PC-Compounds ::= {
{
id {
id cid 59094909
},
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
},
element {
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,
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 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
29,
29
},
aid2 {
9,
11,
28,
52,
28,
30,
53,
30,
8,
9,
10,
12,
13,
27,
11,
14,
15,
18,
31,
32,
17,
24,
28,
33,
20,
21,
25,
34,
19,
35,
19,
22,
23,
26,
36,
37,
38,
39,
40,
22,
41,
23,
42,
46,
47,
43,
44,
45,
26,
48,
49,
29,
50,
30,
51
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 24,
bottom 28,
below 33,
parity any,
type tetrahedral
},
planar {
left 15,
ltop 9,
lbottom 35,
right 19,
rtop 16,
rbottom 40,
parity any,
type planar
},
planar {
left 27,
ltop 7,
lbottom 50,
right 29,
rtop 30,
rbottom 51,
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,
50,
51,
52,
53
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 139676, 10, -4 },
{ 133752, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 120279, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 122619, 10, -4 },
{ 132016, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 117368, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 60953, 10, -4 },
{ 65741, 10, -4 },
{ 58396, 10, -4 },
{ 64519, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 124265, 10, -4 },
{ 125029, 10, -4 },
{ 116294, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 109519, 10, -4 },
{ 1386, 10, -2 }
},
y {
{ -6175, 10, -4 },
{ 19193, 10, -4 },
{ 10532, 10, -4 },
{ -18456, 10, -4 },
{ -218, 10, -3 },
{ 9919, 10, -4 },
{ -6788, 10, -4 },
{ 6872, 10, -4 },
{ 1872, 10, -4 },
{ 19425, 10, -4 },
{ -3128, 10, -4 },
{ 1872, 10, -4 },
{ -6788, 10, -4 },
{ 11872, 10, -4 },
{ 1872, 10, -4 },
{ -6788, 10, -4 },
{ -8128, 10, -4 },
{ 21487, 10, -4 },
{ -6788, 10, -4 },
{ 1872, 10, -4 },
{ -15448, 10, -4 },
{ 1872, 10, -4 },
{ -15448, 10, -4 },
{ 83, 10, -2 },
{ 6872, 10, -4 },
{ -3128, 10, -4 },
{ -15448, 10, -4 },
{ 10532, 10, -4 },
{ -15448, 10, -4 },
{ -12028, 10, -4 },
{ 25621, 10, -4 },
{ 20298, 10, -4 },
{ -2113, 10, -4 },
{ 18072, 10, -4 },
{ 7241, 10, -4 },
{ -14328, 10, -4 },
{ 1542, 10, -3 },
{ 22765, 10, -4 },
{ 27554, 10, -4 },
{ -12158, 10, -4 },
{ 7241, 10, -4 },
{ -20818, 10, -4 },
{ 355, 10, -3 },
{ 12285, 10, -4 },
{ 13049, 10, -4 },
{ 7241, 10, -4 },
{ -20818, 10, -4 },
{ 9972, 10, -4 },
{ -6228, 10, -4 },
{ -20818, 10, -4 },
{ -20818, 10, -4 },
{ 24562, 10, -4 },
{ -24562, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
8,
8,
11,
12,
13,
13,
14,
15,
16,
16,
17,
20,
21,
25
},
aid2 {
9,
11,
8,
9,
11,
14,
17,
24,
20,
21,
25,
19,
22,
23,
26,
22,
23,
26
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 66, 10, 1 }
},
{
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 6
},
{
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 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 '00000371E07B38004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F64C0083F0A0610A
3848D83DB864D80A24A2E091B1846008608000F8D8C71080000E08000000000001001000000000
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 "2-[N-[(Z)-2-carboxyvinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)vinyl]anilino]propanoic 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 "2-[N-[(Z)-2-carboxyethenyl]-4-[2-(3-ethyl-1,3-benzothiazol
-3-ium-2-yl)ethenyl]anilino]propanoic 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 "2-[N-[(Z)-2-carboxyethenyl]-4-[2-(3-ethyl-1,
3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic 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 "2-[N-[(Z)-2-carboxyethenyl]-4-[2-(3-ethyl-1,3-benzothiazol
-3-ium-2-yl)ethenyl]anilino]propanoic 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 "2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phen
yl]-[(Z)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]propanoic 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 "2-[N-[(Z)-2-carboxyvinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3
-ium-2-yl)vinyl]anilino]propionic 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/C23H22N2O4S/c1-3-24-19-6-4-5-7-20(19)30-21(24)13-
10-17-8-11-18(12-9-17)25(15-14-22(26)27)16(2)23(28)29/h4-16H,3H2,1-2H3,(H-,26,
27,28,29)/p+1/b15-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OREHTGQETKKVIO-PFONDFGASA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "423.13785339"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N2O4S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.5"
},
{
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=CC=C(C=C3)N(C=CC(=O)O)C(C)C(
=O)O"
},
{
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=CC3=CC=C(C=C3)N(/C=C\C(=O)O)C(C)
C(=O)O"
},
{
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 "423.13785339"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}