PC-Compounds ::= {
{
id {
id cid 21135001
},
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
},
element {
s,
na,
o,
o,
n,
n,
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
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
18,
21,
3,
14,
14,
7,
8,
10,
19,
21,
9,
14,
26,
11,
12,
27,
28,
29,
30,
31,
32,
15,
33,
16,
34,
15,
16,
17,
35,
36,
20,
37,
19,
22,
23,
21,
38,
24,
39,
25,
40,
25,
41,
42
},
order {
single,
single,
ionic,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 9,
bottom 14,
below 26,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 13,
lbottom 37,
right 20,
rtop 38,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 137619, 10, -4 },
{ 127619, 10, -4 },
{ 127619, 10, -4 },
{ 107619, 10, -4 },
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 122619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 106419, 10, -4 },
{ 102249, 10, -4 },
{ 104519, 10, -4 },
{ 112988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 16038, 10, -4 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -57, 10, -4 },
{ -933, 10, -3 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ -933, 10, -3 },
{ -67, 10, -3 },
{ -933, 10, -3 },
{ 799, 10, -3 },
{ -933, 10, -3 },
{ -67, 10, -3 },
{ 1299, 10, -3 },
{ 299, 10, -3 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ 1799, 10, -3 },
{ -201, 10, -3 },
{ 1299, 10, -3 },
{ 299, 10, -3 },
{ -933, 10, -3 },
{ -1489, 10, -3 },
{ -2336, 10, -3 },
{ -2109, 10, -3 },
{ 489, 10, -3 },
{ 1336, 10, -3 },
{ 1109, 10, -3 },
{ 1336, 10, -3 },
{ -147, 10, -2 },
{ 1336, 10, -3 },
{ -147, 10, -2 },
{ -6039, 10, -4 },
{ 1336, 10, -3 },
{ 2419, 10, -3 },
{ -821, 10, -3 },
{ 1609, 10, -3 },
{ -11, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
8,
8,
11,
12,
13,
13,
18,
18,
19,
22,
23,
24
},
aid2 {
18,
21,
19,
21,
9,
11,
12,
15,
16,
15,
16,
19,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 468, 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 5
},
{
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 5
},
{
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 '00000371E07B30204000000000000000000000000001600000003060
0000000000005801F400001E04000000000C28C1DE0432C9B3081008AC0324F24C0083F0A0610A
3848983DB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000
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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-
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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methy
lanilino]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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-
N-methylanilino]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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methy
lanilino]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 "sodium;2-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]
-methyl-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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-
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/C19H18N2O2S.Na/c1-13(19(22)23)21(2)15-10-7-14(8-1
1-15)9-12-18-20-16-5-3-4-6-17(16)24-18;/h3-13H,1-2H3,(H,22,23);/q;+1/p-1/b12-9
+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMZGTGYLCCOIOU-NBYYMMLRSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.09084324"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N2NaO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)[O-])N(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.[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(C(=O)[O-])N(C)C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2.[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 { 845, 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 "360.09084324"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}