PC-Compounds ::= {
{
id {
id cid 496993
},
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,
52,
53,
54,
55,
56,
57
},
element {
f,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
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,
h
},
charge {
{
aid 6,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
29,
29,
30,
30,
32,
33,
33,
33
},
aid2 {
22,
19,
28,
24,
31,
28,
32,
12,
12,
13,
14,
17,
15,
16,
18,
20,
21,
28,
25,
32,
53,
31,
15,
34,
35,
16,
36,
37,
38,
39,
40,
41,
24,
42,
43,
22,
23,
20,
25,
44,
45,
46,
26,
27,
26,
27,
47,
29,
48,
49,
50,
51,
30,
52,
31,
54,
33,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 2,
top 25,
bottom 20,
below 44,
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,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 2028, 10, -3 },
{ 32601, 10, -4 },
{ 47306, 10, -4 },
{ 2, 10, 0 },
{ 60234, 10, -4 },
{ 711, 10, -2 },
{ 55277, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 44411, 10, -4 },
{ 61155, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 42601, 10, -4 },
{ 45691, 10, -4 },
{ 37601, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 46261, 10, -4 },
{ 48479, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 29511, 10, -4 },
{ 55396, 10, -4 },
{ 62088, 10, -4 },
{ 57088, 10, -4 },
{ 50289, 10, -4 },
{ 46222, 10, -4 },
{ 2682, 10, -3 },
{ 22835, 10, -4 },
{ 52367, 10, -4 },
{ 48382, 10, -4 },
{ 22835, 10, -4 },
{ 2682, 10, -3 },
{ 48382, 10, -4 },
{ 52367, 10, -4 },
{ 3548, 10, -3 },
{ 31495, 10, -4 },
{ 39786, 10, -4 },
{ 51355, 10, -4 },
{ 48791, 10, -4 },
{ 5163, 10, -3 },
{ 53619, 10, -4 },
{ 52786, 10, -4 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 56686, 10, -4 },
{ 38245, 10, -4 },
{ 68254, 10, -4 },
{ 40558, 10, -4 },
{ 437, 10, -2 },
{ 51886, 10, -4 }
},
y {
{ 2795, 10, -4 },
{ -42594, 10, -4 },
{ 5774, 10, -3 },
{ -29993, 10, -4 },
{ -66864, 10, -4 },
{ 7, 10, 0 },
{ 77045, 10, -4 },
{ 32795, 10, -4 },
{ 12795, 10, -4 },
{ -27205, 10, -4 },
{ -59819, 10, -4 },
{ 68955, 10, -4 },
{ 27795, 10, -4 },
{ 27795, 10, -4 },
{ 17795, 10, -4 },
{ 17795, 10, -4 },
{ 42795, 10, -4 },
{ 2795, 10, -4 },
{ -42594, 10, -4 },
{ -33083, 10, -4 },
{ -17205, 10, -4 },
{ -2205, 10, -4 },
{ -2205, 10, -4 },
{ 47795, 10, -4 },
{ -50684, 10, -4 },
{ -12205, 10, -4 },
{ -12205, 10, -4 },
{ -33083, 10, -4 },
{ 43728, 10, -4 },
{ 51159, 10, -4 },
{ 59819, 10, -4 },
{ -67909, 10, -4 },
{ -77045, 10, -4 },
{ 33621, 10, -4 },
{ 26718, 10, -4 },
{ 26718, 10, -4 },
{ 33621, 10, -4 },
{ 18872, 10, -4 },
{ 11969, 10, -4 },
{ 11969, 10, -4 },
{ 18872, 10, -4 },
{ 48621, 10, -4 },
{ 41718, 10, -4 },
{ -48118, 10, -4 },
{ -35605, 10, -4 },
{ -27714, 10, -4 },
{ 895, 10, -4 },
{ -54151, 10, -4 },
{ -46224, 10, -4 },
{ -15305, 10, -4 },
{ -15305, 10, -4 },
{ 37663, 10, -4 },
{ -60467, 10, -4 },
{ 50511, 10, -4 },
{ -74523, 10, -4 },
{ -82709, 10, -4 },
{ -79567, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
18,
18,
19,
21,
21,
22,
23,
24,
29,
30
},
aid2 {
24,
31,
22,
23,
25,
26,
27,
26,
27,
29,
30,
31
}
}
}
}
}
},
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 { 73, 10, 1 }
},
{
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 9
},
{
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 1
},
{
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 6
},
{
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 '00000371E07BB9000000000000000000000000000001624000003C40
0000000000000001C000001F0014000000081CE1900E32CC83D044408900A5525B008208002D22
002888818E6CCA0E6632C4F5BB9F3928E4D611D8E987BC11020000008000000000000001000000
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 "N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitro-2-furyl)methyl]piperaz
in-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 "2021.05.07"
},
value sval "N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitro-2-furanyl)methyl]-1-pi
perazinyl]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 "2021.05.07"
},
value sval "N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-y
l)methyl]piperazin-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 "2021.05.07"
},
value sval "N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piper
azin-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 "2021.05.07"
},
value sval "N-[[(5S)-3-[3-fluoranyl-4-[4-[(5-nitrofuran-2-yl)methyl]pi
perazin-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 "2021.05.07"
},
value sval "N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitro-2-furyl)methyl]piperaz
ino]phenyl]-2-keto-oxazolidin-5-yl]methyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24FN5O6/c1-14(28)23-11-17-13-26(21(29)33-17)1
5-2-4-19(18(22)10-15)25-8-6-24(7-9-25)12-16-3-5-20(32-16)27(30)31/h2-5,10,17H,
6-9,11-13H2,1H3,(H,23,28)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PWHNTOQANLCTHN-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "461.17106166"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24FN5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CC=C(O4)[
N+](=O)[O-])F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)CC4=CC=C(
O4)[N+](=O)[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 { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.17106166"
}
},
count {
heavy-atom 33,
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
}
}
}