PC-Compounds ::= {
{
id {
id cid 25924808
},
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,
57,
58
},
element {
s,
o,
o,
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,
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,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
16,
16,
17,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31,
32,
32,
32
},
aid2 {
18,
22,
9,
11,
13,
26,
19,
29,
58,
29,
19,
27,
28,
18,
23,
19,
21,
33,
14,
15,
16,
13,
17,
14,
18,
20,
15,
34,
35,
17,
36,
37,
29,
38,
39,
40,
41,
42,
23,
24,
25,
30,
43,
31,
44,
32,
45,
46,
47,
48,
49,
50,
51,
52,
31,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 21,
bottom 19,
below 33,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 18,
lbottom 20,
right 14,
rtop 34,
rbottom 10,
parity opposite,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 127619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 122619, 10, -4 },
{ 67619, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 137619, 10, -4 },
{ 122619, 10, -4 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 106419, 10, -4 },
{ 64519, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 112988, 10, -4 },
{ 104519, 10, -4 },
{ 102249, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 87869, 10, -4 },
{ 87869, 10, -4 },
{ 137619, 10, -4 },
{ 143819, 10, -4 },
{ 137619, 10, -4 },
{ 127988, 10, -4 },
{ 119519, 10, -4 },
{ 117249, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 92249, 10, -4 },
{ 100719, 10, -4 },
{ 102988, 10, -4 },
{ 64519, 10, -4 }
},
y {
{ 14023, 10, -4 },
{ -2685, 10, -4 },
{ -20005, 10, -4 },
{ -2685, 10, -4 },
{ 31956, 10, -4 },
{ 23296, 10, -4 },
{ 14636, 10, -4 },
{ -2072, 10, -4 },
{ 5976, 10, -4 },
{ -2685, 10, -4 },
{ -2685, 10, -4 },
{ 5976, 10, -4 },
{ -11345, 10, -4 },
{ -2685, 10, -4 },
{ -11345, 10, -4 },
{ 5976, 10, -4 },
{ 5976, 10, -4 },
{ 5976, 10, -4 },
{ 5976, 10, -4 },
{ 14636, 10, -4 },
{ 14636, 10, -4 },
{ 10976, 10, -4 },
{ 976, 10, -4 },
{ 15976, 10, -4 },
{ -4024, 10, -4 },
{ -28665, 10, -4 },
{ 14636, 10, -4 },
{ 23296, 10, -4 },
{ 23296, 10, -4 },
{ 10976, 10, -4 },
{ 976, 10, -4 },
{ -37326, 10, -4 },
{ 5976, 10, -4 },
{ -8054, 10, -4 },
{ -16714, 10, -4 },
{ 11345, 10, -4 },
{ 11345, 10, -4 },
{ 1065, 10, -3 },
{ 18621, 10, -4 },
{ 17736, 10, -4 },
{ 20005, 10, -4 },
{ 11536, 10, -4 },
{ 22176, 10, -4 },
{ -10224, 10, -4 },
{ -2468, 10, -3 },
{ -32651, 10, -4 },
{ 8436, 10, -4 },
{ 14636, 10, -4 },
{ 20836, 10, -4 },
{ 26396, 10, -4 },
{ 28665, 10, -4 },
{ 20196, 10, -4 },
{ 14076, 10, -4 },
{ -2124, 10, -4 },
{ -40426, 10, -4 },
{ -42695, 10, -4 },
{ -34226, 10, -4 },
{ 37326, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
10,
10,
11,
11,
13,
16,
22,
22,
23,
24,
25,
30
},
aid2 {
18,
22,
18,
23,
2,
15,
16,
13,
17,
15,
17,
23,
24,
25,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 685, 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 7
},
{
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 1
},
{
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 9
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C1CA1DE0632CFB3081608AC0325F25C0283F8A0612A
3848983D7EEC980F26B2E4B19F87782AE4C211FAE807B4C0100E20000100000041004000020000
008200000000000000'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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(1S)-2-(dimethylamino)
-1-methyl-2-oxo-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)
-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-3-butenoic acid"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(
dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]but-3-enoic acid"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)
-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]but-3-enoic acid"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(2S)-1-(dimethylamino)
-1-oxidanylidene-propan-2-yl]oxy-3-ethoxy-phenyl]but-3-enoic acid"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[(1S)-2-(dimethylamino)
-2-keto-1-methyl-ethoxy]-3-ethoxy-phenyl]but-3-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26N2O5S/c1-5-30-20-13-16(10-11-19(20)31-15(2)
24(29)26(3)4)12-17(14-22(27)28)23-25-18-8-6-7-9-21(18)32-23/h6-13,15H,5,14H2,1
-4H3,(H,27,28)/b17-12+/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUDBDDHVBPRYNA-YSKWHIJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "454.15624311"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OC(C)C(=O)N
(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)O[C@@H](
C)C(=O)N(C)C"
},
{
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 { 117, 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 "454.15624311"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}