PC-Compounds ::= {
{
id {
id cid 60389337
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
19,
21,
9,
14,
10,
15,
17,
8,
16,
17,
20,
21,
8,
11,
12,
27,
28,
10,
11,
13,
29,
13,
30,
31,
15,
32,
33,
34,
35,
36,
37,
38,
18,
22,
39,
20,
23,
24,
22,
40,
25,
41,
26,
42,
26,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 18,
ltop 17,
lbottom 39,
right 22,
rtop 40,
rbottom 21,
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
},
conformers {
{
x {
{ 41671, 10, -4 },
{ 12897, 10, -3 },
{ 12897, 10, -3 },
{ 7673, 10, -3 },
{ 8539, 10, -3 },
{ 49718, 10, -4 },
{ 10271, 10, -3 },
{ 9405, 10, -3 },
{ 120031, 10, -4 },
{ 120031, 10, -4 },
{ 11137, 10, -3 },
{ 10271, 10, -3 },
{ 11137, 10, -3 },
{ 138031, 10, -4 },
{ 138031, 10, -4 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 50749, 10, -4 },
{ 59409, 10, -4 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 90065, 10, -4 },
{ 98035, 10, -4 },
{ 11137, 10, -3 },
{ 97341, 10, -4 },
{ 11137, 10, -3 },
{ 140121, 10, -4 },
{ 144139, 10, -4 },
{ 144139, 10, -4 },
{ 140121, 10, -4 },
{ 9159, 10, -3 },
{ 8539, 10, -3 },
{ 7919, 10, -3 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -6871, 10, -4 },
{ -8166, 10, -4 },
{ 12527, 10, -4 },
{ -1782, 10, -3 },
{ -282, 10, -3 },
{ 7067, 10, -4 },
{ -282, 10, -3 },
{ -782, 10, -3 },
{ -282, 10, -3 },
{ 718, 10, -3 },
{ -782, 10, -3 },
{ 718, 10, -3 },
{ 1218, 10, -3 },
{ -3028, 10, -4 },
{ 7388, 10, -4 },
{ 718, 10, -3 },
{ -782, 10, -3 },
{ -282, 10, -3 },
{ 499, 10, -4 },
{ 916, 10, -3 },
{ -282, 10, -3 },
{ -782, 10, -3 },
{ 499, 10, -4 },
{ 1782, 10, -3 },
{ 916, 10, -3 },
{ 1782, 10, -3 },
{ -12569, 10, -4 },
{ -12569, 10, -4 },
{ -1402, 10, -3 },
{ 1028, 10, -3 },
{ 1838, 10, -3 },
{ -8865, 10, -4 },
{ -1967, 10, -4 },
{ 6327, 10, -4 },
{ 13225, 10, -4 },
{ 718, 10, -3 },
{ 1338, 10, -3 },
{ 718, 10, -3 },
{ 338, 10, -3 },
{ -1402, 10, -3 },
{ -487, 10, -3 },
{ 23189, 10, -4 },
{ 916, 10, -3 },
{ 23189, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
9,
9,
10,
12,
19,
19,
20,
23,
24,
25
},
aid2 {
19,
21,
20,
21,
11,
12,
10,
11,
13,
13,
20,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 529, 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 4
},
{
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 '00000371E07B30004000000000000000000000000001600000003460
8000000000005891F400001E04000000000C0CE1DE0632C7B3081408AC032572540083F8A0612A
3848983C3EECD80D26A2E4B19B86382AE4C611EAE987B0D0120E20000100000041004000020000
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox
in-6-ylmethyl)-N-methyl-prop-2-enamide"
},
{
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)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox
in-6-ylmethyl)-N-methyl-2-propenamide"
},
{
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)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro
-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide"
},
{
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)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox
in-6-ylmethyl)-N-methylprop-2-enamide"
},
{
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)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox
in-6-ylmethyl)-N-methyl-prop-2-enamide"
},
{
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)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodiox
in-6-ylmethyl)-N-methyl-acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H18N2O3S/c1-22(13-14-6-7-16-17(12-14)25-11-10-
24-16)20(23)9-8-19-21-15-4-2-3-5-18(15)26-19/h2-9,12H,10-11,13H2,1H3/b9-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDBIPJWEJBXEML-CMDGGOBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "366.10381361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC2=C(C=C1)OCCO2)C(=O)C=CC3=NC4=CC=CC=C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC2=C(C=C1)OCCO2)C(=O)/C=C/C3=NC4=CC=CC=C4S3"
},
{
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 "366.10381361"
}
},
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
}
}
}