PC-Compounds ::= {
{
id {
id cid 42628318
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27
},
aid2 {
25,
25,
25,
7,
9,
12,
8,
12,
35,
18,
36,
22,
23,
10,
11,
12,
13,
28,
29,
14,
15,
30,
31,
32,
16,
33,
17,
34,
19,
37,
19,
38,
20,
21,
39,
24,
25,
26,
40,
41,
42,
43,
44,
45,
46,
27,
47,
27,
48,
49
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 12,
parity any,
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
},
conformers {
{
x {
{ 90622, 10, -4 },
{ 80622, 10, -4 },
{ 70622, 10, -4 },
{ 54641, 10, -4 },
{ 30981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 30981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 5573, 10, -3 },
{ 5573, 10, -3 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 52181, 10, -4 },
{ 63301, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 66592, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 30981, 10, -4 },
{ 24781, 10, -4 },
{ 30981, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 2732, 10, -3 },
{ 1732, 10, -3 },
{ 2321, 10, -4 },
{ -134, 10, -3 },
{ -1, 10, 0 },
{ 7321, 10, -4 },
{ -1866, 10, -3 },
{ 7321, 10, -4 },
{ 15981, 10, -4 },
{ 1232, 10, -3 },
{ -134, 10, -3 },
{ 24641, 10, -4 },
{ 7321, 10, -4 },
{ 2232, 10, -3 },
{ 1232, 10, -3 },
{ 2732, 10, -3 },
{ 2321, 10, -4 },
{ 2232, 10, -3 },
{ 7321, 10, -4 },
{ -7679, 10, -4 },
{ -2732, 10, -3 },
{ -1866, 10, -3 },
{ 2321, 10, -4 },
{ 1732, 10, -3 },
{ -1268, 10, -3 },
{ -7679, 10, -4 },
{ 11995, 10, -4 },
{ 19966, 10, -4 },
{ 27741, 10, -4 },
{ 3001, 10, -3 },
{ 21541, 10, -4 },
{ 1121, 10, -4 },
{ 2542, 10, -3 },
{ -1, 10, 0 },
{ 1352, 10, -3 },
{ 9221, 10, -4 },
{ 3352, 10, -3 },
{ 2542, 10, -3 },
{ -1078, 10, -3 },
{ -3042, 10, -3 },
{ -3269, 10, -3 },
{ -2422, 10, -3 },
{ -1246, 10, -3 },
{ -1866, 10, -3 },
{ -2486, 10, -3 },
{ 5421, 10, -4 },
{ -1888, 10, -3 },
{ -1078, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
11,
14,
15,
16,
17,
18,
18,
20,
21,
24,
26
},
aid2 {
10,
14,
15,
16,
17,
19,
19,
20,
21,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 481, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 '00000371E07B31800000000000000000000000000000000000003060
00000000000000014000001F001C0000000C4C81981432C0827200008802255250028200002002
003AA801486C880A263280959180300064D00108C80798C8E08E80000000000200000000000000
040000000000000000'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',N
'-dimethyl-2-phenyl-2-[2-(trifluoromethyl)anilino]oxy-butanehydrazide"
},
{
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',N
'-dimethyl-2-phenyl-2-[2-(trifluoromethyl)anilino]oxybutanehydrazide"
},
{
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',N'-dimethyl-2-phenyl-2-[2-(trif
luoromethyl)anilino]oxybutanehydrazide"
},
{
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',N
'-dimethyl-2-phenyl-2-[2-(trifluoromethyl)anilino]oxybutanehydrazide"
},
{
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',N
'-dimethyl-2-phenyl-2-[[2-(trifluoromethyl)phenyl]amino]oxy-butanehydrazide"
},
{
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',N
'-dimethyl-2-phenyl-2-[2-(trifluoromethyl)anilino]oxy-butyrohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22F3N3O2/c1-4-18(17(26)23-25(2)3,14-10-6-5-7-
11-14)27-24-16-13-9-8-12-15(16)19(20,21)22/h5-13,24H,4H2,1-3H3,(H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLGKARHVSZXTQV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "381.16641144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=CC=CC=C1)(C(=O)NN(C)C)ONC2=CC=CC=C2C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=CC=CC=C1)(C(=O)NN(C)C)ONC2=CC=CC=C2C(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 "2021.05.07"
},
value fval { 536, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.16641144"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}