PC-Compounds ::= {
{
id {
id cid 56337266
},
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
},
element {
s,
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
11,
11,
12,
12,
13,
13,
14,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
15,
15,
21,
25,
10,
26,
8,
10,
15,
26,
27,
45,
12,
13,
10,
14,
14,
19,
20,
17,
29,
18,
30,
31,
17,
18,
24,
32,
33,
22,
34,
23,
35,
22,
23,
36,
37,
38,
39,
40,
26,
41,
42,
28,
43,
44,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 1,
lbottom 10,
right 14,
rtop 11,
rbottom 31,
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
},
conformers {
{
x {
{ 63776, 10, -4 },
{ 80413, 10, -4 },
{ 45981, 10, -4 },
{ 48255, 10, -4 },
{ 45981, 10, -4 },
{ 65468, 10, -4 },
{ 2866, 10, -3 },
{ 69535, 10, -4 },
{ 54641, 10, -4 },
{ 55686, 10, -4 },
{ 45981, 10, -4 },
{ 63657, 10, -4 },
{ 7948, 10, -3 },
{ 45981, 10, -4 },
{ 70468, 10, -4 },
{ 7767, 10, -3 },
{ 67725, 10, -4 },
{ 83548, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 81737, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 57491, 10, -4 },
{ 83125, 10, -4 },
{ 40611, 10, -4 },
{ 6408, 10, -3 },
{ 89714, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 87401, 10, -4 },
{ 84259, 10, -4 },
{ 76073, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 1165, 10, -3 },
{ 18036, 10, -4 },
{ -29283, 10, -4 },
{ 32353, 10, -4 },
{ -49283, 10, -4 },
{ 27741, 10, -4 },
{ -49283, 10, -4 },
{ 36877, 10, -4 },
{ 15717, 10, -4 },
{ 25662, 10, -4 },
{ 717, 10, -4 },
{ 44967, 10, -4 },
{ 37922, 10, -4 },
{ 10717, 10, -4 },
{ 19081, 10, -4 },
{ 55148, 10, -4 },
{ 54102, 10, -4 },
{ 47058, 10, -4 },
{ -4283, 10, -4 },
{ -4283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -14283, 10, -4 },
{ 64283, 10, -4 },
{ -34283, 10, -4 },
{ -44283, 10, -4 },
{ -59283, 10, -4 },
{ -64283, 10, -4 },
{ 44319, 10, -4 },
{ 32906, 10, -4 },
{ 13817, 10, -4 },
{ 59118, 10, -4 },
{ 47706, 10, -4 },
{ -1183, 10, -4 },
{ -1183, 10, -4 },
{ -17383, 10, -4 },
{ -17383, 10, -4 },
{ 61761, 10, -4 },
{ 69947, 10, -4 },
{ 66805, 10, -4 },
{ -28457, 10, -4 },
{ -3536, 10, -3 },
{ -65109, 10, -4 },
{ -58206, 10, -4 },
{ -46183, 10, -4 },
{ -58914, 10, -4 },
{ -67383, 10, -4 },
{ -69652, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
11,
12,
13,
16,
16,
19,
20,
21,
21
},
aid2 {
12,
13,
19,
20,
17,
18,
17,
18,
22,
23,
22,
23
}
}
}
}
}
},
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 { 621, 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 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 6
},
{
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 '00000371E07B30006000000000000000000000000001600000003060
00000000000000014000001E04100000000C0CE1D80632C683C004088C02255250028208006122
180888804E6CC80E2622C4B19F873828E4D611D8E98790C0000E28000000000000005000000000
000000000000000000'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-ethyl-2-[4-[(Z)-[4-oxo-3-(p-tolyl)-2-thioxo-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-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanyliden
e-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-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-
2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide"
},
{
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-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanyliden
e-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-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxidanylidene-2-su
lfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]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 "N-ethyl-2-[4-[(Z)-[4-keto-3-(p-tolyl)-2-thioxo-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/C21H20N2O3S2/c1-3-22-19(24)13-26-17-10-6-15(7-11-
17)12-18-20(25)23(21(27)28-18)16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,22,24)
/b18-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JUIDQNRXTUMNMW-PDGQHHTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "412.09153485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C3=CC=C(C=C3)C"
},
{
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 { 116, 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 "412.09153485"
}
},
count {
heavy-atom 28,
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
}
}
}