PC-Compounds ::= {
{
id {
id cid 56698488
},
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
},
element {
s,
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,
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,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
10,
12,
19,
22,
11,
18,
29,
25,
9,
11,
12,
12,
21,
25,
26,
49,
15,
36,
37,
11,
14,
14,
16,
17,
38,
39,
40,
41,
18,
42,
20,
43,
19,
20,
44,
23,
24,
25,
45,
46,
27,
47,
28,
48,
31,
32,
30,
50,
30,
51,
52,
53,
54,
55,
33,
56,
34,
57,
35,
58,
35,
59,
60
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 1,
lbottom 11,
right 14,
rtop 13,
rbottom 38,
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
},
conformers {
{
x {
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 48255, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 65468, 10, -4 },
{ 80413, 10, -4 },
{ 63301, 10, -4 },
{ 69535, 10, -4 },
{ 54641, 10, -4 },
{ 55686, 10, -4 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63657, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 86291, 10, -4 },
{ 54641, 10, -4 },
{ 82224, 10, -4 },
{ 96236, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 88101, 10, -4 },
{ 102114, 10, -4 },
{ 2, 10, 0 },
{ 98047, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 74675, 10, -4 },
{ 73842, 10, -4 },
{ 40611, 10, -4 },
{ 68673, 10, -4 },
{ 60013, 10, -4 },
{ 58641, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 76057, 10, -4 },
{ 98758, 10, -4 },
{ 68671, 10, -4 },
{ 8558, 10, -3 },
{ 10828, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 101691, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ 28808, 10, -4 },
{ -12125, 10, -4 },
{ 49512, 10, -4 },
{ -2125, 10, -4 },
{ -32125, 10, -4 },
{ 44899, 10, -4 },
{ 35194, 10, -4 },
{ -32125, 10, -4 },
{ 54035, 10, -4 },
{ 32875, 10, -4 },
{ 4282, 10, -3 },
{ 36239, 10, -4 },
{ 17875, 10, -4 },
{ 27875, 10, -4 },
{ 62125, 10, -4 },
{ 12875, 10, -4 },
{ 12875, 10, -4 },
{ 2875, 10, -4 },
{ -2125, 10, -4 },
{ 2875, 10, -4 },
{ 43284, 10, -4 },
{ -17125, 10, -4 },
{ 52419, 10, -4 },
{ 42239, 10, -4 },
{ -27125, 10, -4 },
{ -42125, 10, -4 },
{ 6051, 10, -3 },
{ 50329, 10, -4 },
{ 2875, 10, -4 },
{ 59464, 10, -4 },
{ -47125, 10, -4 },
{ -47125, 10, -4 },
{ -57125, 10, -4 },
{ -57125, 10, -4 },
{ -62125, 10, -4 },
{ 50568, 10, -4 },
{ 58495, 10, -4 },
{ 30975, 10, -4 },
{ 65769, 10, -4 },
{ 67141, 10, -4 },
{ 58481, 10, -4 },
{ 15975, 10, -4 },
{ 15975, 10, -4 },
{ -225, 10, -4 },
{ -18202, 10, -4 },
{ -11299, 10, -4 },
{ 53068, 10, -4 },
{ 36575, 10, -4 },
{ -29025, 10, -4 },
{ 66174, 10, -4 },
{ 49681, 10, -4 },
{ 8244, 10, -4 },
{ 5975, 10, -4 },
{ -2494, 10, -4 },
{ 6448, 10, -3 },
{ -44025, 10, -4 },
{ -44025, 10, -4 },
{ -60225, 10, -4 },
{ -60225, 10, -4 },
{ -68325, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
16,
17,
18,
19,
21,
21,
23,
24,
26,
26,
27,
28,
31,
32,
33,
34
},
aid2 {
16,
17,
18,
20,
19,
20,
23,
24,
27,
28,
31,
32,
30,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 { 789, 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 6
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122
100988004EECC80F2622C4B99F87382AE4D611DAE98790C0100E20000100000040004000020000
008000000000000000'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 "2-[4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-thiazolidin-5-ylide
ne)methyl]-2-methoxy-phenoxy]-N-phenyl-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 "2-[4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-5-thiazolidinyliden
e)methyl]-2-methoxyphenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazoli
din-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-y
lidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide"
},
{
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 "2-[4-[(Z)-(3-ethyl-4-oxidanylidene-2-phenylimino-1,3-thiaz
olidin-5-ylidene)methyl]-2-methoxy-phenoxy]-N-phenyl-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 "2-[4-[(Z)-(3-ethyl-4-keto-2-phenylimino-thiazolidin-5-ylid
ene)methyl]-2-methoxy-phenoxy]-N-phenyl-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/C27H25N3O4S/c1-3-30-26(32)24(35-27(30)29-21-12-8-
5-9-13-21)17-19-14-15-22(23(16-19)33-2)34-18-25(31)28-20-10-6-4-7-11-20/h4-17H
,3,18H2,1-2H3,(H,28,31)/b24-17-,29-27?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PSPFZFMAOVCXJP-FKMRTPQPSA-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 "487.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)C(=CC2=CC(=C(C=C2)OCC(=O)NC3=CC=CC=C3)OC)SC1=NC4=
CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)/C(=C/C2=CC(=C(C=C2)OCC(=O)NC3=CC=CC=C3)OC)/SC1=N
C4=CC=CC=C4"
},
{
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 { 106, 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 "487.15657746"
}
},
count {
heavy-atom 35,
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
}
}
}