PC-Compounds ::= {
{
id {
id cid 56497105
},
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
},
element {
s,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
20,
21,
21,
22,
10,
15,
12,
16,
14,
8,
11,
14,
21,
23,
9,
28,
29,
10,
13,
12,
19,
30,
31,
17,
18,
32,
20,
16,
33,
34,
35,
36,
18,
37,
38,
39,
40,
41,
42,
43,
23,
24,
25,
26,
44,
27,
45,
27,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 59409, 10, -4 },
{ 41671, 10, -4 },
{ 94329, 10, -4 },
{ 94329, 10, -4 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 49718, 10, -4 },
{ 7673, 10, -3 },
{ 7673, 10, -3 },
{ 8539, 10, -3 },
{ 59409, 10, -4 },
{ 8539, 10, -3 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 10339, 10, -3 },
{ 10339, 10, -3 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 50749, 10, -4 },
{ 59409, 10, -4 },
{ 50749, 10, -4 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 7885, 10, -3 },
{ 82835, 10, -4 },
{ 63394, 10, -4 },
{ 55424, 10, -4 },
{ 627, 10, -2 },
{ 10548, 10, -3 },
{ 109498, 10, -4 },
{ 109498, 10, -4 },
{ 10548, 10, -3 },
{ 7673, 10, -3 },
{ 627, 10, -2 },
{ 47649, 10, -4 },
{ 45379, 10, -4 },
{ 53849, 10, -4 },
{ 57288, 10, -4 },
{ 53303, 10, -4 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -17354, 10, -4 },
{ -18302, 10, -4 },
{ 223, 10, -2 },
{ 42993, 10, -4 },
{ -7354, 10, -4 },
{ 7646, 10, -4 },
{ -32241, 10, -4 },
{ 12646, 10, -4 },
{ 22646, 10, -4 },
{ 27646, 10, -4 },
{ 12646, 10, -4 },
{ 37646, 10, -4 },
{ 27646, 10, -4 },
{ -2354, 10, -4 },
{ 27438, 10, -4 },
{ 37855, 10, -4 },
{ 42646, 10, -4 },
{ 37646, 10, -4 },
{ 7646, 10, -4 },
{ -7354, 10, -4 },
{ -22354, 10, -4 },
{ -25673, 10, -4 },
{ -34333, 10, -4 },
{ -25673, 10, -4 },
{ -42993, 10, -4 },
{ -34333, 10, -4 },
{ -42993, 10, -4 },
{ 682, 10, -3 },
{ 13723, 10, -4 },
{ 17396, 10, -4 },
{ 17396, 10, -4 },
{ 24546, 10, -4 },
{ 21601, 10, -4 },
{ 28499, 10, -4 },
{ 36794, 10, -4 },
{ 43692, 10, -4 },
{ 48846, 10, -4 },
{ 40746, 10, -4 },
{ 13016, 10, -4 },
{ 4546, 10, -4 },
{ 2277, 10, -4 },
{ -1527, 10, -4 },
{ -843, 10, -3 },
{ -20303, 10, -4 },
{ -48362, 10, -4 },
{ -34333, 10, -4 },
{ -48362, 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,
9,
9,
10,
12,
13,
17,
22,
22,
23,
24,
25,
26
},
aid2 {
21,
22,
21,
23,
10,
13,
12,
17,
18,
18,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 51, 10, 1 }
},
{
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 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 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 '00000371E07B30006000000000000000000000000001600000003460
8000000000005891F400001E04000000000C0CE5DE06B2C7B3081408AC032572540083F9A0612A
3848983C3EEC980D26A2E4B19B86382AE6C611CAE807B0C0300E00000100000841000000020000
108200000000000000'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-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzo
dioxin-5-ylmethyl)-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-(1,3-benzothiazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodiox
in-5-ylmethyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,
4-benzodioxin-5-ylmethyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzo
dioxin-5-ylmethyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1,4-benzo
dioxin-5-ylmethyl)-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-(1,3-benzothiazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodiox
in-5-ylmethyl)-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/C20H20N2O3S2/c1-2-22(12-14-6-5-8-16-19(14)25-11-1
0-24-16)18(23)13-26-20-21-15-7-3-4-9-17(15)27-20/h3-9H,2,10-13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BBDRNNGTRHTNOQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "400.09153485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CSC3=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 "CCN(CC1=C2C(=CC=C1)OCCO2)C(=O)CSC3=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 { 105, 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 "400.09153485"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}