PC-Compounds ::= {
{
id {
id cid 45906931
},
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
},
element {
cl,
s,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
18,
12,
17,
9,
21,
10,
25,
24,
13,
17,
24,
26,
40,
11,
14,
16,
10,
15,
11,
27,
13,
19,
20,
15,
28,
29,
18,
30,
18,
22,
31,
23,
32,
24,
33,
34,
23,
35,
36,
37,
38,
39,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 8,
lbottom 30,
right 18,
rtop 1,
rbottom 17,
parity same,
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 122619, 10, -4 },
{ 92619, 10, -4 },
{ 137619, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 97988, 10, -4 },
{ 89519, 10, -4 },
{ 87249, 10, -4 },
{ 124519, 10, -4 },
{ 137619, 10, -4 },
{ 143819, 10, -4 },
{ 137619, 10, -4 }
},
y {
{ 15675, 10, -4 },
{ 15062, 10, -4 },
{ -1645, 10, -4 },
{ 15675, 10, -4 },
{ -1645, 10, -4 },
{ -1033, 10, -4 },
{ -18966, 10, -4 },
{ -1645, 10, -4 },
{ -1645, 10, -4 },
{ 7015, 10, -4 },
{ 7015, 10, -4 },
{ 12015, 10, -4 },
{ 2015, 10, -4 },
{ -10306, 10, -4 },
{ -10306, 10, -4 },
{ -1645, 10, -4 },
{ 7015, 10, -4 },
{ 7015, 10, -4 },
{ 17015, 10, -4 },
{ -2985, 10, -4 },
{ -10306, 10, -4 },
{ 12015, 10, -4 },
{ 2015, 10, -4 },
{ -10306, 10, -4 },
{ 24335, 10, -4 },
{ -18966, 10, -4 },
{ 12384, 10, -4 },
{ -15675, 10, -4 },
{ -15675, 10, -4 },
{ -7015, 10, -4 },
{ 23215, 10, -4 },
{ -9185, 10, -4 },
{ -12426, 10, -4 },
{ -16412, 10, -4 },
{ 15115, 10, -4 },
{ -1085, 10, -4 },
{ 27435, 10, -4 },
{ 29705, 10, -4 },
{ 21235, 10, -4 },
{ -24335, 10, -4 },
{ -25166, 10, -4 },
{ -18966, 10, -4 },
{ -12766, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
8,
9,
9,
10,
12,
12,
13,
14,
19,
20,
22
},
aid2 {
12,
17,
13,
17,
11,
14,
10,
15,
11,
13,
19,
20,
15,
22,
23,
23
}
}
}
}
}
},
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 { 519, 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 5
},
{
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 6
},
{
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 '00000371E07B30004400000000000000000000000001600000003060
0000000000005801F400001E06100000000C0EA1DE0632C7B2C81408AC032572540283F8A0612A
384898BC7EEC980F26A2E4B19FC7382AE4D211FAE80790C0100E20000100000041004000020000
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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-meth
oxy-phenoxy]-N-methyl-acetamide"
},
{
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-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-met
hoxyphenoxy]-N-methylacetamide"
},
{
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-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl
]-2-methoxyphenoxy]-N-methylacetamide"
},
{
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-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-met
hoxyphenoxy]-N-methylacetamide"
},
{
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-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]-2
-methoxy-phenoxy]-N-methyl-ethanamide"
},
{
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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-meth
oxy-phenoxy]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17ClN2O3S/c1-21-18(23)11-25-15-8-7-12(10-16(1
5)24-2)9-13(20)19-22-14-5-3-4-6-17(14)26-19/h3-10H,11H2,1-2H3,(H,21,23)/b13-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ACNQSFOHVPRIRW-LCYFTJDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "388.0648413"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17ClN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)Cl)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)COC1=C(C=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\Cl)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 { 887, 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 "388.0648413"
}
},
count {
heavy-atom 26,
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 1,
tautomers -1
}
}
}