PC-Compounds ::= {
{
id {
id cid 41046059
},
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,
59,
60,
61,
62,
63
},
element {
s,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
24,
25,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
35
},
aid2 {
26,
28,
10,
11,
17,
18,
16,
19,
33,
32,
63,
32,
12,
13,
16,
26,
29,
12,
14,
36,
13,
15,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
17,
48,
49,
19,
20,
22,
23,
50,
22,
23,
25,
51,
52,
25,
26,
27,
53,
32,
54,
55,
29,
30,
31,
34,
56,
35,
57,
60,
61,
62,
35,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 12,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 24,
ltop 26,
lbottom 27,
right 25,
rtop 53,
rbottom 21,
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,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 137619, 10, -4 },
{ 107619, 10, -4 },
{ 127619, 10, -4 },
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 142619, 10, -4 },
{ 122619, 10, -4 },
{ 137619, 10, -4 },
{ 122619, 10, -4 },
{ 152619, 10, -4 },
{ 122619, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 130719, 10, -4 },
{ 145719, 10, -4 },
{ 117869, 10, -4 },
{ 117869, 10, -4 },
{ 136542, 10, -4 },
{ 143445, 10, -4 },
{ 127988, 10, -4 },
{ 119519, 10, -4 },
{ 117249, 10, -4 },
{ 152619, 10, -4 },
{ 158819, 10, -4 },
{ 152619, 10, -4 },
{ 113695, 10, -4 },
{ 106793, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 87249, 10, -4 },
{ 89519, 10, -4 },
{ 97988, 10, -4 },
{ 64519, 10, -4 }
},
y {
{ 8047, 10, -4 },
{ 25981, 10, -4 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ -8047, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 1732, 10, -3 },
{ -34641, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 21306, 10, -4 },
{ 13335, 10, -4 },
{ 2554, 10, -4 },
{ 654, 10, -3 },
{ 37741, 10, -4 },
{ 4001, 10, -3 },
{ 31541, 10, -4 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ 6106, 10, -4 },
{ 2121, 10, -4 },
{ 5369, 10, -4 },
{ -2269, 10, -3 },
{ 5369, 10, -4 },
{ -1403, 10, -3 },
{ 4675, 10, -4 },
{ 12646, 10, -4 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -31541, 10, -4 },
{ -4001, 10, -3 },
{ -37741, 10, -4 },
{ 3135, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
10,
11,
18,
18,
19,
20,
21,
21,
28,
28,
29,
30,
31,
34
},
aid2 {
26,
28,
26,
29,
14,
15,
19,
20,
22,
23,
22,
23,
29,
30,
31,
34,
35,
35
}
}
}
}
}
},
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 { 769, 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 8
},
{
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 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 '00000371E07B38004000000000000000000000000001600000003C60
8000000000005801F400001E04000800000C1CE1DE0632CFB3081608AC0325F25C0283F8A0612A
3848983D7EEC980F26B2E4B19F87782AE4C611FAE807B4C0100E20000100000041004000020000
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-[2-[(2R,6R)-2,6-dimethy
lmorpholin-4-yl]-2-oxo-ethoxy]-3-methoxy-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-[2-[(2R,6R)-2,6-dimethy
l-4-morpholinyl]-2-oxoethoxy]-3-methoxyphenyl]-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-[2-[(2R,6
R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]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-[2-[(2R,6R)-2,6-dimethy
lmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]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-[2-[(2R,6R)-2,6-dimethy
lmorpholin-4-yl]-2-oxidanylidene-ethoxy]-3-methoxy-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-[2-[(2R,6R)-2,6-dimethy
lmorpholino]-2-keto-ethoxy]-3-methoxy-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/C26H28N2O6S/c1-16-13-28(14-17(2)34-16)24(29)15-33
-21-9-8-18(11-22(21)32-3)10-19(12-25(30)31)26-27-20-6-4-5-7-23(20)35-26/h4-11,
16-17H,12-15H2,1-3H3,(H,30,31)/b19-10+/t16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QOBQIFXTGQZYBO-GRPSYMLLSA-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 "496.16680779"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CC(O1)C)C(=O)COC2=C(C=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=C
C=C4S3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CN(C[C@H](O1)C)C(=O)COC2=C(C=C(C=C2)/C=C(\CC(=O)O)
/C3=NC4=CC=CC=C4S3)OC"
},
{
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 { 126, 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 "496.16680779"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}