PC-Compounds ::= {
{
id {
id cid 24551962
},
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,
56
},
element {
s,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
23,
24,
21,
22,
19,
10,
11,
12,
18,
19,
20,
23,
25,
8,
9,
30,
31,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
13,
14,
16,
40,
17,
41,
16,
17,
18,
42,
43,
44,
45,
21,
46,
47,
48,
49,
50,
23,
51,
52,
25,
26,
27,
28,
53,
29,
54,
29,
55,
56
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 137619, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 157619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 142619, 10, -4 },
{ 142619, 10, -4 },
{ 127619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 162368, 10, -4 },
{ 162368, 10, -4 },
{ 151542, 10, -4 },
{ 158445, 10, -4 },
{ 158445, 10, -4 },
{ 151542, 10, -4 },
{ 136793, 10, -4 },
{ 143695, 10, -4 },
{ 143695, 10, -4 },
{ 136793, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 102988, 10, -4 },
{ 100719, 10, -4 },
{ 92249, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 20368, 10, -4 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ -1366, 10, -3 },
{ -5, 10, -1 },
{ 4273, 10, -4 },
{ -1366, 10, -3 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ 2232, 10, -3 },
{ 2321, 10, -4 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ -17646, 10, -4 },
{ -9675, 10, -4 },
{ -28426, 10, -4 },
{ -24441, 10, -4 },
{ -2879, 10, -4 },
{ 1106, 10, -4 },
{ -24441, 10, -4 },
{ -28426, 10, -4 },
{ 1106, 10, -4 },
{ -2879, 10, -4 },
{ -2769, 10, -3 },
{ 369, 10, -4 },
{ -2769, 10, -3 },
{ 369, 10, -4 },
{ -15781, 10, -4 },
{ -19766, 10, -4 },
{ 56, 10, -3 },
{ 903, 10, -3 },
{ 676, 10, -3 },
{ 5781, 10, -4 },
{ 9766, 10, -4 },
{ 14441, 10, -4 },
{ 18426, 10, -4 },
{ 28521, 10, -4 },
{ -3879, 10, -4 },
{ 2042, 10, -3 },
{ 4221, 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,
13,
14,
15,
15,
24,
24,
25,
26,
27,
28
},
aid2 {
23,
24,
23,
25,
13,
14,
16,
17,
16,
17,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 52, 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 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 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 '00000371E07B30004000000000000000000000000001600000003C60
8000000000005801F400001E04000000000C08E1DE0632C1B3081408AC032572540683F0A0610A
3848983C7864980A20A2E09195872008608600F8C8071080000E08000000000001001000000000
000200000000000000'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-ylmethoxy)-N-methyl-N-[[4-(1-piperid
yl)phenyl]methyl]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-ylmethoxy)-N-methyl-N-[[4-(1-piperid
inyl)phenyl]methyl]acetamide"
},
{
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-ylmethoxy)-N-methyl-N-
[(4-piperidin-1-ylphenyl)methyl]acetamide"
},
{
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-ylmethoxy)-N-methyl-N-[(4-piperidin-
1-ylphenyl)methyl]acetamide"
},
{
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-ylmethoxy)-N-methyl-N-[(4-piperidin-
1-ylphenyl)methyl]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-ylmethoxy)-N-methyl-N-(4-piperidinob
enzyl)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/C23H27N3O2S/c1-25(15-18-9-11-19(12-10-18)26-13-5-
2-6-14-26)23(27)17-28-16-22-24-20-7-3-4-8-21(20)29-22/h3-4,7-12H,2,5-6,13-17H2
,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WXZQVMCKJPDGHE-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 { 41, 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 "409.18239829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
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=CC=C(C=C1)N2CCCCC2)C(=O)COCC3=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=CC=C(C=C1)N2CCCCC2)C(=O)COCC3=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 { 739, 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 "409.18239829"
}
},
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
}
}
}