PC-Compounds ::= {
{
id {
id cid 67570951
},
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 {
i,
cl,
s,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
16,
7,
8,
6,
7,
10,
14,
22,
23,
8,
9,
11,
12,
16,
24,
25,
26,
27,
15,
28,
17,
29,
15,
18,
19,
20,
21,
30,
17,
31,
20,
32,
21,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 7,
lbottom 28,
right 15,
rtop 30,
rbottom 13,
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 {
{ 50827, 10, -4 },
{ 0, 10, 0 },
{ 35443, 10, -4 },
{ 35443, 10, -4 },
{ 96279, 10, -4 },
{ 25981, 10, -4 },
{ 41279, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 3855, 10, -3 },
{ 51279, 10, -4 },
{ 1732, 10, -3 },
{ 66279, 10, -4 },
{ 86279, 10, -4 },
{ 56279, 10, -4 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 81279, 10, -4 },
{ 81279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 1732, 10, -3 },
{ 44443, 10, -4 },
{ 40476, 10, -4 },
{ 32656, 10, -4 },
{ 54379, 10, -4 },
{ 1732, 10, -3 },
{ 53179, 10, -4 },
{ 3291, 10, -4 },
{ 68179, 10, -4 },
{ 68179, 10, -4 },
{ 84379, 10, -4 },
{ 84379, 10, -4 },
{ 9591, 10, -3 },
{ 104379, 10, -4 },
{ 106648, 10, -4 },
{ 106648, 10, -4 },
{ 104379, 10, -4 },
{ 9591, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 57665, 10, -4 },
{ 39618, 10, -4 },
{ 55712, 10, -4 },
{ 39005, 10, -4 },
{ 52665, 10, -4 },
{ 47665, 10, -4 },
{ 42665, 10, -4 },
{ 57665, 10, -4 },
{ 65218, 10, -4 },
{ 47665, 10, -4 },
{ 37665, 10, -4 },
{ 39005, 10, -4 },
{ 39005, 10, -4 },
{ 39005, 10, -4 },
{ 52665, 10, -4 },
{ 42665, 10, -4 },
{ 30345, 10, -4 },
{ 47665, 10, -4 },
{ 30345, 10, -4 },
{ 47665, 10, -4 },
{ 30345, 10, -4 },
{ 47665, 10, -4 },
{ 63865, 10, -4 },
{ 63292, 10, -4 },
{ 71111, 10, -4 },
{ 67144, 10, -4 },
{ 53035, 10, -4 },
{ 31465, 10, -4 },
{ 33636, 10, -4 },
{ 39565, 10, -4 },
{ 24975, 10, -4 },
{ 53035, 10, -4 },
{ 24975, 10, -4 },
{ 53035, 10, -4 },
{ 27245, 10, -4 },
{ 24975, 10, -4 },
{ 33445, 10, -4 },
{ 44565, 10, -4 },
{ 53035, 10, -4 },
{ 50765, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
8,
9,
12,
13,
13,
14,
14,
16,
18,
19
},
aid2 {
7,
8,
6,
7,
8,
9,
12,
16,
17,
18,
19,
20,
21,
17,
20,
21
}
}
}
}
}
},
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 { 393, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 3
},
{
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 '00000371E07B00004402000000000000000000000001600000003060
0000000000005801F400001C06000000000C0A815E2432C1B30C1008A4032462440083F0A0610F
3848D83C3866980820A2E19391842008608000E8C8071080000E08020000020001001004000004
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 "4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)vi
nyl]-N,N-dimethyl-aniline;iodide"
},
{
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 "4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)et
henyl]-N,N-dimethylaniline;iodide"
},
{
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 "4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-
2-yl)ethenyl]-N,N-dimethylaniline;iodide"
},
{
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 "4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)et
henyl]-N,N-dimethylaniline;iodide"
},
{
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 "4-[(E)-2-(5-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl
)ethenyl]-N,N-dimethyl-aniline;iodide"
},
{
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 "[4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)v
inyl]phenyl]-dimethyl-amine;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18ClN2S.HI/c1-20(2)15-8-4-13(5-9-15)6-11-18-2
1(3)16-12-14(19)7-10-17(16)22-18;/h4-12H,1-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AKXBPYPZYSEPDT-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.99240"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18ClIN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(C)C.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C(SC2=C1C=C(C=C2)Cl)/C=C/C3=CC=C(C=C3)N(C)C.[I-]"
},
{
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 { 354, 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 "455.99240"
}
},
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 2,
tautomers -1
}
}
}