PC-Compounds ::= {
{
id {
id cid 67571015
},
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
},
element {
s,
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,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23
},
aid2 {
5,
6,
4,
5,
7,
15,
21,
22,
6,
8,
9,
10,
16,
24,
25,
13,
26,
12,
27,
14,
28,
12,
17,
18,
29,
14,
30,
31,
19,
20,
23,
32,
19,
33,
20,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 5,
lbottom 27,
right 12,
rtop 29,
rbottom 11,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 43211, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 46318, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 64519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 37144, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 107249, 10, -4 },
{ 115719, 10, -4 },
{ 117988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 52384, 10, -4 },
{ 42177, 10, -4 }
},
y {
{ -16637, 10, -4 },
{ -543, 10, -4 },
{ -1725, 10, -3 },
{ -359, 10, -3 },
{ -859, 10, -3 },
{ -1359, 10, -3 },
{ 8962, 10, -4 },
{ 141, 10, -3 },
{ -859, 10, -3 },
{ -1859, 10, -3 },
{ -1725, 10, -3 },
{ -1725, 10, -3 },
{ -359, 10, -3 },
{ -1359, 10, -3 },
{ -1725, 10, -3 },
{ 16405, 10, -4 },
{ -25911, 10, -4 },
{ -859, 10, -3 },
{ -25911, 10, -4 },
{ -859, 10, -3 },
{ -25911, 10, -4 },
{ -859, 10, -3 },
{ 25911, 10, -4 },
{ 6042, 10, -4 },
{ 13842, 10, -4 },
{ 761, 10, -3 },
{ -3221, 10, -4 },
{ -2479, 10, -3 },
{ -2262, 10, -3 },
{ -49, 10, -3 },
{ -1669, 10, -3 },
{ 15127, 10, -4 },
{ -3128, 10, -3 },
{ -3221, 10, -4 },
{ -3128, 10, -3 },
{ -3221, 10, -4 },
{ -29011, 10, -4 },
{ -3128, 10, -3 },
{ -22811, 10, -4 },
{ -1169, 10, -3 },
{ -3221, 10, -4 },
{ -549, 10, -3 },
{ 27189, 10, -4 },
{ 30525, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
6,
8,
10,
11,
11,
13,
15,
15,
17,
18
},
aid2 {
5,
6,
4,
5,
6,
8,
10,
13,
14,
17,
18,
14,
19,
20,
19,
20
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 412, 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 2
},
{
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 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 '00000371E07B00004000000000000000000000000001600000003060
0000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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 "4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-d
imethyl-aniline"
},
{
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 "N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-iu
m-2-yl)ethenyl]aniline"
},
{
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 "N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-
1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline"
},
{
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 "N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-iu
m-2-yl)ethenyl]aniline"
},
{
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 "N,N-dimethyl-4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-iu
m-2-yl)ethenyl]aniline"
},
{
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 "[4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]pheny
l]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N2S/c1-4-15-22-18-7-5-6-8-19(18)23-20(22)14
-11-16-9-12-17(13-10-16)21(2)3/h4-14H,1,15H2,2-3H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DYPFRWCLRREKJN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "321.14254485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N2S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CC=C"
},
{
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 { 354, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.14254485"
}
},
count {
heavy-atom 23,
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
}
}
}