PC-Compounds ::= {
{
id {
id cid 68353006
},
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,
o,
o,
n,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
10,
10,
11,
11,
12,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25
},
aid2 {
8,
11,
9,
20,
13,
25,
8,
12,
14,
20,
33,
16,
23,
36,
8,
10,
15,
13,
17,
13,
26,
12,
18,
19,
16,
27,
28,
17,
29,
30,
31,
32,
21,
34,
22,
35,
24,
22,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 127619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 112619, 10, -4 },
{ 67619, 10, -4 },
{ 122619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 97619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 137619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 64519, 10, -4 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 64519, 10, -4 },
{ 128445, 10, -4 },
{ 121542, 10, -4 },
{ 80719, 10, -4 },
{ 110719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 124519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 137619, 10, -4 },
{ 143819, 10, -4 },
{ 137619, 10, -4 },
{ 86419, 10, -4 },
{ 95719, 10, -4 },
{ 82988, 10, -4 },
{ 74519, 10, -4 },
{ 72249, 10, -4 }
},
y {
{ 10732, 10, -4 },
{ 2685, 10, -4 },
{ 20005, 10, -4 },
{ -5363, 10, -4 },
{ -5976, 10, -4 },
{ -23296, 10, -4 },
{ 2685, 10, -4 },
{ 2685, 10, -4 },
{ 2685, 10, -4 },
{ 11345, 10, -4 },
{ 7685, 10, -4 },
{ -2315, 10, -4 },
{ 11345, 10, -4 },
{ -14636, 10, -4 },
{ -5976, 10, -4 },
{ -14636, 10, -4 },
{ -5976, 10, -4 },
{ 12685, 10, -4 },
{ -7315, 10, -4 },
{ -5976, 10, -4 },
{ 7685, 10, -4 },
{ -2315, 10, -4 },
{ -23296, 10, -4 },
{ -14636, 10, -4 },
{ 28665, 10, -4 },
{ 16714, 10, -4 },
{ -16756, 10, -4 },
{ -20742, 10, -4 },
{ -11345, 10, -4 },
{ -12515, 10, -4 },
{ -853, 10, -3 },
{ -11345, 10, -4 },
{ -606, 10, -4 },
{ 18885, 10, -4 },
{ -13515, 10, -4 },
{ -28665, 10, -4 },
{ 10785, 10, -4 },
{ -5415, 10, -4 },
{ -29496, 10, -4 },
{ -23296, 10, -4 },
{ -17096, 10, -4 },
{ -14636, 10, -4 },
{ -20005, 10, -4 },
{ 31765, 10, -4 },
{ 34035, 10, -4 },
{ 25565, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
7,
7,
9,
9,
10,
11,
11,
12,
15,
18,
19,
21
},
aid2 {
8,
11,
8,
12,
10,
15,
13,
17,
13,
12,
18,
19,
17,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 437, 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 6
},
{
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 2
},
{
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 8
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04100000000C0CC1DE0632C7B2C81408A4032462440083F8A0612A
384898BC3EEC990D66A2E4B19B9C302A64D011EAE807B0D0120E20000100000041004000020000
008200000000000000'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 "N
'-[1-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]vinyl]-N-methyl-ethane-1,2-d
iamine"
},
{
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 "N
'-[1-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethenyl]-N-methylethane-1,2-d
iamine"
},
{
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 "N'-[1-[4-(1,3-benzothiazol-2-yl)-2-methoxyphen
oxy]ethenyl]-N-methylethane-1,2-diamine"
},
{
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 "N
'-[1-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethenyl]-N-methylethane-1,2-d
iamine"
},
{
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 "N
'-[1-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethenyl]-N-methyl-ethane-1,2
-diamine"
},
{
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 "1-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]vinyl-[2-(m
ethylamino)ethyl]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/C19H21N3O2S/c1-13(21-11-10-20-2)24-16-9-8-14(12-1
7(16)23-3)19-22-15-6-4-5-7-18(15)25-19/h4-9,12,20-21H,1,10-11H2,2-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZPLYKNNJOYKTQ-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 { 42, 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 "355.13544809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "355.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNCCNC(=C)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNCCNC(=C)OC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC"
},
{
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 { 836, 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 "355.13544809"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}