PC-Compounds ::= {
{
id {
id cid 52239274
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
7,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
8,
9,
18,
25,
20,
26,
11,
8,
10,
24,
8,
11,
24,
27,
10,
13,
14,
15,
16,
17,
19,
21,
28,
22,
29,
16,
30,
31,
18,
32,
20,
23,
33,
23,
22,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
triple,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 24,
below 27,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 11,
lbottom 30,
right 16,
rtop 31,
rbottom 12,
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 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107619, 10, -4 },
{ 67619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 59519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80719, 10, -4 },
{ 79519, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 110719, 10, -4 },
{ 122619, 10, -4 },
{ 128819, 10, -4 },
{ 122619, 10, -4 },
{ 122249, 10, -4 },
{ 130719, 10, -4 },
{ 132988, 10, -4 }
},
y {
{ 12377, 10, -4 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ -1299, 10, -3 },
{ -3717, 10, -4 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ -1299, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -21651, 10, -4 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ 9699, 10, -4 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ 1039, 10, -4 },
{ -1836, 10, -3 },
{ 1039, 10, -4 },
{ -2702, 10, -3 },
{ 1243, 10, -3 },
{ -377, 10, -3 },
{ -2702, 10, -3 },
{ -187, 10, -3 },
{ 433, 10, -3 },
{ 1053, 10, -3 },
{ -24751, 10, -4 },
{ -2702, 10, -3 },
{ -18551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
9,
9,
10,
12,
12,
13,
14,
17,
18,
19,
20,
21
},
aid2 {
8,
9,
8,
10,
24,
10,
13,
14,
17,
19,
21,
22,
18,
20,
23,
23,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 573, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04000000000D0C81DE0232C7B2081408BC07A472440083F8A0612A
3848983D36ECD80DA6AAE4B19B84302A64C011EAE98F90C0100E20000100000041004000020000
008200000000000000'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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3
-oxo-pent-4-enenitrile"
},
{
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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3
-oxo-4-pentenenitrile"
},
{
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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dime
thoxyphenyl)-3-oxopent-4-enenitrile"
},
{
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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3
-oxopent-4-enenitrile"
},
{
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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3
-oxidanylidene-pent-4-enenitrile"
},
{
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 "(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3
-keto-pent-4-enenitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H16N2O3S/c1-24-17-10-8-13(11-18(17)25-2)7-9-16
(23)14(12-21)20-22-15-5-3-4-6-19(15)26-20/h3-11,14H,1-2H3/b9-7+/t14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RIAAEPXFKRUTOM-RCQQVGEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.08816355"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H16N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C=CC(=O)C(C#N)C2=NC3=CC=CC=C3S2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)/C=C/C(=O)[C@@H](C#N)C2=NC3=CC=CC=C3S2)OC"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.08816355"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}