PC-Compounds ::= {
{
id {
id cid 44669537
},
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
},
element {
s,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
11,
13,
5,
14,
15,
12,
13,
24,
7,
8,
9,
10,
16,
9,
25,
10,
26,
27,
28,
12,
17,
18,
19,
29,
30,
31,
32,
33,
34,
20,
35,
21,
36,
22,
37,
23,
24,
23,
38,
22,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
double,
triple,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 6,
lbottom 35,
right 20,
rtop 38,
rbottom 23,
parity opposite,
type planar
},
planar {
left 19,
ltop 13,
lbottom 24,
right 23,
rtop 41,
rbottom 20,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 122619, 10, -4 },
{ 46783, 10, -4 },
{ 72619, 10, -4 },
{ 112619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 127619, 10, -4 },
{ 127619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 110719, 10, -4 },
{ 110719, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 122249, 10, -4 },
{ 130719, 10, -4 },
{ 132988, 10, -4 },
{ 132988, 10, -4 },
{ 130719, 10, -4 },
{ 122249, 10, -4 },
{ 79519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 }
},
y {
{ 12377, 10, -4 },
{ -1299, 10, -3 },
{ -3717, 10, -4 },
{ 21651, 10, -4 },
{ -1299, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ 1039, 10, -4 },
{ -2702, 10, -3 },
{ 1039, 10, -4 },
{ -2702, 10, -3 },
{ -24751, 10, -4 },
{ -2702, 10, -3 },
{ -18551, 10, -4 },
{ -743, 10, -3 },
{ 1039, 10, -4 },
{ -123, 10, -3 },
{ -1836, 10, -3 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ 1039, 10, -4 },
{ 1243, 10, -3 },
{ -377, 10, -3 },
{ -9699, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
6,
6,
7,
8,
11,
11,
12,
17,
18,
21
},
aid2 {
11,
13,
12,
13,
7,
8,
9,
10,
9,
10,
12,
17,
18,
21,
22,
22
}
}
}
}
}
},
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 { 522, 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 4
},
{
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 0
},
{
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 4
},
{
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 '00000371E07B00004000000000000000000000000001600000003060
0000000000005801F400001C04000000000C08815E0432C1B3081008B40724624400A3F0A0610A
3848983C38649808A0A2E09191842008608000E8C8071080000E08000000000001001000000000
000200000000000000'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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phen
yl]penta-2,4-dienenitrile"
},
{
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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phen
yl]penta-2,4-dienenitrile"
},
{
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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dime
thylamino)phenyl]penta-2,4-dienenitrile"
},
{
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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phen
yl]penta-2,4-dienenitrile"
},
{
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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phen
yl]penta-2,4-dienenitrile"
},
{
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 "(2E,4E)-2-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phen
yl]penta-2,4-dienenitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H17N3S/c1-23(2)17-12-10-15(11-13-17)6-5-7-16(1
4-21)20-22-18-8-3-4-9-19(18)24-20/h3-13H,1-2H3/b6-5+,16-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QTBLSLSGZBLXPO-OWRQJNCQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.11431873"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H17N3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C=CC=C(C#N)C2=NC3=CC=CC=C3S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)/C=C/C=C(\C#N)/C2=NC3=CC=CC=C3S2"
},
{
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 { 682, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.11431873"
}
},
count {
heavy-atom 24,
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
}
}
}