PC-Compounds ::= {
{
id {
id cid 5474789
},
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
},
element {
s,
s,
n,
n,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
7,
11,
8,
12,
5,
7,
9,
6,
8,
10,
11,
14,
12,
16,
13,
15,
19,
26,
27,
21,
28,
29,
17,
18,
20,
30,
22,
31,
20,
32,
23,
33,
24,
34,
25,
35,
36,
37,
38,
39,
40,
41,
42,
24,
43,
25,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 2,
lbottom 4,
right 15,
rtop 20,
rbottom 32,
parity same,
type planar
},
planar {
left 13,
ltop 7,
lbottom 30,
right 20,
rtop 39,
rbottom 15,
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,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 78568, 10, -4 },
{ 46783, 10, -4 },
{ 92506, 10, -4 },
{ 46783, 10, -4 },
{ 94598, 10, -4 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 99184, 10, -4 },
{ 49889, 10, -4 },
{ 85938, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 103258, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 85938, 10, -4 },
{ 2866, 10, -3 },
{ 10897, 10, -3 },
{ 67619, 10, -4 },
{ 43211, 10, -4 },
{ 103258, 10, -4 },
{ 2, 10, 0 },
{ 94598, 10, -4 },
{ 2, 10, 0 },
{ 101497, 10, -4 },
{ 93921, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 80719, 10, -4 },
{ 108628, 10, -4 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 80569, 10, -4 },
{ 2866, 10, -3 },
{ 107691, 10, -4 },
{ 115036, 10, -4 },
{ 110248, 10, -4 },
{ 64519, 10, -4 },
{ 47826, 10, -4 },
{ 3907, 10, -3 },
{ 38596, 10, -4 },
{ 108628, 10, -4 },
{ 14631, 10, -4 },
{ 94598, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -14862, 10, -4 },
{ 349, 10, -3 },
{ -6814, 10, -4 },
{ 19584, 10, -4 },
{ -16532, 10, -4 },
{ 16537, 10, -4 },
{ -5784, 10, -4 },
{ 11537, 10, -4 },
{ 629, 10, -4 },
{ 29089, 10, -4 },
{ -21532, 10, -4 },
{ 6537, 10, -4 },
{ 2877, 10, -4 },
{ -21532, 10, -4 },
{ 11537, 10, -4 },
{ 21537, 10, -4 },
{ -31532, 10, -4 },
{ 1537, 10, -4 },
{ -1433, 10, -4 },
{ 2877, 10, -4 },
{ 36532, 10, -4 },
{ -31532, 10, -4 },
{ 16537, 10, -4 },
{ -36532, 10, -4 },
{ 6537, 10, -4 },
{ 6381, 10, -4 },
{ 3905, 10, -4 },
{ 26169, 10, -4 },
{ 33968, 10, -4 },
{ 8246, 10, -4 },
{ -18432, 10, -4 },
{ 16906, 10, -4 },
{ 27737, 10, -4 },
{ -34632, 10, -4 },
{ -4663, 10, -4 },
{ -75, 10, -2 },
{ -2712, 10, -4 },
{ 4633, 10, -4 },
{ -2493, 10, -4 },
{ 40673, 10, -4 },
{ 41147, 10, -4 },
{ 32392, 10, -4 },
{ -34632, 10, -4 },
{ 19637, 10, -4 },
{ -42732, 10, -4 },
{ 3437, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
6,
6,
11,
12,
14,
16,
17,
18,
22,
23
},
aid2 {
7,
11,
5,
7,
11,
14,
12,
16,
17,
18,
22,
23,
24,
25,
24,
25
}
}
}
}
}
},
charge 1,
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 { 474, 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 4
},
{
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 '00000371E07B0000600000000000000000000000000162C000003060
0000000000005801F400001C04000000000808C1560432C1B30C1008A4012462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071000000000000000000001000000000000
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)prop-2-enylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)prop-2-enylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothia
zol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)prop-2-enylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)prop-2-enylidene]-1,3-benzothiazole"
},
{
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 "(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl
)prop-2-enylidene]-1,3-benzothiazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14
-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JGLWGLKNDHZFAP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.11461603"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21N2S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN\1C2=CC=CC=C2S/C1=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC"
},
{
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 { 607, 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 "365.11461603"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}