PC-Compounds ::= {
{
id {
id cid 44821289
},
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
},
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,
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,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
12,
13,
12,
11,
16,
21,
22,
8,
11,
12,
22,
23,
42,
9,
10,
30,
10,
31,
32,
33,
34,
13,
14,
15,
35,
16,
17,
18,
19,
36,
20,
37,
20,
38,
39,
22,
40,
41,
25,
26,
27,
28,
29,
27,
43,
28,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 11,
right 14,
rtop 35,
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
},
conformers {
{
x {
{ 107648, 10, -4 },
{ 121497, 10, -4 },
{ 117817, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 122429, 10, -4 },
{ 54641, 10, -4 },
{ 132375, 10, -4 },
{ 140465, 10, -4 },
{ 14151, 10, -3 },
{ 115738, 10, -4 },
{ 117429, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 130153, 10, -4 },
{ 137747, 10, -4 },
{ 146425, 10, -4 },
{ 147695, 10, -4 },
{ 14001, 10, -3 },
{ 92573, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 16865, 10, -4 },
{ 2808, 10, -3 },
{ -6929, 10, -4 },
{ -808, 10, -3 },
{ 192, 10, -3 },
{ 10284, 10, -4 },
{ -1308, 10, -3 },
{ 9239, 10, -4 },
{ 3361, 10, -4 },
{ 13306, 10, -4 },
{ 2853, 10, -4 },
{ 18944, 10, -4 },
{ 692, 10, -3 },
{ 192, 10, -3 },
{ -808, 10, -3 },
{ -1308, 10, -3 },
{ -1308, 10, -3 },
{ -2308, 10, -3 },
{ -2308, 10, -3 },
{ -2808, 10, -3 },
{ -1308, 10, -3 },
{ -808, 10, -3 },
{ -808, 10, -3 },
{ 192, 10, -3 },
{ 192, 10, -3 },
{ -1308, 10, -3 },
{ 692, 10, -3 },
{ -808, 10, -3 },
{ 692, 10, -3 },
{ 3451, 10, -4 },
{ -2211, 10, -4 },
{ 1652, 10, -4 },
{ 13739, 10, -4 },
{ 19322, 10, -4 },
{ 502, 10, -3 },
{ -998, 10, -3 },
{ -2618, 10, -3 },
{ -2618, 10, -3 },
{ -3428, 10, -3 },
{ -17829, 10, -4 },
{ -17829, 10, -4 },
{ -1928, 10, -3 },
{ 502, 10, -3 },
{ -1928, 10, -3 },
{ 1312, 10, -3 },
{ -1118, 10, -3 },
{ 1229, 10, -3 },
{ 1002, 10, -3 },
{ 1551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
17,
18,
19,
23,
23,
24,
24,
25,
26
},
aid2 {
16,
17,
18,
19,
20,
20,
25,
26,
27,
28,
27,
28
}
}
}
}
}
},
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 { 684, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07B30006000000000000000000018000001600000003060
00000000000000014000001E04100000000C2CE1D80632C683C004088C02255250028208006122
180888004E6CC80E2622C4B19F873828E4D611D8E98790C0200E08000000000800001000000000
100000000000000000'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-[2-[(E)-(3-cyclopropyl-4-oxo-2-thioxo-thiazolidin-5-ylid
ene)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-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-5-thiazolid
inylidene)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-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-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-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazol
idin-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-[2-[(E)-(3-cyclopropyl-4-oxidanylidene-2-sulfanylidene-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-[2-[(E)-(3-cyclopropyl-4-keto-2-thioxo-thiazolidin-5-yli
dene)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/C22H20N2O3S2/c1-14-6-8-16(9-7-14)23-20(25)13-27-1
8-5-3-2-4-15(18)12-19-21(26)24(17-10-11-17)22(28)29-19/h2-9,12,17H,10-11,13H2,
1H3,(H,23,25)/b19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LBGYSAQXIPLAID-XDHOZWIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "424.09153485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H20N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "424.5"
},
{
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=CC=C2C=C3C(=O)N(C(=S)S3)C4CC4"
},
{
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=CC=C2/C=C/3\C(=O)N(C(=S)S3)C4C
C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 116, 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 "424.09153485"
}
},
count {
heavy-atom 29,
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
}
}
}