PC-Compounds ::= {
{
id {
id cid 59094908
},
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,
na,
na,
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
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 4,
value -1
},
{
aid 6,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
29,
29,
31,
31
},
aid2 {
11,
13,
4,
6,
30,
30,
32,
32,
10,
11,
12,
14,
15,
29,
13,
16,
17,
20,
33,
34,
19,
24,
30,
35,
22,
23,
27,
36,
21,
37,
21,
25,
26,
28,
38,
39,
40,
41,
42,
25,
43,
26,
44,
45,
46,
47,
48,
49,
28,
50,
51,
31,
52,
32,
53
},
order {
single,
single,
ionic,
ionic,
single,
double,
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 14,
above 9,
top 24,
bottom 30,
below 35,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 11,
lbottom 37,
right 21,
rtop 18,
rbottom 42,
parity any,
type planar
},
planar {
left 29,
ltop 9,
lbottom 52,
right 31,
rtop 32,
rbottom 53,
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 },
{ 107619, 10, -4 },
{ 13794, 10, -3 },
{ 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 },
{ 120279, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 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 }
},
y {
{ -595, 10, -3 },
{ 28078, 10, -4 },
{ -28078, 10, -4 },
{ 19418, 10, -4 },
{ 10758, 10, -4 },
{ -1823, 10, -3 },
{ -1954, 10, -4 },
{ 10145, 10, -4 },
{ -6562, 10, -4 },
{ 7098, 10, -4 },
{ 2098, 10, -4 },
{ 1965, 10, -3 },
{ -2902, 10, -4 },
{ 2098, 10, -4 },
{ -6562, 10, -4 },
{ 12098, 10, -4 },
{ 2098, 10, -4 },
{ -6562, 10, -4 },
{ -7902, 10, -4 },
{ 21712, 10, -4 },
{ -6562, 10, -4 },
{ 2098, 10, -4 },
{ -15223, 10, -4 },
{ 8526, 10, -4 },
{ 2098, 10, -4 },
{ -15223, 10, -4 },
{ 7098, 10, -4 },
{ -2902, 10, -4 },
{ -15223, 10, -4 },
{ 10758, 10, -4 },
{ -15223, 10, -4 },
{ -11803, 10, -4 },
{ 25847, 10, -4 },
{ 20524, 10, -4 },
{ -1888, 10, -4 },
{ 18298, 10, -4 },
{ 7467, 10, -4 },
{ -14102, 10, -4 },
{ 15646, 10, -4 },
{ 22991, 10, -4 },
{ 27779, 10, -4 },
{ -11932, 10, -4 },
{ 7467, 10, -4 },
{ -20592, 10, -4 },
{ 3776, 10, -4 },
{ 12511, 10, -4 },
{ 13275, 10, -4 },
{ 7467, 10, -4 },
{ -20592, 10, -4 },
{ 10198, 10, -4 },
{ -6002, 10, -4 },
{ -20592, 10, -4 },
{ -20592, 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,
8,
8,
10,
10,
13,
14,
15,
15,
16,
17,
18,
18,
19,
22,
23,
27
},
aid2 {
11,
13,
10,
11,
13,
16,
19,
24,
22,
23,
27,
21,
25,
26,
28,
25,
26,
28
}
}
}
}
}
},
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 { 67, 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 0
},
{
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 '00000371E07B38304000000000000000000000000001600000003060
0000000000005801F400001E04000000000C28C1DE0432C9B30C1008AC0324F64C0083F0A0610A
3848D83DB864D80A24A2E091B1842008608000F8C8C71080000E08000000000001001000000000
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 "disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-b
enzothiazol-3-ium-2-yl)vinyl]anilino]propanoate"
},
{
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 "disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3
-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate"
},
{
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 "disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[
2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate"
},
{
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 "disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3
-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate"
},
{
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 "disodium;2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)eth
enyl]phenyl]-[(Z)-3-oxidanidyl-3-oxidanylidene-prop-1-enyl]amino]propanoate"
},
{
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 "disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-b
enzothiazol-3-ium-2-yl)vinyl]anilino]propionate"
},
{
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.2Na/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);;/q;2*+1/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 "KEUPKXDLRSOEPE-GEKVWEGFSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.10174189"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H21N2Na2O4S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.5"
},
{
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-].[Na+].[Na+]"
},
{
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-].[Na+].[Na+]"
},
{
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 { 116, 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 "467.10174189"
}
},
count {
heavy-atom 32,
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 3,
tautomers -1
}
}
}