PC-Compounds ::= {
{
id {
id cid 6109566
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
s,
f,
o,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
38,
38
},
aid2 {
13,
14,
37,
15,
27,
18,
24,
12,
30,
38,
31,
11,
12,
13,
13,
20,
31,
32,
57,
15,
39,
40,
14,
16,
41,
42,
17,
43,
18,
19,
21,
22,
44,
25,
26,
23,
45,
23,
46,
47,
31,
48,
49,
28,
50,
29,
51,
52,
53,
54,
30,
55,
30,
56,
33,
34,
35,
58,
36,
59,
37,
60,
37,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 1,
lbottom 12,
right 16,
rtop 43,
rbottom 17,
parity opposite,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 107648, 10, -4 },
{ 2, 10, 0 },
{ 148198, 10, -4 },
{ 80622, 10, -4 },
{ 117817, 10, -4 },
{ 97985, 10, -4 },
{ 63301, 10, -4 },
{ 122429, 10, -4 },
{ 121497, 10, -4 },
{ 54641, 10, -4 },
{ 132375, 10, -4 },
{ 115738, 10, -4 },
{ 117429, 10, -4 },
{ 106603, 10, -4 },
{ 138252, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115619, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 119686, 10, -4 },
{ 105674, 10, -4 },
{ 154075, 10, -4 },
{ 113808, 10, -4 },
{ 99796, 10, -4 },
{ 103863, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 102053, 10, -4 },
{ 130666, 10, -4 },
{ 137947, 10, -4 },
{ 139961, 10, -4 },
{ 13268, 10, -3 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 125852, 10, -4 },
{ 103152, 10, -4 },
{ 159091, 10, -4 },
{ 15772, 10, -3 },
{ 14906, 10, -3 },
{ 11633, 10, -3 },
{ 9363, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 107717, 10, -4 },
{ 104574, 10, -4 },
{ 96389, 10, -4 }
},
y {
{ -3883, 10, -4 },
{ -13828, 10, -4 },
{ -4464, 10, -4 },
{ -28828, 10, -4 },
{ -27677, 10, -4 },
{ 39692, 10, -4 },
{ -18828, 10, -4 },
{ -10464, 10, -4 },
{ 7332, 10, -4 },
{ -33828, 10, -4 },
{ -11509, 10, -4 },
{ -17895, 10, -4 },
{ -1804, 10, -4 },
{ -13828, 10, -4 },
{ -3419, 10, -4 },
{ -18828, 10, -4 },
{ -28828, 10, -4 },
{ -33828, 10, -4 },
{ -33828, 10, -4 },
{ 15422, 10, -4 },
{ -43828, 10, -4 },
{ -43828, 10, -4 },
{ -48828, 10, -4 },
{ -33828, 10, -4 },
{ 24558, 10, -4 },
{ 14377, 10, -4 },
{ 3626, 10, -4 },
{ 32648, 10, -4 },
{ 22467, 10, -4 },
{ 31602, 10, -4 },
{ -28828, 10, -4 },
{ -28828, 10, -4 },
{ -33828, 10, -4 },
{ -18828, 10, -4 },
{ -28828, 10, -4 },
{ -13828, 10, -4 },
{ -18828, 10, -4 },
{ 48828, 10, -4 },
{ -17469, 10, -4 },
{ -14227, 10, -4 },
{ 2541, 10, -4 },
{ -701, 10, -4 },
{ -15728, 10, -4 },
{ -30728, 10, -4 },
{ -46928, 10, -4 },
{ -46928, 10, -4 },
{ -55028, 10, -4 },
{ -38577, 10, -4 },
{ -38577, 10, -4 },
{ 25206, 10, -4 },
{ 8713, 10, -4 },
{ -18, 10, -4 },
{ 8642, 10, -4 },
{ 727, 10, -3 },
{ 38312, 10, -4 },
{ 21819, 10, -4 },
{ -40028, 10, -4 },
{ -40028, 10, -4 },
{ -15728, 10, -4 },
{ -31928, 10, -4 },
{ -7628, 10, -4 },
{ 46306, 10, -4 },
{ 54492, 10, -4 },
{ 5135, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
20,
21,
22,
25,
26,
28,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
18,
19,
21,
22,
25,
26,
23,
23,
28,
29,
30,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 855, 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 8
},
{
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 10
},
{
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 '00000371E07B39004000000000000000000000000001600000003060
C0000000000000015000001F04100000000C0CE1D80E33C683C00408A802255274028218016122
100988004E6CC80E2622C4B99F873828E4D611D8E987B0C0200E00400000000800000080000000
100000000000000000'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-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-meth
oxyphenyl)imino-4-oxo-thiazolidin-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 "2021.10.14"
},
value sval "N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-meth
oxyphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]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-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyet
hyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]a
cetamide"
},
{
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-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-meth
oxyphenyl)imino-4-oxo-1,3-thiazolidin-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 "2021.10.14"
},
value sval "N-(4-fluorophenyl)-2-[2-[(E)-[3-(2-methoxyethyl)-2-(4-meth
oxyphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethan
amide"
},
{
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-(4-fluorophenyl)-2-[2-[(E)-[4-keto-3-(2-methoxyethyl)-2-
(4-methoxyphenyl)imino-thiazolidin-5-ylidene]methyl]phenoxy]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/C28H26FN3O5S/c1-35-16-15-32-27(34)25(38-28(32)31-
22-11-13-23(36-2)14-12-22)17-19-5-3-4-6-24(19)37-18-26(33)30-21-9-7-20(29)8-10
-21/h3-14,17H,15-16,18H2,1-2H3,(H,30,33)/b25-17+,31-28?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BFAKMDDHMAEVEK-CZIIDAIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "535.15772027"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H26FN3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "535.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCN1C(=O)C(=CC2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)SC1=NC4=C
C=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCN1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)F)/SC1=NC
4=CC=C(C=C4)OC"
},
{
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 { 115, 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 "535.15772027"
}
},
count {
heavy-atom 38,
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
}
}
}