PC-Compounds ::= {
{
id {
id cid 67571017
},
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,
45
},
element {
br,
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 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
6,
7,
5,
6,
8,
16,
22,
23,
7,
9,
10,
11,
17,
25,
26,
14,
27,
13,
28,
15,
29,
13,
18,
19,
30,
15,
31,
32,
20,
21,
24,
33,
20,
34,
21,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
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 10,
ltop 6,
lbottom 28,
right 13,
rtop 12,
rbottom 30,
parity any,
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,
45
},
conformers {
{
x {
{ 49181, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 92988, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 35259, 10, -4 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 1403, 10, -3 },
{ 62988, 10, -4 },
{ 52988, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 82988, 10, -4 },
{ 45044, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 97988, 10, -4 },
{ 97988, 10, -4 },
{ 4815, 10, -3 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 1403, 10, -3 },
{ 51088, 10, -4 },
{ 1403, 10, -3 },
{ 49888, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 49184, 10, -4 },
{ 64888, 10, -4 },
{ 64888, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 92619, 10, -4 },
{ 101088, 10, -4 },
{ 103358, 10, -4 },
{ 103358, 10, -4 },
{ 101088, 10, -4 },
{ 92619, 10, -4 },
{ 54217, 10, -4 },
{ 4401, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 39619, 10, -4 },
{ 55714, 10, -4 },
{ 39006, 10, -4 },
{ 52666, 10, -4 },
{ 47666, 10, -4 },
{ 42666, 10, -4 },
{ 65219, 10, -4 },
{ 57666, 10, -4 },
{ 47666, 10, -4 },
{ 37666, 10, -4 },
{ 39006, 10, -4 },
{ 39006, 10, -4 },
{ 52666, 10, -4 },
{ 42666, 10, -4 },
{ 39006, 10, -4 },
{ 67281, 10, -4 },
{ 47666, 10, -4 },
{ 30346, 10, -4 },
{ 47666, 10, -4 },
{ 30346, 10, -4 },
{ 30346, 10, -4 },
{ 47666, 10, -4 },
{ 76786, 10, -4 },
{ 71415, 10, -4 },
{ 66092, 10, -4 },
{ 63866, 10, -4 },
{ 53036, 10, -4 },
{ 31466, 10, -4 },
{ 33637, 10, -4 },
{ 55766, 10, -4 },
{ 39566, 10, -4 },
{ 62666, 10, -4 },
{ 53036, 10, -4 },
{ 24976, 10, -4 },
{ 53036, 10, -4 },
{ 24976, 10, -4 },
{ 27246, 10, -4 },
{ 24976, 10, -4 },
{ 33446, 10, -4 },
{ 44566, 10, -4 },
{ 53036, 10, -4 },
{ 50766, 10, -4 },
{ 78065, 10, -4 },
{ 81401, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
7,
9,
10,
11,
12,
12,
14,
16,
16,
18,
19
},
aid2 {
6,
7,
5,
6,
7,
9,
11,
14,
13,
15,
18,
19,
15,
20,
21,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 3
},
{
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 '00000371E07B00004010000000000000000000000001600000003060
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-[2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimet
hyl-aniline;bromide"
},
{
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-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-
yl)ethenyl]aniline;bromide"
},
{
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-[2-(3-prop-2-enyl-1,3-benzoth
iazol-3-ium-2-yl)ethenyl]aniline;bromide"
},
{
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-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-
yl)ethenyl]aniline;bromide"
},
{
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-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-
yl)ethenyl]aniline;bromide"
},
{
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-[2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-d
imethyl-amine;bromide"
},
{
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.BrH/c1-4-15-22-18-7-5-6-8-19(18)23-20(2
2)14-11-16-9-12-17(13-10-16)21(2)3;/h4-14H,1,15H2,2-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDVLBJBRQMWWDU-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.06088"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21BrN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "401.4"
},
{
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.[Br-]"
},
{
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=CC2=[N+](C3=CC=CC=C3S2)CC=C.[Br-]"
},
{
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 "400.06088"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}