PC-Compounds ::= {
{
id {
id cid 56496208
},
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,
50
},
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,
c,
h,
h,
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,
20,
20,
20,
21,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
19,
21,
22,
23,
10,
15,
12,
16,
14,
8,
11,
14,
22,
24,
9,
29,
30,
10,
13,
12,
20,
31,
32,
17,
18,
33,
19,
16,
34,
35,
36,
37,
18,
38,
39,
40,
41,
42,
43,
44,
22,
45,
46,
24,
25,
26,
27,
47,
28,
48,
28,
49,
50
},
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,
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,
48,
49,
50
},
conformers {
{
x {
{ 3866, 10, -3 },
{ 38047, 10, -4 },
{ 7358, 10, -3 },
{ 7358, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 21953, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 82641, 10, -4 },
{ 82641, 10, -4 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 58101, 10, -4 },
{ 62087, 10, -4 },
{ 42646, 10, -4 },
{ 34675, 10, -4 },
{ 41951, 10, -4 },
{ 84732, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 84732, 10, -4 },
{ 55981, 10, -4 },
{ 41951, 10, -4 },
{ 3654, 10, -3 },
{ 32554, 10, -4 },
{ 269, 10, -2 },
{ 24631, 10, -4 },
{ 331, 10, -2 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 462, 10, -2 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -6364, 10, -4 },
{ -272, 10, -2 },
{ 3329, 10, -3 },
{ 53983, 10, -4 },
{ 3636, 10, -4 },
{ 18636, 10, -4 },
{ -272, 10, -2 },
{ 23636, 10, -4 },
{ 33636, 10, -4 },
{ 38636, 10, -4 },
{ 23636, 10, -4 },
{ 48636, 10, -4 },
{ 38636, 10, -4 },
{ 8636, 10, -4 },
{ 38428, 10, -4 },
{ 48844, 10, -4 },
{ 53636, 10, -4 },
{ 48636, 10, -4 },
{ 3636, 10, -4 },
{ 18636, 10, -4 },
{ -11364, 10, -4 },
{ -21364, 10, -4 },
{ -36662, 10, -4 },
{ -36662, 10, -4 },
{ -45322, 10, -4 },
{ -45322, 10, -4 },
{ -53983, 10, -4 },
{ -53983, 10, -4 },
{ 1781, 10, -3 },
{ 24713, 10, -4 },
{ 28386, 10, -4 },
{ 28386, 10, -4 },
{ 35536, 10, -4 },
{ 32591, 10, -4 },
{ 39489, 10, -4 },
{ 47783, 10, -4 },
{ 54681, 10, -4 },
{ 59836, 10, -4 },
{ 51736, 10, -4 },
{ 9462, 10, -4 },
{ 2559, 10, -4 },
{ 24005, 10, -4 },
{ 15536, 10, -4 },
{ 13267, 10, -4 },
{ -5538, 10, -4 },
{ -12441, 10, -4 },
{ -45322, 10, -4 },
{ -45322, 10, -4 },
{ -59352, 10, -4 },
{ -59352, 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,
23,
23,
24,
25,
26,
27
},
aid2 {
22,
23,
22,
24,
10,
13,
12,
17,
18,
18,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 524, 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 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 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 '00000371E07B30006000000000000000000000000001600000003460
8000000000005891F400001E04000000000C0CE5DE06B2C7B3081408AC032572540083F8A0612A
3848983C3EEC980D26A2E4B19B86382AE6C611EAE807B0C0300E00000100000841000000020000
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-ylmethylsulfanyl)-N-(2,3-dihydro-1,4
-benzodioxin-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-ylmethylthio)-N-(2,3-dihydro-1,4-ben
zodioxin-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-ylmethylsulfanyl)-N-(2,3-dihy
dro-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-ylmethylsulfanyl)-N-(2,3-dihydro-1,4
-benzodioxin-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-ylmethylsulfanyl)-N-(2,3-dihydro-1,4
-benzodioxin-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-ylmethylthio)-N-(2,3-dihydro-1,4-ben
zodioxin-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/C21H22N2O3S2/c1-2-23(12-15-6-5-8-17-21(15)26-11-1
0-25-17)20(24)14-27-13-19-22-16-7-3-4-9-18(16)28-19/h3-9H,2,10-14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYQAQZMCBDAEIL-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 { 4, 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 "414.10718492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
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)CSCC3=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)CSCC3=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 "414.10718492"
}
},
count {
heavy-atom 28,
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
}
}
}