PC-Compounds ::= {
{
id {
id cid 49879767
},
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 17,
rbottom 43,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 115738, 10, -4 },
{ 2, 10, 0 },
{ 119686, 10, -4 },
{ 80622, 10, -4 },
{ 100216, 10, -4 },
{ 155886, 10, -4 },
{ 63301, 10, -4 },
{ 117429, 10, -4 },
{ 132375, 10, -4 },
{ 54641, 10, -4 },
{ 121497, 10, -4 },
{ 107648, 10, -4 },
{ 122429, 10, -4 },
{ 106603, 10, -4 },
{ 115619, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 138252, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 148198, 10, -4 },
{ 134185, 10, -4 },
{ 113808, 10, -4 },
{ 154075, 10, -4 },
{ 140063, 10, -4 },
{ 150008, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 165831, 10, -4 },
{ 126637, 10, -4 },
{ 125804, 10, -4 },
{ 110479, 10, -4 },
{ 111312, 10, -4 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 150719, 10, -4 },
{ 128019, 10, -4 },
{ 118824, 10, -4 },
{ 110164, 10, -4 },
{ 108792, 10, -4 },
{ 160241, 10, -4 },
{ 137541, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 165183, 10, -4 },
{ 171997, 10, -4 },
{ 166479, 10, -4 }
},
y {
{ -9805, 10, -4 },
{ -5738, 10, -4 },
{ 32648, 10, -4 },
{ -20738, 10, -4 },
{ 10899, 10, -4 },
{ 28942, 10, -4 },
{ -10738, 10, -4 },
{ 6287, 10, -4 },
{ -3419, 10, -4 },
{ -25738, 10, -4 },
{ 15422, 10, -4 },
{ 4207, 10, -4 },
{ -2374, 10, -4 },
{ -5738, 10, -4 },
{ 23512, 10, -4 },
{ -10738, 10, -4 },
{ -20738, 10, -4 },
{ -25738, 10, -4 },
{ -25738, 10, -4 },
{ 4671, 10, -4 },
{ -35738, 10, -4 },
{ -35738, 10, -4 },
{ -40738, 10, -4 },
{ -25738, 10, -4 },
{ 3626, 10, -4 },
{ 13807, 10, -4 },
{ 40738, 10, -4 },
{ 11716, 10, -4 },
{ 21897, 10, -4 },
{ 20852, 10, -4 },
{ -20738, 10, -4 },
{ -20738, 10, -4 },
{ -10738, 10, -4 },
{ -25738, 10, -4 },
{ -5738, 10, -4 },
{ -20738, 10, -4 },
{ -10738, 10, -4 },
{ 27896, 10, -4 },
{ 11955, 10, -4 },
{ 19882, 10, -4 },
{ 26979, 10, -4 },
{ 19052, 10, -4 },
{ -7638, 10, -4 },
{ -22638, 10, -4 },
{ -38838, 10, -4 },
{ -38838, 10, -4 },
{ -46938, 10, -4 },
{ -30487, 10, -4 },
{ -30487, 10, -4 },
{ -2038, 10, -4 },
{ 14455, 10, -4 },
{ 44382, 10, -4 },
{ 45754, 10, -4 },
{ 37094, 10, -4 },
{ 11068, 10, -4 },
{ 27561, 10, -4 },
{ -31938, 10, -4 },
{ -7638, 10, -4 },
{ -31938, 10, -4 },
{ 462, 10, -4 },
{ -23838, 10, -4 },
{ 2173, 10, -3 },
{ 27248, 10, -4 },
{ 34062, 10, -4 }
},
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 "2021.05.07"
},
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 { 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
value sval "N-(4-fluorophenyl)-2-[2-[(Z)-[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 "2021.05.07"
},
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 "2021.05.07"
},
value sval "BFAKMDDHMAEVEK-ZLVHZUDPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.15772027"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H26FN3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value fval { 115, 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 "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
}
}
}