PC-Compounds ::= {
{
id {
id cid 56338936
},
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 {
s,
f,
f,
f,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
28,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
15,
17,
26,
26,
26,
18,
28,
27,
29,
11,
17,
33,
17,
27,
29,
30,
46,
14,
19,
16,
20,
21,
14,
22,
26,
32,
16,
27,
34,
23,
24,
25,
35,
23,
36,
24,
37,
25,
38,
39,
40,
41,
29,
42,
43,
31,
44,
45,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 1,
lbottom 27,
right 16,
rtop 12,
rbottom 34,
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
},
conformers {
{
x {
{ 55686, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 46024, 10, -4 },
{ 80413, 10, -4 },
{ 34268, 10, -4 },
{ 45981, 10, -4 },
{ 63776, 10, -4 },
{ 48281, 10, -4 },
{ 45981, 10, -4 },
{ 63657, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 65468, 10, -4 },
{ 69535, 10, -4 },
{ 54641, 10, -4 },
{ 51902, 10, -4 },
{ 54641, 10, -4 },
{ 67725, 10, -4 },
{ 53712, 10, -4 },
{ 45981, 10, -4 },
{ 61847, 10, -4 },
{ 47834, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 70468, 10, -4 },
{ 50091, 10, -4 },
{ 44213, 10, -4 },
{ 42403, 10, -4 },
{ 4647, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 75701, 10, -4 },
{ 6001, 10, -3 },
{ 73891, 10, -4 },
{ 5119, 10, -3 },
{ 45981, 10, -4 },
{ 64369, 10, -4 },
{ 41668, 10, -4 },
{ 6001, 10, -3 },
{ 55231, 10, -4 },
{ 54398, 10, -4 },
{ 37263, 10, -4 },
{ 38096, 10, -4 },
{ 54447, 10, -4 },
{ 52134, 10, -4 },
{ 48992, 10, -4 },
{ 40806, 10, -4 }
},
y {
{ -16778, 10, -4 },
{ -66724, 10, -4 },
{ -70384, 10, -4 },
{ -53063, 10, -4 },
{ 26797, 10, -4 },
{ -24405, 10, -4 },
{ 42977, 10, -4 },
{ -31723, 10, -4 },
{ -30791, 10, -4 },
{ 53158, 10, -4 },
{ -41724, 10, -4 },
{ 2526, 10, -4 },
{ -56724, 10, -4 },
{ -46724, 10, -4 },
{ -14699, 10, -4 },
{ -5564, 10, -4 },
{ -26723, 10, -4 },
{ 18707, 10, -4 },
{ -46724, 10, -4 },
{ 11662, 10, -4 },
{ 1481, 10, -4 },
{ -61724, 10, -4 },
{ 19752, 10, -4 },
{ 9571, 10, -4 },
{ -56724, 10, -4 },
{ -61724, 10, -4 },
{ -23359, 10, -4 },
{ 35932, 10, -4 },
{ 44023, 10, -4 },
{ 61248, 10, -4 },
{ 70384, 10, -4 },
{ -43624, 10, -4 },
{ -28624, 10, -4 },
{ -4916, 10, -4 },
{ -43624, 10, -4 },
{ 1231, 10, -3 },
{ -4183, 10, -4 },
{ -67924, 10, -4 },
{ 25416, 10, -4 },
{ 8923, 10, -4 },
{ -59824, 10, -4 },
{ 32466, 10, -4 },
{ 40392, 10, -4 },
{ 64715, 10, -4 },
{ 56788, 10, -4 },
{ 53806, 10, -4 },
{ 67862, 10, -4 },
{ 76048, 10, -4 },
{ 72906, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
18,
18,
19,
20,
21,
22
},
aid2 {
14,
19,
20,
21,
14,
22,
23,
24,
25,
23,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 718, 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 '00000371E07B31804000000000000000000000000001000000003060
00000000000000014000001F04100000000C0CE1D81633C682C00408A802255274028218016122
100988804E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000040000000004000008000
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-ethyl-2-[4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]thi
azol-5-ylidene]methyl]phenoxy]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-ethyl-2-[4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]-5-
thiazolylidene]methyl]phenoxy]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-ethyl-2-[4-[(Z)-[4-oxo-2-[3-(trifluorometh
yl)anilino]-1,3-thiazol-5-ylidene]methyl]phenoxy]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-ethyl-2-[4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]-1,
3-thiazol-5-ylidene]methyl]phenoxy]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-ethyl-2-[4-[(Z)-[4-oxidanylidene-2-[[3-(trifluoromethyl)
phenyl]amino]-1,3-thiazol-5-ylidene]methyl]phenoxy]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-ethyl-2-[4-[(Z)-[4-keto-2-[3-(trifluoromethyl)anilino]-2
-thiazolin-5-ylidene]methyl]phenoxy]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/C21H18F3N3O3S/c1-2-25-18(28)12-30-16-8-6-13(7-9-1
6)10-17-19(29)27-20(31-17)26-15-5-3-4-14(11-15)21(22,23)24/h3-11H,2,12H2,1H3,(
H,25,28)(H,26,27,29)/b17-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FMRLSXVNPLLFHF-YVLHZVERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "449.10209710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18F3N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N=C(S2)NC3=CC=CC(=C3)C(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 "CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=CC=CC(=C3)C(
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 { 105, 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 "449.10209710"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}