PC-Compounds ::= {
{
id {
id cid 24233179
},
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
},
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,
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,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
19,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
24,
16,
18,
10,
17,
9,
21,
20,
20,
26,
27,
15,
18,
11,
12,
14,
10,
11,
13,
29,
13,
30,
31,
19,
32,
16,
22,
23,
20,
33,
34,
19,
35,
28,
36,
37,
24,
38,
25,
39,
25,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 8,
lbottom 32,
right 19,
rtop 35,
rbottom 18,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 136279, 10, -4 },
{ 136279, 10, -4 },
{ 55443, 10, -4 },
{ 86279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 76279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 121279, 10, -4 },
{ 61279, 10, -4 },
{ 71279, 10, -4 },
{ 131279, 10, -4 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 146279, 10, -4 },
{ 131279, 10, -4 },
{ 106279, 10, -4 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 73179, 10, -4 },
{ 115453, 10, -4 },
{ 122356, 10, -4 },
{ 74379, 10, -4 },
{ 9653, 10, -3 },
{ 9653, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 146279, 10, -4 },
{ 152479, 10, -4 },
{ 146279, 10, -4 },
{ 12591, 10, -3 },
{ 128179, 10, -4 },
{ 136648, 10, -4 },
{ 111648, 10, -4 },
{ 109379, 10, -4 },
{ 10091, 10, -3 }
},
y {
{ 1433, 10, -3 },
{ -3717, 10, -4 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ 12377, 10, -4 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 21651, 10, -4 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ 30311, 10, -4 },
{ 9699, 10, -4 },
{ -1836, 10, -3 },
{ -1836, 10, -3 },
{ -9699, 10, -4 },
{ -15111, 10, -4 },
{ -19096, 10, -4 },
{ 9699, 10, -4 },
{ 25636, 10, -4 },
{ 17665, 10, -4 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ -377, 10, -3 },
{ -27851, 10, -4 },
{ -21651, 10, -4 },
{ -15451, 10, -4 },
{ -27211, 10, -4 },
{ -3568, 10, -3 },
{ -33411, 10, -4 },
{ 27211, 10, -4 },
{ 3568, 10, -3 },
{ 33411, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
8,
8,
9,
9,
10,
12,
15,
15,
16,
22,
23,
24
},
aid2 {
16,
18,
15,
18,
11,
12,
10,
11,
13,
13,
16,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 548, 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 0
},
{
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 '00000371E07B30004400000000000000000000000001600000003060
0000000000005801F400001E06000000000C0EA1DE2632C7B3081408AC032572540283F8A0612F
3848983C7EEE980F26A2E5B39F87382AE4C211FAE80790C0100E20020100020041004004020004
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-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-ethox
y-phenoxy]-N,N-dimethyl-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-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-eth
oxyphenoxy]-N,N-dimethylacetamide"
},
{
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-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl
]-2-ethoxyphenoxy]-N,N-dimethylacetamide"
},
{
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-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-eth
oxyphenoxy]-N,N-dimethylacetamide"
},
{
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-[(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)ethenyl]-2-
ethoxy-phenoxy]-N,N-dimethyl-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-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-ethox
y-phenoxy]-N,N-dimethyl-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/C21H21ClN2O3S/c1-4-26-18-11-14(5-8-17(18)27-13-21
(25)24(2)3)6-10-20-23-16-12-15(22)7-9-19(16)28-20/h5-12H,4,13H2,1-3H3/b10-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGBJYGRQOFHQOQ-UXBLZVDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "416.0961414"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21ClN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C"
},
{
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 { 799, 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 "416.0961414"
}
},
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 1,
tautomers -1
}
}
}