PC-Compounds ::= {
{
id {
id cid 70477034
},
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
},
element {
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 3,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
15,
10,
11,
6,
8,
10,
9,
16,
17,
21,
26,
27,
7,
28,
29,
9,
30,
31,
11,
12,
32,
33,
13,
14,
15,
34,
19,
35,
18,
36,
18,
37,
38,
39,
40,
41,
42,
43,
20,
44,
21,
22,
23,
24,
45,
25,
46,
25,
47,
48,
49,
50,
51,
52,
53,
54
},
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 13,
ltop 10,
lbottom 35,
right 19,
rtop 20,
rbottom 44,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 81226, 10, -4 },
{ 86279, 10, -4 },
{ 5855, 10, -3 },
{ 68335, 10, -4 },
{ 45981, 10, -4 },
{ 71441, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 84333, 10, -4 },
{ 87905, 10, -4 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 76279, 10, -4 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 6854, 10, -3 },
{ 74473, 10, -4 },
{ 71236, 10, -4 },
{ 65303, 10, -4 },
{ 3732, 10, -3 },
{ 74379, 10, -4 },
{ 3732, 10, -3 },
{ 90226, 10, -4 },
{ 86259, 10, -4 },
{ 7844, 10, -3 },
{ 8329, 10, -3 },
{ 92045, 10, -4 },
{ 92519, 10, -4 },
{ 23291, 10, -4 },
{ 73179, 10, -4 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 104379, 10, -4 },
{ 112479, 10, -4 },
{ 8591, 10, -3 },
{ 94379, 10, -4 },
{ 96648, 10, -4 },
{ 76279, 10, -4 },
{ 70079, 10, -4 },
{ 76279, 10, -4 }
},
y {
{ 6977, 10, -4 },
{ -1107, 10, -3 },
{ 5024, 10, -4 },
{ 28159, 10, -4 },
{ -29004, 10, -4 },
{ 14529, 10, -4 },
{ 16592, 10, -4 },
{ 1977, 10, -4 },
{ 26097, 10, -4 },
{ -3023, 10, -4 },
{ -8023, 10, -4 },
{ 6977, 10, -4 },
{ -3023, 10, -4 },
{ -13023, 10, -4 },
{ 1977, 10, -4 },
{ 37664, 10, -4 },
{ 20716, 10, -4 },
{ -8023, 10, -4 },
{ -11683, 10, -4 },
{ -11683, 10, -4 },
{ -20344, 10, -4 },
{ -3023, 10, -4 },
{ -20344, 10, -4 },
{ -3023, 10, -4 },
{ -11683, 10, -4 },
{ -37664, 10, -4 },
{ -29004, 10, -4 },
{ 20726, 10, -4 },
{ 15403, 10, -4 },
{ 10395, 10, -4 },
{ 15718, 10, -4 },
{ 32293, 10, -4 },
{ 2697, 10, -3 },
{ 13177, 10, -4 },
{ 2346, 10, -4 },
{ -19223, 10, -4 },
{ 35738, 10, -4 },
{ 43557, 10, -4 },
{ 3959, 10, -3 },
{ 16575, 10, -4 },
{ 16101, 10, -4 },
{ 24857, 10, -4 },
{ -11123, 10, -4 },
{ -17053, 10, -4 },
{ 2346, 10, -4 },
{ -25713, 10, -4 },
{ 2346, 10, -4 },
{ -11683, 10, -4 },
{ -40764, 10, -4 },
{ -43034, 10, -4 },
{ -34564, 10, -4 },
{ -22804, 10, -4 },
{ -29004, 10, -4 },
{ -35204, 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,
8,
8,
11,
12,
13,
14,
15,
20,
20,
21,
22,
23,
24
},
aid2 {
10,
11,
8,
10,
11,
12,
14,
15,
19,
18,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 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 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 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 '00000371E07B00004400000000000000000000000001600000003060
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDJICWGHIUVSLO-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 { 59, 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 "400.1614217"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27ClN3S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "401.0"
},
{
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"
},
{
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"
},
{
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 "400.1614217"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}