PC-Compounds ::= {
{
id {
id cid 54607549
},
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
},
element {
i,
s,
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,
h
},
charge {
{
aid 1,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
32
},
aid2 {
16,
21,
30,
58,
31,
59,
30,
31,
9,
10,
11,
15,
16,
20,
13,
17,
18,
33,
34,
19,
35,
36,
13,
14,
25,
37,
22,
23,
21,
26,
24,
22,
38,
30,
39,
40,
31,
41,
42,
28,
43,
44,
27,
45,
24,
46,
47,
49,
50,
51,
29,
48,
32,
52,
53,
54,
55,
32,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 23,
ltop 14,
lbottom 46,
right 24,
rtop 47,
rbottom 16,
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
},
conformers {
{
x {
{ 60546, 10, -4 },
{ 32152, 10, -4 },
{ 122988, 10, -4 },
{ 122988, 10, -4 },
{ 107988, 10, -4 },
{ 107988, 10, -4 },
{ 92988, 10, -4 },
{ 32152, 10, -4 },
{ 82988, 10, -4 },
{ 97988, 10, -4 },
{ 97988, 10, -4 },
{ 67988, 10, -4 },
{ 77988, 10, -4 },
{ 62988, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 77988, 10, -4 },
{ 107988, 10, -4 },
{ 107988, 10, -4 },
{ 35259, 10, -4 },
{ 2269, 10, -3 },
{ 67988, 10, -4 },
{ 52988, 10, -4 },
{ 47988, 10, -4 },
{ 62988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2858, 10, -3 },
{ 5369, 10, -4 },
{ 112988, 10, -4 },
{ 112988, 10, -4 },
{ 5369, 10, -4 },
{ 92162, 10, -4 },
{ 99065, 10, -4 },
{ 99065, 10, -4 },
{ 92162, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 113814, 10, -4 },
{ 106912, 10, -4 },
{ 106912, 10, -4 },
{ 113814, 10, -4 },
{ 40728, 10, -4 },
{ 39084, 10, -4 },
{ 64888, 10, -4 },
{ 49888, 10, -4 },
{ 51088, 10, -4 },
{ 1403, 10, -3 },
{ 57619, 10, -4 },
{ 59888, 10, -4 },
{ 68358, 10, -4 },
{ 1403, 10, -3 },
{ 33195, 10, -4 },
{ 2444, 10, -3 },
{ 23966, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 126088, 10, -4 },
{ 126088, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 51576, 10, -4 },
{ 33642, 10, -4 },
{ 68283, 10, -4 },
{ 24982, 10, -4 },
{ 76944, 10, -4 },
{ 50963, 10, -4 },
{ 6767, 10, -3 },
{ 50963, 10, -4 },
{ 42303, 10, -4 },
{ 59623, 10, -4 },
{ 42303, 10, -4 },
{ 42303, 10, -4 },
{ 50963, 10, -4 },
{ 64623, 10, -4 },
{ 59623, 10, -4 },
{ 59623, 10, -4 },
{ 42303, 10, -4 },
{ 59623, 10, -4 },
{ 77176, 10, -4 },
{ 54623, 10, -4 },
{ 59623, 10, -4 },
{ 50963, 10, -4 },
{ 59623, 10, -4 },
{ 33642, 10, -4 },
{ 69623, 10, -4 },
{ 49623, 10, -4 },
{ 84619, 10, -4 },
{ 64623, 10, -4 },
{ 33642, 10, -4 },
{ 68283, 10, -4 },
{ 54623, 10, -4 },
{ 40182, 10, -4 },
{ 36197, 10, -4 },
{ 65729, 10, -4 },
{ 61744, 10, -4 },
{ 36933, 10, -4 },
{ 64992, 10, -4 },
{ 44423, 10, -4 },
{ 48408, 10, -4 },
{ 53517, 10, -4 },
{ 57503, 10, -4 },
{ 74255, 10, -4 },
{ 82055, 10, -4 },
{ 64992, 10, -4 },
{ 45594, 10, -4 },
{ 64992, 10, -4 },
{ 75823, 10, -4 },
{ 36742, 10, -4 },
{ 28273, 10, -4 },
{ 30542, 10, -4 },
{ 43423, 10, -4 },
{ 88759, 10, -4 },
{ 89233, 10, -4 },
{ 80478, 10, -4 },
{ 67723, 10, -4 },
{ 51523, 10, -4 },
{ 28273, 10, -4 },
{ 73653, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
9,
9,
12,
12,
14,
15,
15,
17,
21,
26,
27,
29
},
aid2 {
16,
21,
15,
16,
13,
17,
13,
14,
22,
21,
26,
22,
27,
29,
32,
32
}
}
}
}
}
},
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 { 625, 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 2
},
{
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 10
},
{
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 '00000371E07B38004002000000000000000000000001600000003060
0000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A
3848D83D3864980820AAE09191846008628000E8C8071080800E88000040001001001000008000
200200000000000000'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 "3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)vinyl]-3-methyl-anilino]propanoic acid;iodide"
},
{
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 "3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid;iodide"
},
{
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 "3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-
benzothiazol-3-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid;iodide"
},
{
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 "3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)ethenyl]-3-methylanilino]propanoic acid;iodide"
},
{
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 "3-[[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]
-3-methyl-phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid;iodide"
},
{
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 "3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)vinyl]-3-methyl-anilino]propionic acid;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26N2O4S.HI/c1-3-26-20-6-4-5-7-21(20)31-22(26)
11-9-18-8-10-19(16-17(18)2)25(14-12-23(27)28)15-13-24(29)30;/h4-11,16H,3,12-15
H2,1-2H3,(H-,27,28,29,30);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WTIZYZUJLNUSBL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.07363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27IN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[N+]1=C(SC2=CC=CC=C21)C=CC3=C(C=C(C=C3)N(CCC(=O)O)CCC(=O
)O)C.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=C(C=C(C=C3)N(CCC(=O)O)CCC(
=O)O)C.[I-]"
},
{
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 { 11, 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 "566.07363"
}
},
count {
heavy-atom 32,
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 2,
tautomers -1
}
}
}