PC-Compounds ::= {
{
id {
id cid 8832053
},
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 {
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
23,
13,
17,
9,
19,
10,
27,
22,
12,
17,
22,
25,
40,
11,
14,
16,
10,
15,
11,
28,
13,
20,
21,
15,
29,
30,
18,
31,
18,
32,
22,
33,
34,
23,
35,
24,
36,
24,
39,
26,
37,
38,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 8,
lbottom 31,
right 18,
rtop 32,
rbottom 17,
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 {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 136279, 10, -4 },
{ 55443, 10, -4 },
{ 136279, 10, -4 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 101279, 10, -4 },
{ 91279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 76279, 10, -4 },
{ 61279, 10, -4 },
{ 71279, 10, -4 },
{ 121279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 131279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 146279, 10, -4 },
{ 151279, 10, -4 },
{ 101279, 10, -4 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 73179, 10, -4 },
{ 74379, 10, -4 },
{ 115453, 10, -4 },
{ 122356, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 152105, 10, -4 },
{ 145202, 10, -4 },
{ 23291, 10, -4 },
{ 133179, 10, -4 },
{ 14591, 10, -3 },
{ 154379, 10, -4 },
{ 156648, 10, -4 },
{ 106648, 10, -4 },
{ 98179, 10, -4 },
{ 9591, 10, -3 }
},
y {
{ 1866, 10, -3 },
{ 613, 10, -4 },
{ -0, 10, 0 },
{ 1732, 10, -3 },
{ -0, 10, 0 },
{ 16708, 10, -4 },
{ -1732, 10, -3 },
{ 0, 10, 0 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 1866, 10, -3 },
{ -134, 10, -3 },
{ -866, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ 25981, 10, -4 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ -1403, 10, -3 },
{ -5369, 10, -4 },
{ 1403, 10, -3 },
{ -10781, 10, -4 },
{ -14766, 10, -4 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ -152, 10, -2 },
{ -11215, 10, -4 },
{ 56, 10, -3 },
{ -2269, 10, -3 },
{ -29081, 10, -4 },
{ -3135, 10, -3 },
{ -22881, 10, -4 },
{ 29081, 10, -4 },
{ 3135, 10, -3 },
{ 22881, 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,
20,
21,
23
},
aid2 {
13,
17,
12,
17,
11,
14,
10,
15,
11,
13,
20,
21,
15,
23,
24,
24
}
}
}
}
}
},
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 { 522, 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 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
0000000000005801F400001E06100000000C0EE1DE2632C7B2C81408AC032572540283F8A0612F
384898BC7EEE980F26A2E5B39F87382AE4D611FAE80790C0100E20020100020041004004020004
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-metho
xy-phenoxy]-N-ethyl-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-met
hoxyphenoxy]-N-ethylacetamide"
},
{
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-methoxyphenoxy]-N-ethylacetamide"
},
{
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-met
hoxyphenoxy]-N-ethylacetamide"
},
{
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-
methoxy-phenoxy]-N-ethyl-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-metho
xy-phenoxy]-N-ethyl-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/C20H19ClN2O3S/c1-3-22-19(24)12-26-16-7-4-13(10-17
(16)25-2)5-9-20-23-15-11-14(21)6-8-18(15)27-20/h4-11H,3,12H2,1-2H3,(H,22,24)/b
9-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KNGYWXYTSKGTGM-WEVVVXLNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.0804913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19ClN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=C(C=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)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 "CCNC(=O)COC1=C(C=C(C=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)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 "402.0804913"
}
},
count {
heavy-atom 27,
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
}
}
}