12,
bottom 11,
below 18,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45411, 10, -4 },
{ 44131, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 2923, 10, -3 },
{ 3232, 10, -3 },
{ 48198, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 42845, 10, -4 },
{ 48444, 10, -4 },
{ 23334, 10, -4 },
{ 28676, 10, -4 },
{ 53338, 10, -4 },
{ 52505, 10, -4 },
{ 23291, 10, -4 },
{ 47775, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ 27265, 10, -4 },
{ -8613, 10, -4 },
{ -35349, 10, -4 },
{ 7265, 10, -4 },
{ 7265, 10, -4 },
{ 22265, 10, -4 },
{ 37265, 10, -4 },
{ -2735, 10, -4 },
{ -18123, 10, -4 },
{ -8613, 10, -4 },
{ -18123, 10, -4 },
{ -26214, 10, -4 },
{ 12265, 10, -4 },
{ 12265, 10, -4 },
{ 22265, 10, -4 },
{ 27265, 10, -4 },
{ 8, 10, -3 },
{ -17154, 10, -4 },
{ -6697, 10, -4 },
{ -23139, 10, -4 },
{ -29681, 10, -4 },
{ -21754, 10, -4 },
{ 9165, 10, -4 },
{ -40365, 10, -4 },
{ 40365, 10, -4 },
{ 40365, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
9,
13,
15
},
aid2 {
13,
14,
14,
16,
5,
12,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07331000000000000000000000000000001000000002000
00000000000000000000001F00100800000814E18006010003400600A800226674008000012000
000808000800188114000021000A50000046020B20020000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrof
uran-2-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrof
uran-2-yl]-2-pyrimidinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl
)-2,5-dihydrofuran-2-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrof
uran-2-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-azanyl-5-fluoranyl-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihy
drofuran-2-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-5-fluoro-1-[(2S,5R)-5-methylol-2,5-dihydrofuran-2-
yl]pyrimidin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14
)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HSBKFSPNDWWPSL-VDTYLAMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -13, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "227.07061935"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H10FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "227.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(OC1CO)N2C=C(C(=NC2=O)N)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C[C@H](O[C@H]1CO)N2C=C(C(=NC2=O)N)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 882, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "227.07061935"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}