PC-Compounds ::= {
{
id {
id cid 11233958
},
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 {
s,
s,
o,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
7,
11,
8,
12,
10,
7,
9,
14,
10,
12,
13,
21,
24,
8,
10,
11,
15,
16,
17,
18,
26,
27,
28,
29,
30,
19,
31,
20,
32,
21,
33,
34,
35,
36,
20,
37,
38,
22,
23,
39,
25,
40,
25,
41,
42
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 1,
lbottom 4,
right 8,
rtop 2,
rbottom 10,
parity same,
type planar
},
planar {
left 12,
ltop 2,
lbottom 5,
right 17,
rtop 33,
rbottom 21,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 68497, 10, -4 },
{ 65406, 10, -4 },
{ 46783, 10, -4 },
{ 78007, 10, -4 },
{ 103323, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 68497, 10, -4 },
{ 3732, 10, -3 },
{ 78007, 10, -4 },
{ 86097, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86097, 10, -4 },
{ 85052, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 95233, 10, -4 },
{ 96278, 10, -4 },
{ 105414, 10, -4 },
{ 112458, 10, -4 },
{ 113504, 10, -4 },
{ 88815, 10, -4 },
{ 92057, 10, -4 },
{ 55783, 10, -4 },
{ 51815, 10, -4 },
{ 43996, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 85449, 10, -4 },
{ 91218, 10, -4 },
{ 84404, 10, -4 },
{ 78886, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 91262, 10, -4 },
{ 106062, 10, -4 },
{ 117474, 10, -4 },
{ 119168, 10, -4 }
},
y {
{ -9937, 10, -4 },
{ -998, 10, -3 },
{ 15711, 10, -4 },
{ 6158, 10, -4 },
{ 311, 10, -3 },
{ -14578, 10, -4 },
{ -189, 10, -3 },
{ -189, 10, -3 },
{ 311, 10, -3 },
{ 6201, 10, -4 },
{ -689, 10, -3 },
{ -689, 10, -3 },
{ 8988, 10, -4 },
{ 15663, 10, -4 },
{ 811, 10, -3 },
{ -1189, 10, -3 },
{ -12767, 10, -4 },
{ 18934, 10, -4 },
{ 311, 10, -3 },
{ -689, 10, -3 },
{ -87, 10, -2 },
{ 1245, 10, -4 },
{ 5313, 10, -4 },
{ -10511, 10, -4 },
{ -565, 10, -4 },
{ 3416, 10, -4 },
{ 10697, 10, -4 },
{ 13737, 10, -4 },
{ 21556, 10, -4 },
{ 17589, 10, -4 },
{ 1431, 10, -3 },
{ -1809, 10, -3 },
{ -18934, 10, -4 },
{ 19582, 10, -4 },
{ 251, 10, -2 },
{ 18285, 10, -4 },
{ 621, 10, -3 },
{ -999, 10, -3 },
{ 4889, 10, -4 },
{ 11478, 10, -4 },
{ -14155, 10, -4 },
{ 1956, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
8,
9,
9,
11,
15,
16,
19,
21,
22,
23,
24
},
aid2 {
8,
12,
10,
12,
21,
24,
10,
11,
15,
16,
19,
20,
20,
22,
23,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 604, 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 0
},
{
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 2
},
{
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 '00000371E07B2000600000000000000000000000000162C000003C40
0000000000005801C000001E04000000000808C1D6043EC193081008A80135775400828020710A
3008D83C3864D80820E2E09191842008608600C8C8471000000000000000000001000000000000
000200000000000000'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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-
(2-pyridylmethylene)thiazolidin-4-one"
},
{
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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-
(2-pyridinylmethylidene)-4-thiazolidinone"
},
{
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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol
-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one"
},
{
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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-
(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one"
},
{
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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-
(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one"
},
{
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 "(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-
(2-pyridylmethylene)thiazolidin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17N3OS2/c1-3-22-16(12-13-8-6-7-11-20-13)25-17
(18(22)23)19-21(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/b16-12+,19-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYFLAORTCSDPFM-LJPFBKGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "367.08130452"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N3OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=CC2=CC=CC=N2)SC(=C3N(C4=CC=CC=C4S3)C)C1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1/C(=C\C2=CC=CC=N2)/S/C(=C\3/N(C4=CC=CC=C4S3)C)/C1=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 { 87, 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 "367.08130452"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}