PC-Compounds ::= {
{
id {
id cid 73214
},
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,
45,
46,
47,
48,
49,
50,
51
},
element {
f,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
26,
26,
27,
28,
28,
28
},
aid2 {
20,
16,
25,
22,
25,
26,
48,
27,
11,
12,
15,
13,
14,
22,
17,
18,
25,
19,
27,
47,
13,
29,
30,
14,
31,
32,
33,
34,
35,
36,
20,
21,
17,
19,
37,
38,
39,
23,
24,
40,
41,
23,
24,
42,
26,
43,
44,
45,
46,
28,
49,
50,
51
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 19,
bottom 17,
below 37,
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,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 2028, 10, -3 },
{ 32601, 10, -4 },
{ 2894, 10, -3 },
{ 2, 10, 0 },
{ 46261, 10, -4 },
{ 60234, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 44411, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 42601, 10, -4 },
{ 45691, 10, -4 },
{ 37601, 10, -4 },
{ 48479, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 29511, 10, -4 },
{ 46261, 10, -4 },
{ 50289, 10, -4 },
{ 46222, 10, -4 },
{ 22835, 10, -4 },
{ 2682, 10, -3 },
{ 48382, 10, -4 },
{ 52367, 10, -4 },
{ 2682, 10, -3 },
{ 22835, 10, -4 },
{ 52367, 10, -4 },
{ 48382, 10, -4 },
{ 39786, 10, -4 },
{ 51355, 10, -4 },
{ 48791, 10, -4 },
{ 53619, 10, -4 },
{ 52786, 10, -4 },
{ 5163, 10, -3 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 48382, 10, -4 },
{ 52367, 10, -4 },
{ 38245, 10, -4 },
{ 5163, 10, -3 },
{ 40558, 10, -4 },
{ 437, 10, -2 },
{ 51886, 10, -4 }
},
y {
{ 1087, 10, -3 },
{ -34519, 10, -4 },
{ 5587, 10, -3 },
{ -21918, 10, -4 },
{ 6587, 10, -3 },
{ -58789, 10, -4 },
{ 2087, 10, -3 },
{ 4087, 10, -3 },
{ -1913, 10, -3 },
{ -51744, 10, -4 },
{ 2587, 10, -3 },
{ 2587, 10, -3 },
{ 3587, 10, -3 },
{ 3587, 10, -3 },
{ 1087, 10, -3 },
{ -34519, 10, -4 },
{ -25008, 10, -4 },
{ -913, 10, -3 },
{ -42609, 10, -4 },
{ 587, 10, -3 },
{ 587, 10, -3 },
{ 5087, 10, -3 },
{ -413, 10, -3 },
{ -413, 10, -3 },
{ -25008, 10, -4 },
{ 5587, 10, -3 },
{ -59834, 10, -4 },
{ -6897, 10, -3 },
{ 26947, 10, -4 },
{ 20044, 10, -4 },
{ 20044, 10, -4 },
{ 26947, 10, -4 },
{ 41696, 10, -4 },
{ 34793, 10, -4 },
{ 34793, 10, -4 },
{ 41696, 10, -4 },
{ -40043, 10, -4 },
{ -2753, 10, -3 },
{ -19639, 10, -4 },
{ -46076, 10, -4 },
{ -38149, 10, -4 },
{ 897, 10, -3 },
{ -723, 10, -3 },
{ -723, 10, -3 },
{ 50044, 10, -4 },
{ 56946, 10, -4 },
{ -52392, 10, -4 },
{ 6897, 10, -3 },
{ -66448, 10, -4 },
{ -74634, 10, -4 },
{ -71492, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
18,
18,
20,
21
},
aid2 {
20,
21,
19,
23,
24,
23,
24
}
}
}
}
}
},
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 { 599, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 5
},
{
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 '00000371E07BB9000000000000000000000000000001600000003C40
00000000000000010000001F0010080000081CE1900E32C883C006008800255258028200002102
000888804864880A7022C0D1919D2008609600D8C8071000000000008000000000000001000000
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-[4-(2-hydroxyacetyl)piperazin-1-yl]
phenyl]-2-oxo-oxazolidin-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-[4-(2-hydroxy-1-oxoethyl)-1-piperaz
inyl]phenyl]-2-oxo-5-oxazolidinyl]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-[4-(2-hydroxyacetyl)p
iperazin-1-yl]phenyl]-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-[4-(2-hydroxyacetyl)piperazin-1-yl]
phenyl]-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-[4-(2-oxidanylethanoyl)piperazin
-1-yl]phenyl]-2-oxidanylidene-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-(4-glycoloylpiperazino)phenyl]-2-ke
to-oxazolidin-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/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13
-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(
H,20,25)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SIMWTRCFFSTNMG-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 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 "394.16524801"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H23FN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.4"
},
{
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)N3CCN(CC3)C(=O)CO)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)N3CCN(CC3)C(=O)CO)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 { 102, 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 "394.16524801"
}
},
count {
heavy-atom 28,
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
}
}
}