PC-Compounds ::= {
{
id {
id cid 11224409
},
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
},
element {
f,
o,
o,
o,
n,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
18,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
32
},
aid2 {
19,
11,
15,
15,
23,
12,
14,
15,
13,
23,
40,
26,
30,
48,
9,
31,
10,
55,
32,
12,
13,
33,
34,
35,
36,
37,
16,
17,
19,
38,
20,
39,
19,
20,
21,
41,
24,
25,
26,
27,
28,
29,
27,
42,
28,
43,
44,
45,
46,
47,
49,
50,
51,
31,
52,
53,
32,
54
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 13,
bottom 12,
below 33,
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
},
conformers {
{
x {
{ 2028, 10, -3 },
{ 32601, 10, -4 },
{ 2, 10, 0 },
{ 60234, 10, -4 },
{ 37601, 10, -4 },
{ 44411, 10, -4 },
{ 46261, 10, -4 },
{ 55966, 10, -4 },
{ 65748, 10, -4 },
{ 70748, 10, -4 },
{ 42601, 10, -4 },
{ 45691, 10, -4 },
{ 48479, 10, -4 },
{ 37601, 10, -4 },
{ 29511, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 2894, 10, -3 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 50289, 10, -4 },
{ 46261, 10, -4 },
{ 2894, 10, -3 },
{ 37601, 10, -4 },
{ 46261, 10, -4 },
{ 2894, 10, -3 },
{ 46222, 10, -4 },
{ 46261, 10, -4 },
{ 54921, 10, -4 },
{ 64057, 10, -4 },
{ 39786, 10, -4 },
{ 51355, 10, -4 },
{ 48791, 10, -4 },
{ 53619, 10, -4 },
{ 52786, 10, -4 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 38245, 10, -4 },
{ 5163, 10, -3 },
{ 5163, 10, -3 },
{ 23571, 10, -4 },
{ 3548, 10, -3 },
{ 31495, 10, -4 },
{ 5163, 10, -3 },
{ 23571, 10, -4 },
{ 5163, 10, -3 },
{ 40558, 10, -4 },
{ 437, 10, -2 },
{ 51886, 10, -4 },
{ 4414, 10, -3 },
{ 40155, 10, -4 },
{ 65346, 10, -4 },
{ 6827, 10, -3 }
},
y {
{ 1076, 10, -4 },
{ -44313, 10, -4 },
{ -31712, 10, -4 },
{ -68583, 10, -4 },
{ -28924, 10, -4 },
{ -61538, 10, -4 },
{ 46076, 10, -4 },
{ 71021, 10, -4 },
{ 731, 10, -2 },
{ 6444, 10, -3 },
{ -44313, 10, -4 },
{ -34802, 10, -4 },
{ -52403, 10, -4 },
{ -18924, 10, -4 },
{ -34802, 10, -4 },
{ -13924, 10, -4 },
{ -13924, 10, -4 },
{ 1076, 10, -4 },
{ -3924, 10, -4 },
{ -3924, 10, -4 },
{ 11076, 10, -4 },
{ 31076, 10, -4 },
{ -69628, 10, -4 },
{ 16076, 10, -4 },
{ 16076, 10, -4 },
{ 41076, 10, -4 },
{ 26076, 10, -4 },
{ 26076, 10, -4 },
{ -78764, 10, -4 },
{ 56076, 10, -4 },
{ 61076, 10, -4 },
{ 57008, 10, -4 },
{ -49837, 10, -4 },
{ -37324, 10, -4 },
{ -29433, 10, -4 },
{ -5587, 10, -3 },
{ -47943, 10, -4 },
{ -17024, 10, -4 },
{ -17024, 10, -4 },
{ -62186, 10, -4 },
{ -824, 10, -4 },
{ 12976, 10, -4 },
{ 12976, 10, -4 },
{ 46902, 10, -4 },
{ 39999, 10, -4 },
{ 29176, 10, -4 },
{ 29176, 10, -4 },
{ 42976, 10, -4 },
{ -76242, 10, -4 },
{ -84428, 10, -4 },
{ -81286, 10, -4 },
{ 61902, 10, -4 },
{ 54999, 10, -4 },
{ 50944, 10, -4 },
{ 78764, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
14,
14,
16,
17,
18,
18,
21,
21,
22,
22,
24,
25,
31
},
aid2 {
9,
31,
10,
32,
13,
16,
17,
19,
20,
19,
20,
24,
25,
27,
28,
27,
28,
32
}
}
}
}
}
},
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 { 647, 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 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 8
},
{
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 '00000371E07BB100000000000000000000000000000162C000003060
0000000000000001D000001F00180000000C1CE19E0E3EC893C20400AA03357758008204042192
0018B8803874880A6022C0D1919D2008609600D8C8071080C00EC8000000000000009000000000
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-[(2H-triazol-4-ylmethylamino)met
hyl]phenyl]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-[(2H-triazol-4-ylmethylamino)met
hyl]phenyl]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-[(2H-triazo
l-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]aceta
mide"
},
{
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-[(2H-triazol-4-ylmethylamino)met
hyl]phenyl]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-[(2H-1,2,3-triazol-4-ylmethyl
amino)methyl]phenyl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanam
ide"
},
{
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-[(2H-triazol-4-ylmethylamino)met
hyl]phenyl]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 "2021.10.14"
},
value sval "InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)1
8-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,
9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BTTNOGHPGJANSW-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 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 "438.18156678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23FN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.5"
},
{
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)C3=CC=C(C=C3)CNCC4=NNN=
C4)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)C3=CC=C(C=C3)CNCC4=
NNN=C4)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 { 112, 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 "438.18156678"
}
},
count {
heavy-atom 32,
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
}
}
}