PC-Compounds ::= {
{
id {
id cid 54582346
},
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,
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,
h,
h
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
10,
17,
47,
17,
6,
7,
9,
21,
27,
28,
8,
29,
30,
10,
12,
11,
31,
32,
14,
13,
17,
33,
34,
15,
35,
16,
36,
18,
37,
16,
38,
39,
19,
40,
22,
41,
22,
23,
24,
25,
26,
42,
25,
45,
26,
46,
43,
44,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 9,
lbottom 37,
right 18,
rtop 40,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 41,
right 22,
rtop 42,
rbottom 20,
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 },
{ 42746, 10, -4 },
{ 29854, 10, -4 },
{ 46783, 10, -4 },
{ 122619, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 43211, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 46318, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 39639, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 127619, 10, -4 },
{ 127619, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 51787, 10, -4 },
{ 50143, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 },
{ 79519, 10, -4 },
{ 110719, 10, -4 },
{ 110719, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 38605, 10, -4 },
{ 122249, 10, -4 },
{ 130719, 10, -4 },
{ 132988, 10, -4 },
{ 132988, 10, -4 },
{ 130719, 10, -4 },
{ 122249, 10, -4 }
},
y {
{ -23089, 10, -4 },
{ 36408, 10, -4 },
{ 2484, 10, -3 },
{ -6994, 10, -4 },
{ -32362, 10, -4 },
{ 2511, 10, -4 },
{ -10041, 10, -4 },
{ 9954, 10, -4 },
{ -15041, 10, -4 },
{ -20041, 10, -4 },
{ 19459, 10, -4 },
{ -5041, 10, -4 },
{ -25041, 10, -4 },
{ -15041, 10, -4 },
{ -10041, 10, -4 },
{ -20041, 10, -4 },
{ 26902, 10, -4 },
{ -23702, 10, -4 },
{ -23702, 10, -4 },
{ -32362, 10, -4 },
{ -32362, 10, -4 },
{ -32362, 10, -4 },
{ -41022, 10, -4 },
{ -23702, 10, -4 },
{ -41022, 10, -4 },
{ -23702, 10, -4 },
{ -41022, 10, -4 },
{ -23702, 10, -4 },
{ -409, 10, -4 },
{ 739, 10, -3 },
{ 12874, 10, -4 },
{ 5075, 10, -4 },
{ 16539, 10, -4 },
{ 24338, 10, -4 },
{ 1159, 10, -4 },
{ -31241, 10, -4 },
{ -9672, 10, -4 },
{ -6941, 10, -4 },
{ -23141, 10, -4 },
{ -29071, 10, -4 },
{ -18332, 10, -4 },
{ -37731, 10, -4 },
{ -46392, 10, -4 },
{ -18332, 10, -4 },
{ -46392, 10, -4 },
{ -18332, 10, -4 },
{ 41022, 10, -4 },
{ -44122, 10, -4 },
{ -46392, 10, -4 },
{ -37922, 10, -4 },
{ -26802, 10, -4 },
{ -18332, 10, -4 },
{ -20602, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
7,
7,
10,
12,
13,
15,
20,
20,
21,
21,
23,
24
},
aid2 {
9,
10,
7,
9,
10,
12,
13,
15,
16,
16,
23,
24,
25,
26,
25,
26
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 555, 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 4
},
{
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 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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A
3848D83D3864980820B2E09191846008648000E8C8073480000E08000000000001001000000000
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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butanoic 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butanoic 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]but
a-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butanoic 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butanoic 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 "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butyric 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/C23H24N2O2S/c1-24(2)19-15-13-18(14-16-19)8-3-6-11
-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22/h3-6,8-11,13-16H,7,12,17H2,1-2
H3/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "INPJAJNFDNKPNV-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "393.16367422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N2O2S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=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 "CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=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 { 727, 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 "393.16367422"
}
},
count {
heavy-atom 28,
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
}
}
}