PC-Compounds ::= {
{
id {
id cid 70477033
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
i,
cl,
s,
n,
n,
n,
c,
c,
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
16,
11,
12,
7,
9,
11,
10,
17,
18,
22,
27,
28,
8,
29,
30,
10,
31,
32,
12,
13,
33,
34,
14,
15,
16,
35,
20,
36,
19,
37,
19,
38,
39,
40,
41,
42,
43,
44,
21,
45,
22,
23,
24,
25,
46,
26,
47,
26,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 11,
lbottom 36,
right 20,
rtop 21,
rbottom 45,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 43742, 10, -4 },
{ 0, 10, 0 },
{ 35443, 10, -4 },
{ 35443, 10, -4 },
{ 61226, 10, -4 },
{ 66279, 10, -4 },
{ 3855, 10, -3 },
{ 48335, 10, -4 },
{ 25981, 10, -4 },
{ 51441, 10, -4 },
{ 41279, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 51279, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 64333, 10, -4 },
{ 67905, 10, -4 },
{ 866, 10, -3 },
{ 56279, 10, -4 },
{ 66279, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 81279, 10, -4 },
{ 81279, 10, -4 },
{ 86279, 10, -4 },
{ 71279, 10, -4 },
{ 56279, 10, -4 },
{ 38344, 10, -4 },
{ 32411, 10, -4 },
{ 4854, 10, -3 },
{ 54473, 10, -4 },
{ 51236, 10, -4 },
{ 45303, 10, -4 },
{ 1732, 10, -3 },
{ 54379, 10, -4 },
{ 1732, 10, -3 },
{ 70226, 10, -4 },
{ 66259, 10, -4 },
{ 5844, 10, -3 },
{ 6329, 10, -3 },
{ 72045, 10, -4 },
{ 72519, 10, -4 },
{ 3291, 10, -4 },
{ 53179, 10, -4 },
{ 68179, 10, -4 },
{ 84379, 10, -4 },
{ 84379, 10, -4 },
{ 92479, 10, -4 },
{ 6591, 10, -3 },
{ 74379, 10, -4 },
{ 76648, 10, -4 },
{ 56279, 10, -4 },
{ 50079, 10, -4 },
{ 56279, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 7499, 10, -3 },
{ 56943, 10, -4 },
{ 73037, 10, -4 },
{ 96172, 10, -4 },
{ 39009, 10, -4 },
{ 82543, 10, -4 },
{ 84605, 10, -4 },
{ 6999, 10, -3 },
{ 9411, 10, -3 },
{ 6499, 10, -3 },
{ 5999, 10, -3 },
{ 7499, 10, -3 },
{ 6499, 10, -3 },
{ 5499, 10, -3 },
{ 6999, 10, -3 },
{ 105677, 10, -4 },
{ 88729, 10, -4 },
{ 5999, 10, -3 },
{ 5633, 10, -3 },
{ 5633, 10, -3 },
{ 47669, 10, -4 },
{ 6499, 10, -3 },
{ 47669, 10, -4 },
{ 6499, 10, -3 },
{ 5633, 10, -3 },
{ 30349, 10, -4 },
{ 39009, 10, -4 },
{ 88739, 10, -4 },
{ 83416, 10, -4 },
{ 78408, 10, -4 },
{ 83731, 10, -4 },
{ 100306, 10, -4 },
{ 94983, 10, -4 },
{ 8119, 10, -3 },
{ 70359, 10, -4 },
{ 4879, 10, -3 },
{ 103751, 10, -4 },
{ 11157, 10, -3 },
{ 107603, 10, -4 },
{ 84588, 10, -4 },
{ 84114, 10, -4 },
{ 9287, 10, -3 },
{ 5689, 10, -3 },
{ 5096, 10, -3 },
{ 70359, 10, -4 },
{ 423, 10, -2 },
{ 70359, 10, -4 },
{ 5633, 10, -3 },
{ 27249, 10, -4 },
{ 2498, 10, -3 },
{ 33449, 10, -4 },
{ 45209, 10, -4 },
{ 39009, 10, -4 },
{ 32809, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
9,
9,
12,
13,
14,
15,
16,
21,
21,
22,
23,
24,
25
},
aid2 {
11,
12,
9,
11,
12,
13,
15,
16,
20,
19,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
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 { 484, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 7
},
{
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 '00000371E07B00004402000000000000000000000001600000003060
0000000000005801F400001C06000000000C0AC15E2432C1B30C1008A4032462440083F0A0610F
3848D83C3866980820A2E1D391842008608000E8C8071080000E00020000020201000004000004
040200000000000000'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 "2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazo
l-3-ium-2-yl]vinyl]-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 "2021.05.07"
},
value sval "2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazo
l-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;iodide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazo
l-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 "2021.05.07"
},
value sval "2-[2-[5-chloro-3-[3-(dimethylamino)propyl]-1,3-benzothiazo
l-3-ium-2-yl]ethenyl]-N,N-dimethylaniline;iodide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[5-chloranyl-3-[3-(dimethylamino)propyl]-1,3-benzothi
azol-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 "2021.05.07"
},
value sval "3-[5-chloro-2-[2-[2-(dimethylamino)phenyl]vinyl]-1,3-benzo
thiazol-3-ium-3-yl]propyl-dimethyl-amine;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27ClN3S.HI/c1-24(2)14-7-15-26-20-16-18(23)11-
12-21(20)27-22(26)13-10-17-8-5-6-9-19(17)25(3)4;/h5-6,8-13,16H,7,14-15H2,1-4H3
;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 "QPJJSRRKADBIAV-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 "527.06589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27ClIN3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.9"
},
{
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)CCC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3N(C)C.[I-]"
},
{
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)CCC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=CC=C3N(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 "2021.05.07"
},
value fval { 386, 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 "527.06589"
}
},
count {
heavy-atom 28,
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
}
}
}