PC-Compounds ::= {
{
id {
id cid 24761842
},
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
},
element {
cl,
s,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
52,
11,
12,
25,
28,
15,
24,
16,
9,
11,
16,
10,
18,
19,
11,
13,
10,
29,
30,
31,
32,
13,
14,
15,
17,
21,
20,
22,
20,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
23,
44,
25,
45,
46,
47,
48,
26,
27,
49,
28,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 22,
ltop 16,
lbottom 44,
right 23,
rtop 45,
rbottom 25,
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,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 44196, 10, -4 },
{ 32152, 10, -4 },
{ 83866, 10, -4 },
{ 1403, 10, -3 },
{ 47988, 10, -4 },
{ 47988, 10, -4 },
{ 67988, 10, -4 },
{ 32152, 10, -4 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 52988, 10, -4 },
{ 5369, 10, -4 },
{ 62988, 10, -4 },
{ 77988, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 62988, 10, -4 },
{ 67988, 10, -4 },
{ 5369, 10, -4 },
{ 77988, 10, -4 },
{ 83866, 10, -4 },
{ 93377, 10, -4 },
{ 93377, 10, -4 },
{ 54065, 10, -4 },
{ 47162, 10, -4 },
{ 61912, 10, -4 },
{ 68814, 10, -4 },
{ 0, 10, 0 },
{ 68358, 10, -4 },
{ 59888, 10, -4 },
{ 57619, 10, -4 },
{ 77988, 10, -4 },
{ 84188, 10, -4 },
{ 77988, 10, -4 },
{ 0, 10, 0 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 66088, 10, -4 },
{ 64888, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 8195, 10, -3 },
{ 98392, 10, -4 },
{ 98392, 10, -4 },
{ 54196, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 4824, 10, -3 },
{ 47056, 10, -4 },
{ 76287, 10, -4 },
{ 38966, 10, -4 },
{ 56287, 10, -4 },
{ 73607, 10, -4 },
{ 64334, 10, -4 },
{ 64947, 10, -4 },
{ 64947, 10, -4 },
{ 56287, 10, -4 },
{ 51287, 10, -4 },
{ 61287, 10, -4 },
{ 46287, 10, -4 },
{ 66287, 10, -4 },
{ 47627, 10, -4 },
{ 51287, 10, -4 },
{ 82268, 10, -4 },
{ 73607, 10, -4 },
{ 61287, 10, -4 },
{ 36287, 10, -4 },
{ 47627, 10, -4 },
{ 38966, 10, -4 },
{ 81287, 10, -4 },
{ 38966, 10, -4 },
{ 30876, 10, -4 },
{ 33966, 10, -4 },
{ 43966, 10, -4 },
{ 71053, 10, -4 },
{ 67068, 10, -4 },
{ 58841, 10, -4 },
{ 62826, 10, -4 },
{ 48187, 10, -4 },
{ 85368, 10, -4 },
{ 87637, 10, -4 },
{ 79168, 10, -4 },
{ 67407, 10, -4 },
{ 73607, 10, -4 },
{ 79807, 10, -4 },
{ 64387, 10, -4 },
{ 36287, 10, -4 },
{ 30087, 10, -4 },
{ 36287, 10, -4 },
{ 52996, 10, -4 },
{ 33597, 10, -4 },
{ 86656, 10, -4 },
{ 84387, 10, -4 },
{ 75918, 10, -4 },
{ 2498, 10, -3 },
{ 30322, 10, -4 },
{ 47611, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
8,
8,
12,
12,
13,
14,
15,
17,
25,
26,
27
},
aid2 {
11,
12,
25,
28,
11,
13,
13,
14,
15,
17,
20,
20,
26,
27,
28
}
}
}
}
}
},
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 { 531, 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 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 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 '00000371E07B30006400000000000000000000000001624000003000
0000000000005801FC00001E04000000000C0CC5DE06B3D7B3081408AC032572740483F8A96168
3849983C2F4CD88E66A2E4B99B9530286CC713F8E9A790C0000E20000044000411004000008800
082200000000000000'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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-b
enzothiazol-2-yl)-3-(2-thienyl)prop-2-enamide;hydrochloride"
},
{
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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-b
enzothiazol-2-yl)-3-thiophen-2-yl-2-propenamide;hydrochloride"
},
{
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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-m
ethoxy-7-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochlo
ride"
},
{
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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-b
enzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride"
},
{
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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-b
enzothiazol-2-yl)-3-thiophen-2-yl-prop-2-enamide;hydrochloride"
},
{
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 "(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-b
enzothiazol-2-yl)-3-(2-thienyl)acrylamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N3O2S2.ClH/c1-14-7-9-16(25-4)18-19(14)27-20
(21-18)23(12-11-22(2)3)17(24)10-8-15-6-5-13-26-15;/h5-10,13H,11-12H2,1-4H3;1H/
b10-8+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZYOHYFABXGXHFS-VRTOBVRTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.0998471"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24ClN3O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=C(C=C1)OC)N=C(S2)N(CCN(C)C)C(=O)C=CC3=CC=CS3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=C(C=C1)OC)N=C(S2)N(CCN(C)C)C(=O)/C=C/C3=CC=CS3.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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.0998471"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}