PC-Compounds ::= {
{
id {
id cid 456199
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 7,
value -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
25,
25,
25,
12,
17,
14,
15,
24,
25,
11,
11,
13,
15,
16,
15,
18,
18,
13,
14,
26,
27,
28,
29,
30,
18,
31,
19,
32,
33,
20,
21,
22,
34,
23,
35,
24,
36,
24,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 13,
bottom 14,
below 26,
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,
33,
34,
35,
36,
37
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 136901, 10, -4 },
{ 136901, 10, -4 },
{ 106603, 10, -4 },
{ 116065, 10, -4 },
{ 131901, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 116065, 10, -4 },
{ 71962, 10, -4 },
{ 121901, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 117991, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 }
},
y {
{ 1933, 10, -3 },
{ 567, 10, -3 },
{ 201, 10, -3 },
{ 67, 10, -3 },
{ -1933, 10, -3 },
{ 1567, 10, -3 },
{ -1799, 10, -3 },
{ -67, 10, -3 },
{ -433, 10, -3 },
{ -17378, 10, -4 },
{ -933, 10, -3 },
{ -433, 10, -3 },
{ 67, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -1283, 10, -4 },
{ -433, 10, -3 },
{ -933, 10, -3 },
{ 67, 10, -3 },
{ 1067, 10, -3 },
{ -433, 10, -3 },
{ 1567, 10, -3 },
{ 67, 10, -3 },
{ 1067, 10, -3 },
{ 1067, 10, -3 },
{ 187, 10, -3 },
{ 5419, 10, -4 },
{ 5419, 10, -4 },
{ -13254, 10, -4 },
{ -20156, 10, -4 },
{ 461, 10, -3 },
{ -908, 10, -3 },
{ -908, 10, -3 },
{ 1377, 10, -3 },
{ -1053, 10, -3 },
{ 2187, 10, -3 },
{ -243, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
16,
19,
19,
20,
21,
22,
23
},
aid2 {
15,
16,
15,
18,
4,
18,
20,
21,
22,
23,
24,
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 { 468, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 '00000371C07339800000000000000000000000000001600000003C40
0000000000005801C000001F00040000000C14E19A163DB6971C5400A1023267670002882D3132
A029C8001E388A8F6E2284391A9F30202EC0939AA82780E02C0E20000000000000004000000000
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 "(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-d
ihydro-5H-imidazo[2,1-b][1,3]oxazine"
},
{
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 "(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-d
ihydro-5H-imidazo[2,1-b][1,3]oxazine"
},
{
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 "(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy
]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine"
},
{
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 "(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-d
ihydro-5H-imidazo[2,1-b][1,3]oxazine"
},
{
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 "(6S)-2-nitro-6-[[4-(trifluoromethyloxy)phenyl]methoxy]-6,7
-dihydro-5H-imidazo[2,1-b][1,3]oxazine"
},
{
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 "(6S)-2-nitro-6-[4-(trifluoromethoxy)benzyl]oxy-6,7-dihydro
-5H-imidazo[2,1-b][1,3]oxazine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23
-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZLHZLMOSPGACSZ-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "359.07290498"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H12F3N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F
)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 { 913, 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 "359.07290498"
}
},
count {
heavy-atom 25,
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
}
}
}