PC-Compounds ::= {
{
id {
id cid 59950499
},
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,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
11,
12,
13,
14,
27,
53,
27,
28,
28,
9,
12,
15,
10,
14,
16,
11,
17,
13,
18,
19,
21,
20,
23,
27,
34,
35,
28,
36,
37,
22,
38,
25,
39,
24,
40,
26,
41,
29,
42,
24,
43,
30,
44,
45,
26,
46,
47,
31,
48,
32,
49,
33,
50,
33,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 2,
lbottom 8,
right 23,
rtop 30,
rbottom 44,
parity same,
type planar
},
planar {
left 21,
ltop 12,
lbottom 42,
right 29,
rtop 48,
rbottom 31,
parity opposite,
type planar
},
planar {
left 30,
ltop 23,
lbottom 49,
right 32,
rtop 51,
rbottom 33,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 50,
right 33,
rtop 52,
rbottom 32,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 108568, 10, -4 },
{ 46318, 10, -4 },
{ 33426, 10, -4 },
{ 145648, 10, -4 },
{ 142076, 10, -4 },
{ 46783, 10, -4 },
{ 122506, 10, -4 },
{ 3732, 10, -3 },
{ 124598, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 115938, 10, -4 },
{ 112619, 10, -4 },
{ 49889, 10, -4 },
{ 129184, 10, -4 },
{ 2866, 10, -3 },
{ 133258, 10, -4 },
{ 2866, 10, -3 },
{ 115938, 10, -4 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 107619, 10, -4 },
{ 2, 10, 0 },
{ 133258, 10, -4 },
{ 124598, 10, -4 },
{ 43211, 10, -4 },
{ 13897, 10, -3 },
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 131497, 10, -4 },
{ 123921, 10, -4 },
{ 2866, 10, -3 },
{ 138628, 10, -4 },
{ 2866, 10, -3 },
{ 110568, 10, -4 },
{ 65719, 10, -4 },
{ 14631, 10, -4 },
{ 110719, 10, -4 },
{ 14631, 10, -4 },
{ 138628, 10, -4 },
{ 124598, 10, -4 },
{ 64519, 10, -4 },
{ 94519, 10, -4 },
{ 80719, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 42177, 10, -4 }
},
y {
{ 509, 10, -3 },
{ -30582, 10, -4 },
{ 47638, 10, -4 },
{ 3607, 10, -3 },
{ -9711, 10, -4 },
{ -26659, 10, -4 },
{ 21184, 10, -4 },
{ -22534, 10, -4 },
{ 18137, 10, -4 },
{ -32253, 10, -4 },
{ 8137, 10, -4 },
{ 13137, 10, -4 },
{ -37253, 10, -4 },
{ -21504, 10, -4 },
{ 3069, 10, -3 },
{ -15091, 10, -4 },
{ 23137, 10, -4 },
{ -37253, 10, -4 },
{ 3137, 10, -4 },
{ -47253, 10, -4 },
{ 13137, 10, -4 },
{ 18137, 10, -4 },
{ -12844, 10, -4 },
{ 8137, 10, -4 },
{ -47253, 10, -4 },
{ -52253, 10, -4 },
{ 38133, 10, -4 },
{ -17154, 10, -4 },
{ 4477, 10, -4 },
{ -12844, 10, -4 },
{ 4477, 10, -4 },
{ -4183, 10, -4 },
{ -4183, 10, -4 },
{ 27769, 10, -4 },
{ 35569, 10, -4 },
{ -9339, 10, -4 },
{ -11815, 10, -4 },
{ 29337, 10, -4 },
{ -34153, 10, -4 },
{ -3063, 10, -4 },
{ -50353, 10, -4 },
{ 18506, 10, -4 },
{ 21237, 10, -4 },
{ -7474, 10, -4 },
{ 5037, 10, -4 },
{ -50353, 10, -4 },
{ -58453, 10, -4 },
{ -892, 10, -4 },
{ -18213, 10, -4 },
{ 9846, 10, -4 },
{ 1186, 10, -4 },
{ -9553, 10, -4 },
{ 52253, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
9,
9,
10,
10,
11,
13,
17,
18,
19,
20,
22,
25
},
aid2 {
11,
12,
9,
12,
11,
17,
13,
18,
19,
20,
22,
25,
24,
26,
24,
26
}
}
}
}
}
},
charge 0,
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 { 835, 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 7
},
{
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 '00000371E07B3800600000000000000000000000000162C000003060
0000000000005801F400001E04000800000808C1D60430C9B30C1208AC0124F24C0083F0A0610A
3848D83CB864980A20A2E091B1842008608000F8C8071000000000000000000001000000000000
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazo
l-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate"
},
{
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazo
l-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate"
},
{
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(ca
rboxymethyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoth
iazol-3-yl]acetate"
},
{
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazo
l-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate"
},
{
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(2-hydroxy-2-oxoethyl)-1,3-benz
othiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]ethanoate"
},
{
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-[(2Z)-2-[(2E,4E,6E)-7-[3-(carboxymethyl)-1,3-benzothiazo
l-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]acetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H20N2O4S2/c28-24(29)16-26-18-10-6-8-12-20(18)3
2-22(26)14-4-2-1-3-5-15-23-27(17-25(30)31)19-11-7-9-13-21(19)33-23/h1-15H,16-1
7H2,(H-,28,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UOWYTUPJSPWWTO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 69, 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 "476.08644947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H20N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)N(C(=CC=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O
)S2)CC(=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 "C1=CC=C2C(=C1)N(/C(=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC
(=O)O)/S2)CC(=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 { 138, 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 "476.08644947"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}