PC-Compounds ::= {
{
id {
id cid 465951
},
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,
39,
40,
41,
42,
43,
44
},
element {
s,
f,
o,
o,
o,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
22,
23,
24,
24,
24
},
aid2 {
16,
17,
21,
9,
18,
18,
23,
10,
13,
18,
11,
12,
15,
14,
23,
41,
10,
14,
25,
26,
27,
16,
28,
29,
17,
30,
31,
19,
20,
32,
33,
21,
22,
34,
35,
36,
37,
21,
38,
22,
39,
40,
24,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 14,
bottom 10,
below 25,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 42634, 10, -4 },
{ 25313, 10, -4 },
{ 47634, 10, -4 },
{ 60234, 10, -4 },
{ 2, 10, 0 },
{ 42634, 10, -4 },
{ 42634, 10, -4 },
{ 35823, 10, -4 },
{ 37634, 10, -4 },
{ 34543, 10, -4 },
{ 51294, 10, -4 },
{ 33973, 10, -4 },
{ 42634, 10, -4 },
{ 31756, 10, -4 },
{ 42634, 10, -4 },
{ 51294, 10, -4 },
{ 33973, 10, -4 },
{ 50724, 10, -4 },
{ 33973, 10, -4 },
{ 51294, 10, -4 },
{ 33973, 10, -4 },
{ 51294, 10, -4 },
{ 29945, 10, -4 },
{ 34013, 10, -4 },
{ 40448, 10, -4 },
{ 28879, 10, -4 },
{ 31443, 10, -4 },
{ 574, 10, -2 },
{ 53414, 10, -4 },
{ 31853, 10, -4 },
{ 27868, 10, -4 },
{ 26616, 10, -4 },
{ 27449, 10, -4 },
{ 53414, 10, -4 },
{ 574, 10, -2 },
{ 27868, 10, -4 },
{ 31853, 10, -4 },
{ 28604, 10, -4 },
{ 56663, 10, -4 },
{ 56663, 10, -4 },
{ 41989, 10, -4 },
{ 39677, 10, -4 },
{ 36534, 10, -4 },
{ 28349, 10, -4 }
},
y {
{ -5492, 10, -3 },
{ -2492, 10, -3 },
{ 20469, 10, -4 },
{ 7868, 10, -4 },
{ 44739, 10, -4 },
{ 508, 10, -3 },
{ -3492, 10, -3 },
{ 37694, 10, -4 },
{ 20469, 10, -4 },
{ 10958, 10, -4 },
{ -3992, 10, -3 },
{ -3992, 10, -3 },
{ -492, 10, -3 },
{ 28559, 10, -4 },
{ -2492, 10, -3 },
{ -4992, 10, -3 },
{ -4992, 10, -3 },
{ 10958, 10, -4 },
{ -992, 10, -3 },
{ -992, 10, -3 },
{ -1992, 10, -3 },
{ -1992, 10, -3 },
{ 45784, 10, -4 },
{ 5492, 10, -3 },
{ 25993, 10, -4 },
{ 1348, 10, -3 },
{ 5589, 10, -4 },
{ -40996, 10, -4 },
{ -34094, 10, -4 },
{ -34094, 10, -4 },
{ -40996, 10, -4 },
{ 32026, 10, -4 },
{ 24099, 10, -4 },
{ -55746, 10, -4 },
{ -48843, 10, -4 },
{ -48843, 10, -4 },
{ -55746, 10, -4 },
{ -682, 10, -3 },
{ -682, 10, -3 },
{ -2302, 10, -3 },
{ 38342, 10, -4 },
{ 52398, 10, -4 },
{ 60584, 10, -4 },
{ 57442, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
13,
15,
15,
19,
20
},
aid2 {
14,
19,
20,
21,
22,
21,
22
}
}
}
}
}
},
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 { 476, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 4
},
{
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 '00000371E07B31004000000000000000000000000001600000003C40
00000000000000010000001F0410000000081CE5D00EB2C883C004088800255258008200002102
100888800864880A2022C0D1918D2008609600F8C8071000000000008000000000000001000000
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 "N-[[(5S)-3-(3-fluoro-4-thiomorpholino-phenyl)-2-oxo-oxazol
idin-5-yl]methyl]acetamide"
},
{
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 "N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-5-o
xazolidinyl]methyl]acetamide"
},
{
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 "N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphe
nyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide"
},
{
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 "N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3
-oxazolidin-5-yl]methyl]acetamide"
},
{
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 "N-[[(5S)-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxi
danylidene-1,3-oxazolidin-5-yl]methyl]ethanamide"
},
{
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 "N-[[(5S)-3-(3-fluoro-4-thiomorpholino-phenyl)-2-keto-oxazo
lidin-5-yl]methyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)1
2-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FNDDDNOJWPQCBZ-ZDUSSCGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "353.12094084"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H20FN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)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 { 872, 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 "353.12094084"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}