PC-Compounds ::= {
{
id {
id cid 22307088
},
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
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
11,
12,
13,
26,
10,
18,
22,
28,
9,
10,
11,
11,
19,
23,
28,
53,
13,
37,
38,
12,
14,
39,
40,
15,
41,
16,
17,
20,
42,
21,
43,
20,
21,
24,
25,
44,
45,
28,
46,
47,
29,
30,
33,
48,
34,
49,
50,
51,
52,
31,
32,
36,
31,
54,
32,
55,
56,
57,
35,
58,
35,
59,
60,
61,
62,
63
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 1,
lbottom 10,
right 14,
rtop 41,
rbottom 15,
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
},
conformers {
{
x {
{ 55686, 10, -4 },
{ 96236, 10, -4 },
{ 65856, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 70468, 10, -4 },
{ 69535, 10, -4 },
{ 2866, 10, -3 },
{ 80413, 10, -4 },
{ 63776, 10, -4 },
{ 65468, 10, -4 },
{ 54641, 10, -4 },
{ 86291, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63657, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 53712, 10, -4 },
{ 67725, 10, -4 },
{ 102114, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 47834, 10, -4 },
{ 61847, 10, -4 },
{ 51902, 10, -4 },
{ 2866, 10, -3 },
{ 78704, 10, -4 },
{ 85986, 10, -4 },
{ 88, 10, -1 },
{ 80718, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5119, 10, -3 },
{ 73891, 10, -4 },
{ 10713, 10, -3 },
{ 105758, 10, -4 },
{ 97098, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 41668, 10, -4 },
{ 64369, 10, -4 },
{ 48257, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 39207, 10, -4 },
{ 38626, 10, -4 },
{ 15413, 10, -4 },
{ -15738, 10, -4 },
{ -35738, 10, -4 },
{ 32626, 10, -4 },
{ 50422, 10, -4 },
{ -35738, 10, -4 },
{ 31581, 10, -4 },
{ 25195, 10, -4 },
{ 41287, 10, -4 },
{ 29262, 10, -4 },
{ 39671, 10, -4 },
{ 24262, 10, -4 },
{ 14262, 10, -4 },
{ 9262, 10, -4 },
{ 9262, 10, -4 },
{ -5738, 10, -4 },
{ 58512, 10, -4 },
{ -738, 10, -4 },
{ -738, 10, -4 },
{ -20738, 10, -4 },
{ -45738, 10, -4 },
{ 57467, 10, -4 },
{ 67648, 10, -4 },
{ 46716, 10, -4 },
{ -65738, 10, -4 },
{ -30738, 10, -4 },
{ -50738, 10, -4 },
{ -50738, 10, -4 },
{ -60738, 10, -4 },
{ -60738, 10, -4 },
{ 65557, 10, -4 },
{ 75738, 10, -4 },
{ 74692, 10, -4 },
{ -75738, 10, -4 },
{ 25621, 10, -4 },
{ 28863, 10, -4 },
{ 45631, 10, -4 },
{ 42389, 10, -4 },
{ 27362, 10, -4 },
{ 12362, 10, -4 },
{ 12362, 10, -4 },
{ -3838, 10, -4 },
{ -3838, 10, -4 },
{ -14912, 10, -4 },
{ -21814, 10, -4 },
{ 51803, 10, -4 },
{ 68296, 10, -4 },
{ 43072, 10, -4 },
{ 51732, 10, -4 },
{ 5036, 10, -3 },
{ -32638, 10, -4 },
{ -47638, 10, -4 },
{ -47638, 10, -4 },
{ -63838, 10, -4 },
{ -63838, 10, -4 },
{ 64909, 10, -4 },
{ 81402, 10, -4 },
{ 79708, 10, -4 },
{ -75738, 10, -4 },
{ -81938, 10, -4 },
{ -75738, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
17,
18,
18,
19,
19,
23,
23,
24,
25,
27,
27,
29,
30,
33,
34
},
aid2 {
16,
17,
20,
21,
20,
21,
24,
25,
29,
30,
33,
34,
31,
32,
31,
32,
35,
35
}
}
}
}
}
},
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 { 795, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 9
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
C0000000000000015000001E04100000000C0CE1D80633C683C00408A802255274028218016122
100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E28000000000000005000000000
000000000000000000'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 "2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-thiazoli
din-5-ylidene]methyl]phenoxy]-N-(p-tolyl)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 "2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-5-thiazo
lidinylidene]methyl]phenoxy]-N-(4-methylphenyl)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 "2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1
,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide"
},
{
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 "2-[4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thia
zolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)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 "2-[4-[(E)-[3-(2-methoxyethyl)-4-oxidanylidene-2-phenylimin
o-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)ethanamide"
},
{
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 "2-[4-[(E)-[4-keto-3-(2-methoxyethyl)-2-phenylimino-thiazol
idin-5-ylidene]methyl]phenoxy]-N-(p-tolyl)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/C28H27N3O4S/c1-20-8-12-23(13-9-20)29-26(32)19-35-
24-14-10-21(11-15-24)18-25-27(33)31(16-17-34-2)28(36-25)30-22-6-4-3-5-7-22/h3-
15,18H,16-17,19H2,1-2H3,(H,29,32)/b25-18+,30-28?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HNVUTIWVMYNGHE-VOCGCAAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "501.17222752"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H27N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "501.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N(C(=NC4=CC=CC
=C4)S3)CCOC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)N(C(=NC4=CC
=CC=C4)S3)CCOC"
},
{
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 { 106, 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 "501.17222752"
}
},
count {
heavy-atom 36,
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
}
}
}