PC-Compounds ::= {
{
id {
id cid 56496324
},
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,
51,
52,
53,
54,
55
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
17,
24,
15,
20,
16,
21,
11,
10,
11,
14,
17,
25,
8,
9,
30,
31,
11,
32,
33,
13,
34,
35,
12,
36,
37,
15,
18,
17,
38,
39,
19,
40,
41,
16,
22,
23,
42,
43,
44,
45,
21,
46,
47,
48,
49,
23,
50,
51,
25,
26,
27,
28,
52,
29,
53,
29,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 49718, 10, -4 },
{ 102989, 10, -4 },
{ 102989, 10, -4 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 41671, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 8539, 10, -3 },
{ 59409, 10, -4 },
{ 68069, 10, -4 },
{ 9405, 10, -3 },
{ 9405, 10, -3 },
{ 50749, 10, -4 },
{ 7673, 10, -3 },
{ 59409, 10, -4 },
{ 11205, 10, -3 },
{ 11205, 10, -3 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 7019, 10, -3 },
{ 74175, 10, -4 },
{ 65949, 10, -4 },
{ 61963, 10, -4 },
{ 57288, 10, -4 },
{ 53303, 10, -4 },
{ 8751, 10, -3 },
{ 91496, 10, -4 },
{ 6153, 10, -3 },
{ 65515, 10, -4 },
{ 72054, 10, -4 },
{ 64084, 10, -4 },
{ 7136, 10, -3 },
{ 56309, 10, -4 },
{ 5404, 10, -3 },
{ 62509, 10, -4 },
{ 114141, 10, -4 },
{ 118159, 10, -4 },
{ 118159, 10, -4 },
{ 114141, 10, -4 },
{ 8539, 10, -3 },
{ 7136, 10, -3 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ -39741, 10, -4 },
{ 298, 10, -2 },
{ 50493, 10, -4 },
{ 146, 10, -4 },
{ 15146, 10, -4 },
{ -25802, 10, -4 },
{ -9854, 10, -4 },
{ 146, 10, -4 },
{ -14854, 10, -4 },
{ 20146, 10, -4 },
{ 5146, 10, -4 },
{ 30146, 10, -4 },
{ -24854, 10, -4 },
{ 20146, 10, -4 },
{ 35146, 10, -4 },
{ 45146, 10, -4 },
{ -29854, 10, -4 },
{ 35146, 10, -4 },
{ 15146, 10, -4 },
{ 34938, 10, -4 },
{ 45355, 10, -4 },
{ 50146, 10, -4 },
{ 45146, 10, -4 },
{ -41833, 10, -4 },
{ -33173, 10, -4 },
{ -50493, 10, -4 },
{ -33173, 10, -4 },
{ -50493, 10, -4 },
{ -41833, 10, -4 },
{ -1568, 10, -3 },
{ -8777, 10, -4 },
{ 5973, 10, -4 },
{ -93, 10, -3 },
{ -9027, 10, -4 },
{ -1593, 10, -3 },
{ 1432, 10, -3 },
{ 21223, 10, -4 },
{ -3068, 10, -3 },
{ -23777, 10, -4 },
{ 24896, 10, -4 },
{ 24896, 10, -4 },
{ 32046, 10, -4 },
{ 20516, 10, -4 },
{ 12046, 10, -4 },
{ 9777, 10, -4 },
{ 29101, 10, -4 },
{ 35999, 10, -4 },
{ 44294, 10, -4 },
{ 51192, 10, -4 },
{ 56346, 10, -4 },
{ 48246, 10, -4 },
{ -55862, 10, -4 },
{ -27803, 10, -4 },
{ -55862, 10, -4 },
{ -41833, 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,
12,
12,
15,
16,
18,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
17,
24,
17,
25,
15,
18,
16,
22,
23,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 534, 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 8
},
{
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
3848983D3EEC980D26B2E4B19B86382AE6C611EAE807B8C8300E00000100000841000000020000
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5
-ylmethyl)-N-ethyl-pentanamide"
},
{
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5
-ylmethyl)-N-ethylpentanamide"
},
{
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzod
ioxin-5-ylmethyl)-N-ethylpentanamide"
},
{
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5
-ylmethyl)-N-ethylpentanamide"
},
{
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5
-ylmethyl)-N-ethyl-pentanamide"
},
{
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 "5-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5
-ylmethyl)-N-ethyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N2O3S/c1-2-25(16-17-8-7-10-19-23(17)28-15-1
4-27-19)22(26)13-6-5-12-21-24-18-9-3-4-11-20(18)29-21/h3-4,7-11H,2,5-6,12-16H2
,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSOKVDYLPSCVCX-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 { 44, 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 "410.16641387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.5"
},
{
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)CCCCC3=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)CCCCC3=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 "410.16641387"
}
},
count {
heavy-atom 29,
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
}
}
}