PC-Compounds ::= {
{
id {
id cid 60146258
},
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
},
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,
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,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
12,
16,
10,
17,
25,
33,
20,
23,
15,
16,
39,
16,
20,
23,
24,
46,
10,
11,
13,
14,
12,
34,
20,
18,
35,
19,
36,
21,
22,
23,
37,
38,
19,
40,
41,
26,
42,
27,
43,
28,
29,
26,
27,
44,
45,
30,
47,
31,
48,
32,
49,
32,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 9,
lbottom 34,
right 12,
rtop 1,
rbottom 20,
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
},
conformers {
{
x {
{ 107078, 10, -4 },
{ 71962, 10, -4 },
{ 147226, 10, -4 },
{ 91556, 10, -4 },
{ 54641, 10, -4 },
{ 123714, 10, -4 },
{ 108769, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 129592, 10, -4 },
{ 113769, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 98988, 10, -4 },
{ 125525, 10, -4 },
{ 139537, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 141348, 10, -4 },
{ 131403, 10, -4 },
{ 145415, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 157171, 10, -4 },
{ 83913, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 126236, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 119359, 10, -4 },
{ 142059, 10, -4 },
{ 128881, 10, -4 },
{ 151581, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 156523, 10, -4 },
{ 163337, 10, -4 },
{ 157819, 10, -4 }
},
y {
{ -3907, 10, -4 },
{ -1484, 10, -3 },
{ 3484, 10, -3 },
{ 16797, 10, -4 },
{ -484, 10, -3 },
{ 2479, 10, -4 },
{ 12185, 10, -4 },
{ -1984, 10, -3 },
{ -1484, 10, -3 },
{ -1984, 10, -3 },
{ -484, 10, -3 },
{ 16, 10, -3 },
{ -1984, 10, -3 },
{ -2984, 10, -3 },
{ 10569, 10, -4 },
{ 3524, 10, -4 },
{ -1984, 10, -3 },
{ -2984, 10, -3 },
{ -3484, 10, -3 },
{ 10106, 10, -4 },
{ 19705, 10, -4 },
{ 9524, 10, -4 },
{ -1484, 10, -3 },
{ -1484, 10, -3 },
{ 2675, 10, -3 },
{ 27795, 10, -4 },
{ 17614, 10, -4 },
{ -484, 10, -3 },
{ -1984, 10, -3 },
{ 16, 10, -3 },
{ -1484, 10, -3 },
{ -484, 10, -3 },
{ 33794, 10, -4 },
{ -174, 10, -3 },
{ -1674, 10, -3 },
{ -3294, 10, -3 },
{ -24589, 10, -4 },
{ -24589, 10, -4 },
{ -3185, 10, -4 },
{ -3294, 10, -3 },
{ -4104, 10, -3 },
{ 20353, 10, -4 },
{ 386, 10, -3 },
{ 33459, 10, -4 },
{ 16966, 10, -4 },
{ -2604, 10, -3 },
{ -174, 10, -3 },
{ -2604, 10, -3 },
{ 636, 10, -3 },
{ -1794, 10, -3 },
{ -174, 10, -3 },
{ 27628, 10, -4 },
{ 33146, 10, -4 },
{ 3996, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
13,
14,
15,
15,
18,
21,
22,
24,
24,
25,
25,
28,
29,
30,
31
},
aid2 {
10,
13,
14,
18,
19,
21,
22,
19,
26,
27,
28,
29,
26,
27,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 742, 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 5
},
{
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 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 '00000371E07B38004000000000000000000000000001000000003060
C0000000000000015000001E04100000000C0CA1D80233C682C00408A802255274028218016122
10098800466CC80E2622C4B99F873828E4D411D8E987B0C0200E00400000000800000080000000
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 "2-[2-[(Z)-[2-(4-methoxyanilino)-4-oxo-thiazol-5-ylidene]me
thyl]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-[2-[(Z)-[2-(4-methoxyanilino)-4-oxo-5-thiazolylidene]met
hyl]phenoxy]-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-[2-[(Z)-[2-(4-methoxyanilino)-4-oxo-1,3-thiazol-5
-ylidene]methyl]phenoxy]-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-[2-[(Z)-[2-(4-methoxyanilino)-4-oxo-1,3-thiazol-5-yliden
e]methyl]phenoxy]-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-[2-[(Z)-[2-[(4-methoxyphenyl)amino]-4-oxidanylidene-1,3-
thiazol-5-ylidene]methyl]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-[2-[(Z)-[4-keto-2-(p-anisidino)-2-thiazolin-5-ylidene]me
thyl]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/C25H21N3O4S/c1-31-20-13-11-19(12-14-20)27-25-28-2
4(30)22(33-25)15-17-7-5-6-10-21(17)32-16-23(29)26-18-8-3-2-4-9-18/h2-15H,16H2,
1H3,(H,26,29)(H,27,28,30)/b22-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQSZTGBBMQYRAO-JCMHNJIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "459.12527733"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)NC4=CC=CC=C
4)S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)NC2=NC(=O)/C(=C/C3=CC=CC=C3OCC(=O)NC4=CC=CC
=C4)/S2"
},
{
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 { 114, 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 "459.12527733"
}
},
count {
heavy-atom 33,
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
}
}
}