PC-Compounds ::= {
{
id {
id cid 5961523
},
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,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
15,
15,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26
},
aid2 {
18,
20,
24,
49,
24,
18,
21,
6,
7,
8,
9,
10,
11,
27,
28,
29,
30,
31,
32,
33,
34,
35,
13,
36,
14,
37,
13,
14,
16,
38,
39,
16,
17,
18,
40,
19,
41,
42,
24,
43,
44,
21,
22,
23,
25,
45,
26,
46,
26,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 17,
lbottom 18,
right 16,
rtop 12,
rbottom 40,
parity same,
type planar
}
},
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 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 117619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 117619, 10, -4 },
{ 123819, 10, -4 },
{ 117619, 10, -4 },
{ 101419, 10, -4 },
{ 107619, 10, -4 },
{ 113819, 10, -4 },
{ 113819, 10, -4 },
{ 107619, 10, -4 },
{ 101419, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 65719, 10, -4 }
},
y {
{ -2628, 10, -4 },
{ 23966, 10, -4 },
{ 15306, 10, -4 },
{ -18722, 10, -4 },
{ -19335, 10, -4 },
{ -19335, 10, -4 },
{ -19335, 10, -4 },
{ -29335, 10, -4 },
{ -9335, 10, -4 },
{ -10675, 10, -4 },
{ -27996, 10, -4 },
{ -19335, 10, -4 },
{ -10675, 10, -4 },
{ -27996, 10, -4 },
{ -10675, 10, -4 },
{ -19335, 10, -4 },
{ -2015, 10, -4 },
{ -10675, 10, -4 },
{ 6645, 10, -4 },
{ -5675, 10, -4 },
{ -15675, 10, -4 },
{ -675, 10, -4 },
{ -20675, 10, -4 },
{ 15306, 10, -4 },
{ -5675, 10, -4 },
{ -15675, 10, -4 },
{ -25535, 10, -4 },
{ -19335, 10, -4 },
{ -13135, 10, -4 },
{ -29335, 10, -4 },
{ -35535, 10, -4 },
{ -29335, 10, -4 },
{ -9335, 10, -4 },
{ -3135, 10, -4 },
{ -9335, 10, -4 },
{ -5306, 10, -4 },
{ -33365, 10, -4 },
{ -5306, 10, -4 },
{ -33365, 10, -4 },
{ -24705, 10, -4 },
{ -6, 10, -1 },
{ 197, 10, -3 },
{ 10631, 10, -4 },
{ 266, 10, -3 },
{ 5525, 10, -4 },
{ -26875, 10, -4 },
{ -2575, 10, -4 },
{ -18775, 10, -4 },
{ 29335, 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,
6,
6,
10,
11,
12,
12,
20,
20,
21,
22,
23,
25
},
aid2 {
18,
20,
18,
21,
10,
11,
13,
14,
13,
14,
21,
22,
23,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 517, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A30004000000000000000000000000001600000003060
0000000000005801F400001E04000800000E0881DE0032C9B2081208AC0324F24C0083F0A0610A
3848983D3064980820B2E09191846008648000E8C8079891C20FC0000000000001008000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4
-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-pen
tenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-buty
lphenyl)pent-4-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4
-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4
-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)pent-4
-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H23NO2S/c1-22(2,3)17-11-8-15(9-12-17)14-16(10-
13-20(24)25)21-23-18-6-4-5-7-19(18)26-21/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25
)/b16-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FSDXIGPNGPLGEI-JQIJEIRASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.14495015"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)/C=C(\CCC(=O)O)/C2=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 "2021.10.14"
},
value fval { 784, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.14495015"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}