PC-Compounds ::= {
{
id {
id cid 45479748
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
o,
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,
h
},
charge {
{
aid 6,
value -1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28
},
aid2 {
23,
23,
23,
16,
24,
10,
25,
29,
30,
29,
30,
15,
26,
50,
51,
13,
14,
31,
32,
15,
33,
34,
16,
35,
36,
17,
37,
38,
18,
19,
21,
39,
22,
40,
21,
22,
23,
41,
42,
45,
46,
47,
26,
43,
44,
48,
49,
28,
29,
52,
30,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 5,
right 15,
rtop 17,
rbottom 13,
parity opposite,
type planar
},
planar {
left 27,
ltop 29,
lbottom 52,
right 28,
rtop 30,
rbottom 53,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 95991, 10, -4 },
{ 85991, 10, -4 },
{ 75991, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 100021, 10, -4 },
{ 71962, 10, -4 },
{ 100021, 10, -4 },
{ 71962, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 105772, 10, -4 },
{ 111972, 10, -4 },
{ 118172, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 3135, 10, -3 },
{ 1732, 10, -3 }
},
y {
{ 912, 10, -2 },
{ 1012, 10, -2 },
{ 912, 10, -2 },
{ 162, 10, -2 },
{ 362, 10, -2 },
{ 375, 10, -2 },
{ 575, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ 462, 10, -2 },
{ 162, 10, -2 },
{ 362, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 612, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 812, 10, -2 },
{ 762, 10, -2 },
{ 762, 10, -2 },
{ 912, 10, -2 },
{ 62, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 525, 10, -2 },
{ 575, 10, -2 },
{ 425, 10, -2 },
{ 525, 10, -2 },
{ 37277, 10, -4 },
{ 30374, 10, -4 },
{ 45123, 10, -4 },
{ 52026, 10, -4 },
{ 30123, 10, -4 },
{ 37026, 10, -4 },
{ 22277, 10, -4 },
{ 15374, 10, -4 },
{ 631, 10, -2 },
{ 631, 10, -2 },
{ 793, 10, -2 },
{ 793, 10, -2 },
{ 37026, 10, -4 },
{ 30123, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 15374, 10, -4 },
{ 22277, 10, -4 },
{ 1, 10, 0 },
{ 193, 10, -2 },
{ 556, 10, -2 },
{ 637, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
20
},
aid2 {
18,
19,
21,
22,
21,
22
}
}
}
}
}
},
charge -2,
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 { 435, 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 11
},
{
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 1
},
{
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 9
},
{
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 '00000371E07B39800000000000000000000000000000000000003000
00000000000000010000001F00140000000C08E19816320880500400A80320F208000200002000
000888803000D80A24A280111080300024900008898780C0E00E40000000000000008000000000
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 "(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethy
l)phenyl]pentylidene]amino]oxyethanamine"
},
{
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 "(Z)-2-butenedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl
)phenyl]pentylidene]amino]oxyethanamine"
},
{
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 "(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(
trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine"
},
{
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 "(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethy
l)phenyl]pentylidene]amino]oxyethanamine"
},
{
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 "(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethy
l)phenyl]pentylidene]amino]oxyethanamine"
},
{
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 "2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene
]amino]oxyethylamine;maleate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-
19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(
H,5,6)(H,7,8)/p-2/b20-14+;2-1-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LFMYNZPAVPMEGP-PIDGMYBPSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.15082094"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23F3N2O6-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)[O-])C(=O)[O
-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F.C(=C\C(=O)[O-])\C(
=O)[O-]"
},
{
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 { 137, 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 "432.15082094"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 2
}
}
}