PC-Compounds ::= {
{
id {
id cid 57763798
},
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
},
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,
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 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
3,
4,
9,
10,
20,
21,
31,
54,
31,
11,
12,
13,
19,
20,
23,
11,
32,
33,
12,
34,
35,
36,
37,
38,
39,
14,
15,
16,
40,
17,
41,
18,
42,
18,
43,
22,
21,
24,
25,
26,
27,
44,
31,
45,
46,
29,
47,
28,
48,
30,
49,
28,
50,
52,
30,
51,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 22,
ltop 18,
lbottom 44,
right 27,
rtop 50,
rbottom 28,
parity opposite,
type planar
},
planar {
left 25,
ltop 20,
lbottom 48,
right 28,
rtop 52,
rbottom 27,
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
},
conformers {
{
x {
{ 142619, 10, -4 },
{ 46783, 10, -4 },
{ 151279, 10, -4 },
{ 151279, 10, -4 },
{ 46318, 10, -4 },
{ 33426, 10, -4 },
{ 122619, 10, -4 },
{ 46783, 10, -4 },
{ 137619, 10, -4 },
{ 137619, 10, -4 },
{ 127619, 10, -4 },
{ 127619, 10, -4 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 43211, 10, -4 },
{ 143445, 10, -4 },
{ 136542, 10, -4 },
{ 136542, 10, -4 },
{ 143445, 10, -4 },
{ 128695, 10, -4 },
{ 121793, 10, -4 },
{ 121793, 10, -4 },
{ 128695, 10, -4 },
{ 110719, 10, -4 },
{ 110719, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 79519, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 80719, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 14631, 10, -4 },
{ 42177, 10, -4 }
},
y {
{ -23888, 10, -4 },
{ -14615, 10, -4 },
{ -28888, 10, -4 },
{ -18888, 10, -4 },
{ 27933, 10, -4 },
{ 16366, 10, -4 },
{ -23888, 10, -4 },
{ 148, 10, -3 },
{ -15228, 10, -4 },
{ -32548, 10, -4 },
{ -15228, 10, -4 },
{ -32548, 10, -4 },
{ -23888, 10, -4 },
{ -15228, 10, -4 },
{ -32548, 10, -4 },
{ -15228, 10, -4 },
{ -32548, 10, -4 },
{ -23888, 10, -4 },
{ -1567, 10, -4 },
{ -6567, 10, -4 },
{ -11567, 10, -4 },
{ -23888, 10, -4 },
{ 10985, 10, -4 },
{ 3433, 10, -4 },
{ -6567, 10, -4 },
{ -16567, 10, -4 },
{ -15228, 10, -4 },
{ -15228, 10, -4 },
{ -1567, 10, -4 },
{ -11567, 10, -4 },
{ 18428, 10, -4 },
{ -13107, 10, -4 },
{ -9122, 10, -4 },
{ -38654, 10, -4 },
{ -34669, 10, -4 },
{ -9122, 10, -4 },
{ -13107, 10, -4 },
{ -34669, 10, -4 },
{ -38654, 10, -4 },
{ -9858, 10, -4 },
{ -37917, 10, -4 },
{ -9858, 10, -4 },
{ -37917, 10, -4 },
{ -29257, 10, -4 },
{ 8065, 10, -4 },
{ 15864, 10, -4 },
{ 9633, 10, -4 },
{ -1198, 10, -4 },
{ -22767, 10, -4 },
{ -9858, 10, -4 },
{ 1533, 10, -4 },
{ -20597, 10, -4 },
{ -14667, 10, -4 },
{ 32548, 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,
13,
13,
14,
15,
16,
17,
19,
19,
21,
24,
26,
29
},
aid2 {
20,
21,
19,
20,
14,
15,
16,
17,
18,
18,
21,
24,
26,
29,
30,
30
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 77, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07B38006000000000000000000000000001600000003C60
8000000000005801F400001E04000800000C08C5DE04B0C9B30C120AAC0324F24C70C3F0A0610A
3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]bu
ta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]bu
ta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-
4-yl)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]bu
ta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4
-yl]phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-[(1E,3E)-4-[4-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]b
uta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H22N2O4S2/c26-23(27)17-25-20-6-2-3-7-21(20)30-
22(25)8-4-1-5-18-9-11-19(12-10-18)24-13-15-31(28,29)16-14-24/h1-12H,13-17H2/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NEMKRKXVCPGNQQ-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.10992457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N2O4S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C=CC=CC3=[N+](C4=CC=CC=C4S3)C
C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CS(=O)(=O)CCN1C2=CC=C(C=C2)/C=C/C=C/C3=[N+](C4=CC=CC=C4S
3)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 "2021.10.14"
},
value fval { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "455.10992457"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}