PC-Compounds ::= {
{
id {
id cid 23659941
},
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
},
element {
s,
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,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
6,
7,
21,
44,
5,
6,
13,
8,
9,
20,
7,
12,
11,
17,
14,
15,
21,
24,
25,
16,
18,
19,
16,
26,
22,
27,
28,
29,
30,
18,
31,
19,
32,
33,
23,
34,
35,
36,
37,
38,
39,
40,
41,
23,
42,
43
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 26,
right 16,
rtop 33,
rbottom 10,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 97619, 10, -4 },
{ 112619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 55783, 10, -4 },
{ 51815, 10, -4 },
{ 43996, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 128445, 10, -4 },
{ 121542, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 133819, 10, -4 }
},
y {
{ -3833, 10, -4 },
{ -21767, 10, -4 },
{ 12261, 10, -4 },
{ -4446, 10, -4 },
{ 9214, 10, -4 },
{ 4214, 10, -4 },
{ -786, 10, -4 },
{ -4446, 10, -4 },
{ -13106, 10, -4 },
{ -4446, 10, -4 },
{ 4214, 10, -4 },
{ 14214, 10, -4 },
{ 21767, 10, -4 },
{ -13106, 10, -4 },
{ 4214, 10, -4 },
{ -4446, 10, -4 },
{ -5786, 10, -4 },
{ -13106, 10, -4 },
{ 4214, 10, -4 },
{ 4214, 10, -4 },
{ -13106, 10, -4 },
{ 9214, 10, -4 },
{ -786, 10, -4 },
{ -15227, 10, -4 },
{ -19212, 10, -4 },
{ 9583, 10, -4 },
{ 20414, 10, -4 },
{ 1984, 10, -3 },
{ 2766, 10, -3 },
{ 23693, 10, -4 },
{ -18476, 10, -4 },
{ 9583, 10, -4 },
{ -9815, 10, -4 },
{ -11986, 10, -4 },
{ -18476, 10, -4 },
{ 9583, 10, -4 },
{ 1114, 10, -4 },
{ 9583, 10, -4 },
{ 7314, 10, -4 },
{ -10986, 10, -4 },
{ -7001, 10, -4 },
{ 12314, 10, -4 },
{ -3886, 10, -4 },
{ -21767, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
7,
8,
8,
10,
10,
12,
14,
15,
17,
22
},
aid2 {
6,
7,
5,
6,
7,
12,
17,
14,
15,
18,
19,
22,
18,
19,
23,
23
}
}
}
}
}
},
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 { 395, 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 "2021.10.14"
},
value ival 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B20004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C08E1DE0632C1B30C1208A4032462440083F0A0610A
3848D83C3864980A30A2E09191842008608000F8C8071080000E08000000000001001000000000
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-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl
)vinyl]anilino]ethanol"
},
{
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-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl
)ethenyl]anilino]ethanol"
},
{
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-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothia
zol-3-ium-2-yl)ethenyl]anilino]ethanol"
},
{
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-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl
)ethenyl]anilino]ethanol"
},
{
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-[methyl-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)
ethenyl]phenyl]amino]ethanol"
},
{
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-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl
)vinyl]anilino]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21N2OS/c1-20(13-14-22)16-10-7-15(8-11-16)9-12
-19-21(2)17-5-3-4-6-18(17)23-19/h3-12,22H,13-14H2,1-2H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KIKLDBSWUGIEJW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "325.13745947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21N2OS+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)CCO"
},
{
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 { 556, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.13745947"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}