PC-Compounds ::= {
{
id {
id cid 60363106
},
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
},
element {
s,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
14,
17,
8,
5,
7,
8,
14,
18,
11,
12,
26,
8,
9,
27,
28,
13,
29,
30,
10,
31,
32,
14,
33,
34,
35,
36,
37,
38,
39,
40,
15,
16,
19,
41,
20,
42,
18,
22,
23,
21,
43,
21,
44,
45,
24,
46,
25,
47,
25,
48,
49
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 52619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91419, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 97988, 10, -4 },
{ 89519, 10, -4 },
{ 87249, 10, -4 },
{ 107619, 10, -4 },
{ 113819, 10, -4 },
{ 107619, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 },
{ 133819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 20368, 10, -4 },
{ -1366, 10, -3 },
{ -5, 10, -1 },
{ 4273, 10, -4 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 1232, 10, -3 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ 2232, 10, -3 },
{ 2321, 10, -4 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ 366, 10, -3 },
{ 5781, 10, -4 },
{ 9766, 10, -4 },
{ -15781, 10, -4 },
{ -19766, 10, -4 },
{ 154, 10, -3 },
{ -2446, 10, -4 },
{ 14441, 10, -4 },
{ 18426, 10, -4 },
{ 1542, 10, -3 },
{ 1769, 10, -3 },
{ 9221, 10, -4 },
{ -254, 10, -3 },
{ 366, 10, -3 },
{ 986, 10, -3 },
{ -2769, 10, -3 },
{ 369, 10, -4 },
{ -2769, 10, -3 },
{ 369, 10, -4 },
{ -1366, 10, -3 },
{ 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,
4,
4,
13,
13,
15,
16,
17,
17,
18,
19,
20,
22,
23,
24
},
aid2 {
14,
17,
14,
18,
15,
16,
19,
20,
18,
22,
23,
21,
21,
24,
25,
25
}
}
}
}
}
},
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 { 422, 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 3
},
{
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 '00000371E07B20004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C28C1DE0432C1B3081008AC032572540083F0A0610A
3848983D3864980820B2E09191842008608600E8C8071881000E00000000000001000000000000
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 "4-(1,3-benzothiazol-2-yl)-N-benzyl-N-isopropyl-butanamide"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N-(phenylmethyl)-N-propan-2-ylbu
tanamide"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N-benzyl-N-propan-
2-ylbutanamide"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N-benzyl-N-propan-2-ylbutanamide"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N-(phenylmethyl)-N-propan-2-yl-b
utanamide"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N-benzyl-N-isopropyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24N2OS/c1-16(2)23(15-17-9-4-3-5-10-17)21(24)1
4-8-13-20-22-18-11-6-7-12-19(18)25-20/h3-7,9-12,16H,8,13-15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQFSEBUWTRVIMB-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 { 48, 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 "352.16093457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CC1=CC=CC=C1)C(=O)CCCC2=NC3=CC=CC=C3S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N(CC1=CC=CC=C1)C(=O)CCCC2=NC3=CC=CC=C3S2"
},
{
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 { 614, 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 "352.16093457"
}
},
count {
heavy-atom 25,
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
}
}
}