PC-Compounds ::= {
{
id {
id cid 1580265
},
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
},
element {
br,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27
},
aid2 {
24,
12,
13,
13,
11,
14,
18,
42,
9,
11,
13,
14,
16,
33,
10,
28,
29,
14,
30,
31,
12,
15,
17,
32,
18,
19,
20,
21,
22,
23,
34,
24,
35,
25,
36,
26,
37,
26,
38,
27,
27,
39,
40,
41
},
order {
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 2,
lbottom 11,
right 15,
rtop 17,
rbottom 32,
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
},
conformers {
{
x {
{ 42863, 10, -4 },
{ 5501, 10, -3 },
{ 4241, 10, -3 },
{ 77611, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 681, 10, -2 },
{ 6501, 10, -3 },
{ 5192, 10, -3 },
{ 5135, 10, -3 },
{ 70888, 10, -4 },
{ 4269, 10, -3 },
{ 66821, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 56876, 10, -4 },
{ 72699, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 52808, 10, -4 },
{ 68631, 10, -4 },
{ 4269, 10, -3 },
{ 58686, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 77054, 10, -4 },
{ 3732, 10, -3 },
{ 5672, 10, -3 },
{ 53231, 10, -4 },
{ 78865, 10, -4 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 72276, 10, -4 },
{ 4269, 10, -3 },
{ 56164, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 48398, 10, -4 },
{ 19946, 10, -4 },
{ 7345, 10, -4 },
{ 7345, 10, -4 },
{ -25442, 10, -4 },
{ -35442, 10, -4 },
{ 4558, 10, -4 },
{ -25442, 10, -4 },
{ -5442, 10, -4 },
{ -10442, 10, -4 },
{ 10435, 10, -4 },
{ 19946, 10, -4 },
{ 10435, 10, -4 },
{ -20442, 10, -4 },
{ 28036, 10, -4 },
{ -35442, 10, -4 },
{ 37172, 10, -4 },
{ -40442, 10, -4 },
{ -40442, 10, -4 },
{ 38217, 10, -4 },
{ 45262, 10, -4 },
{ -50442, 10, -4 },
{ -50442, 10, -4 },
{ 47352, 10, -4 },
{ 54397, 10, -4 },
{ -55442, 10, -4 },
{ 55442, 10, -4 },
{ -11269, 10, -4 },
{ -4366, 10, -4 },
{ -4616, 10, -4 },
{ -11519, 10, -4 },
{ 27388, 10, -4 },
{ -22342, 10, -4 },
{ -37342, 10, -4 },
{ 33201, 10, -4 },
{ 44614, 10, -4 },
{ -53543, 10, -4 },
{ -53543, 10, -4 },
{ 59413, 10, -4 },
{ -61642, 10, -4 },
{ 61106, 10, -4 },
{ -38542, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
25
},
aid2 {
18,
19,
20,
21,
22,
23,
24,
25,
26,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 628, 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 5
},
{
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 '00000371C07B30006010000000000000000000000001600000003060
00000000000000014000001E0450080001AC0CC1D80430C683C002088C02255250008200006122
1C0888010F6CE80A262AD2D19384700864D611D8DB9790C0000E00000010000010000000002000
002000000000000000'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 "3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazo
lidin-3-yl]-N-(2-hydroxyphenyl)propanamide"
},
{
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 "3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylide
ne-3-thiazolidinyl]-N-(2-hydroxyphenyl)propanamide"
},
{
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 "3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulf
anylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide"
},
{
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 "3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylide
ne-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide"
},
{
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 "3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxidanylidene-2-s
ulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide"
},
{
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 "3-[(5Z)-5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin
-3-yl]-N-(2-hydroxyphenyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H15BrN2O3S2/c20-13-5-3-4-12(10-13)11-16-18(25)
22(19(26)27-16)9-8-17(24)21-14-6-1-2-7-15(14)23/h1-7,10-11,23H,8-9H2,(H,21,24)
/b16-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OWGXOPXDUDSDEQ-WJDWOHSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "461.97075"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H15BrN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)NC(=O)CCN2C(=O)C(=CC3=CC(=CC=C3)Br)SC2=S)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)NC(=O)CCN2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S)O"
},
{
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 { 127, 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 "461.97075"
}
},
count {
heavy-atom 27,
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
}
}
}