PC-Compounds ::= {
{
id {
id cid 6481236
},
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
},
element {
f,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17
},
aid2 {
9,
11,
12,
10,
27,
14,
29,
16,
11,
15,
16,
16,
18,
18,
31,
32,
10,
11,
13,
12,
19,
20,
14,
21,
22,
23,
24,
25,
26,
17,
28,
18,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 10,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 6,
bottom 9,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 14,
below 21,
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
},
conformers {
{
x {
{ 62068, 10, -4 },
{ 36377, 10, -4 },
{ 55345, 10, -4 },
{ 23644, 10, -4 },
{ 61788, 10, -4 },
{ 44467, 10, -4 },
{ 53128, 10, -4 },
{ 44467, 10, -4 },
{ 52558, 10, -4 },
{ 49467, 10, -4 },
{ 44467, 10, -4 },
{ 39467, 10, -4 },
{ 58435, 10, -4 },
{ 3359, 10, -3 },
{ 35807, 10, -4 },
{ 53128, 10, -4 },
{ 35807, 10, -4 },
{ 44467, 10, -4 },
{ 46653, 10, -4 },
{ 38943, 10, -4 },
{ 33344, 10, -4 },
{ 63451, 10, -4 },
{ 6208, 10, -3 },
{ 5342, 10, -3 },
{ 3188, 10, -3 },
{ 39162, 10, -4 },
{ 52823, 10, -4 },
{ 30438, 10, -4 },
{ 2, 10, 0 },
{ 30438, 10, -4 },
{ 39098, 10, -4 },
{ 49837, 10, -4 }
},
y {
{ -15947, 10, -4 },
{ -12857, 10, -4 },
{ -30457, 10, -4 },
{ -29412, 10, -4 },
{ 3021, 10, -4 },
{ 3021, 10, -4 },
{ 18021, 10, -4 },
{ 33021, 10, -4 },
{ -12857, 10, -4 },
{ -22367, 10, -4 },
{ -6979, 10, -4 },
{ -22367, 10, -4 },
{ -4766, 10, -4 },
{ -30457, 10, -4 },
{ 8021, 10, -4 },
{ 8021, 10, -4 },
{ 18021, 10, -4 },
{ 23021, 10, -4 },
{ -27891, 10, -4 },
{ -4164, 10, -4 },
{ -21397, 10, -4 },
{ -8411, 10, -4 },
{ 25, 10, -3 },
{ -1122, 10, -4 },
{ -36417, 10, -4 },
{ -33175, 10, -4 },
{ -36121, 10, -4 },
{ 4921, 10, -4 },
{ -34428, 10, -4 },
{ 21121, 10, -4 },
{ 36121, 10, -4 },
{ 36121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
11,
12,
15,
17
},
aid2 {
15,
16,
16,
18,
1,
3,
6,
14,
17,
18
}
}
}
}
}
},
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 { 427, 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 5
},
{
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 3
},
{
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 '00000371C07339000000000000000000000000000001200000002000
00000000000000000000001F00100800000C14E18006030003400600A800226674008000010002
000800001800108110020080000E4000071602030000B030020C00000000000000000000000000
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-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymeth
yl)-3-methyl-tetrahydrofuran-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-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymeth
yl)-3-methyl-2-oxolanyl]-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-1-[(2R,3R,4R,5R)-3-flu
oro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-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-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymeth
yl)-3-methyloxolan-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-1-[(2R,3R,4R,5R)-3-fluoranyl-5-(hydroxymethyl)-3-
methyl-4-oxidanyl-oxolan-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-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-met
hylol-tetrahydrofuran-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/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6
(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NYPIRLYMDJMKGW-VPCXQMTMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -14, 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 "259.09683410"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H14FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)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 "2021.10.14"
},
value fval { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.09683410"
}
},
count {
heavy-atom 18,
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 3
}
}
}