PC-Compounds ::= {
{
id {
id cid 69795640
},
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 {
cl,
s,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
44,
17,
18,
5,
6,
7,
17,
19,
8,
9,
11,
24,
25,
12,
26,
27,
13,
28,
14,
29,
13,
14,
15,
30,
31,
32,
33,
34,
35,
36,
37,
16,
38,
17,
39,
19,
20,
21,
22,
40,
23,
41,
23,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 10,
lbottom 38,
right 16,
rtop 17,
rbottom 39,
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
},
conformers {
{
x {
{ 52094, 10, -4 },
{ 32152, 10, -4 },
{ 92988, 10, -4 },
{ 32152, 10, -4 },
{ 82988, 10, -4 },
{ 97988, 10, -4 },
{ 97988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 62988, 10, -4 },
{ 107988, 10, -4 },
{ 107988, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 52988, 10, -4 },
{ 47988, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 92162, 10, -4 },
{ 99065, 10, -4 },
{ 99065, 10, -4 },
{ 92162, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 107988, 10, -4 },
{ 114188, 10, -4 },
{ 107988, 10, -4 },
{ 107988, 10, -4 },
{ 114188, 10, -4 },
{ 107988, 10, -4 },
{ 64888, 10, -4 },
{ 64888, 10, -4 },
{ 49888, 10, -4 },
{ 51088, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 62094, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 56543, 10, -4 },
{ 39836, 10, -4 },
{ 40448, 10, -4 },
{ 39836, 10, -4 },
{ 31175, 10, -4 },
{ 48496, 10, -4 },
{ 31175, 10, -4 },
{ 48496, 10, -4 },
{ 39836, 10, -4 },
{ 31175, 10, -4 },
{ 48496, 10, -4 },
{ 31175, 10, -4 },
{ 48496, 10, -4 },
{ 39836, 10, -4 },
{ 48496, 10, -4 },
{ 48496, 10, -4 },
{ 53496, 10, -4 },
{ 43496, 10, -4 },
{ 58496, 10, -4 },
{ 38496, 10, -4 },
{ 53496, 10, -4 },
{ 43496, 10, -4 },
{ 29055, 10, -4 },
{ 25069, 10, -4 },
{ 54602, 10, -4 },
{ 50616, 10, -4 },
{ 25806, 10, -4 },
{ 53865, 10, -4 },
{ 24975, 10, -4 },
{ 31175, 10, -4 },
{ 37375, 10, -4 },
{ 42296, 10, -4 },
{ 48496, 10, -4 },
{ 54696, 10, -4 },
{ 25806, 10, -4 },
{ 53865, 10, -4 },
{ 34466, 10, -4 },
{ 53865, 10, -4 },
{ 64696, 10, -4 },
{ 32296, 10, -4 },
{ 56596, 10, -4 },
{ 40396, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
8,
9,
10,
10,
15,
18,
18,
19,
20,
21,
22
},
aid2 {
17,
18,
17,
19,
8,
9,
13,
14,
13,
14,
16,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 358, 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 1
},
{
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 '00000371E07B00004400000000000000000000000001600000003060
0000000000005801F400001C04000000000C08C15E0432C1B3081008A4032462440083F0A0610A
3848983C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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-(1,3-benzothiazol-2-yl)vinyl]-N,N-diethyl-aniline;hyd
rochloride"
},
{
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 "4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline;hy
drochloride"
},
{
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 "4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-die
thylaniline;hydrochloride"
},
{
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 "4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline;hy
drochloride"
},
{
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 "4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethyl-aniline;h
ydrochloride"
},
{
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-(1,3-benzothiazol-2-yl)vinyl]phenyl]-diethyl-amine;h
ydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H20N2S.ClH/c1-3-21(4-2)16-12-9-15(10-13-16)11-
14-19-20-17-7-5-6-8-18(17)22-19;/h5-14H,3-4H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZQKIEFLCIBDNR-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.1113975"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21ClN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl"
},
{
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 { 444, 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 "344.1113975"
}
},
count {
heavy-atom 23,
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
}
}
}