PC-Compounds ::= {
{
id {
id cid 59790479
},
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,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
6,
10,
8,
9,
5,
6,
7,
19,
22,
23,
8,
24,
25,
9,
10,
11,
26,
27,
12,
13,
15,
28,
14,
29,
16,
30,
17,
18,
16,
31,
32,
20,
33,
21,
34,
20,
21,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 2,
lbottom 6,
right 12,
rtop 14,
rbottom 29,
parity any,
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 {
{ 45274, 10, -4 },
{ 70547, 10, -4 },
{ 50274, 10, -4 },
{ 105525, 10, -4 },
{ 57123, 10, -4 },
{ 53364, 10, -4 },
{ 40274, 10, -4 },
{ 67328, 10, -4 },
{ 63518, 10, -4 },
{ 37183, 10, -4 },
{ 33424, 10, -4 },
{ 66498, 10, -4 },
{ 27029, 10, -4 },
{ 76255, 10, -4 },
{ 23219, 10, -4 },
{ 2, 10, 0 },
{ 83031, 10, -4 },
{ 79235, 10, -4 },
{ 95768, 10, -4 },
{ 92788, 10, -4 },
{ 88991, 10, -4 },
{ 108505, 10, -4 },
{ 112302, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 67513, 10, -4 },
{ 73466, 10, -4 },
{ 35408, 10, -4 },
{ 62296, 10, -4 },
{ 25182, 10, -4 },
{ 19088, 10, -4 },
{ 1394, 10, -3 },
{ 81184, 10, -4 },
{ 75033, 10, -4 },
{ 9699, 10, -3 },
{ 90839, 10, -4 },
{ 114423, 10, -4 },
{ 110353, 10, -4 },
{ 102587, 10, -4 },
{ 107743, 10, -4 },
{ 116503, 10, -4 },
{ 116861, 10, -4 }
},
y {
{ -534, 10, -4 },
{ -11776, 10, -4 },
{ -15923, 10, -4 },
{ 14224, 10, -4 },
{ -2377, 10, -3 },
{ -6412, 10, -4 },
{ -15923, 10, -4 },
{ -21683, 10, -4 },
{ -409, 10, -3 },
{ -6412, 10, -4 },
{ -2377, 10, -3 },
{ 5456, 10, -4 },
{ -409, 10, -3 },
{ 7648, 10, -4 },
{ -21683, 10, -4 },
{ -11776, 10, -4 },
{ 295, 10, -4 },
{ 17194, 10, -4 },
{ 12032, 10, -4 },
{ 2487, 10, -4 },
{ 19386, 10, -4 },
{ 2377, 10, -3 },
{ 6871, 10, -4 },
{ -26988, 10, -4 },
{ -29542, 10, -4 },
{ -2788, 10, -3 },
{ -22562, 10, -4 },
{ -29644, 10, -4 },
{ 10015, 10, -4 },
{ 1829, 10, -4 },
{ -26306, 10, -4 },
{ -10464, 10, -4 },
{ -5624, 10, -4 },
{ 21753, 10, -4 },
{ -2073, 10, -4 },
{ 25304, 10, -4 },
{ 21922, 10, -4 },
{ 29688, 10, -4 },
{ 25618, 10, -4 },
{ 2669, 10, -4 },
{ 2312, 10, -4 },
{ 11072, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
7,
7,
9,
10,
11,
13,
14,
14,
15,
17,
18,
19,
19
},
aid2 {
6,
10,
6,
7,
10,
11,
12,
13,
15,
16,
17,
18,
16,
20,
21,
20,
21
}
}
}
}
}
},
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 { 445, 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 0
},
{
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 2
},
{
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 '00000371E07B20004000000000000000000000000001600000003C60
8000000000005801F400001E04000000000C0CE1DE0632C1B30C1408A4032462440483F8A0612A
3848D83C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000
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 "4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-
1-ylidenemethyl)-N,N-dimethyl-aniline"
},
{
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 "4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-
1-ylidenemethyl)-N,N-dimethylaniline"
},
{
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 "4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-
1-ylidenemethyl)-N,N-dimethylaniline"
},
{
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 "4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-
1-ylidenemethyl)-N,N-dimethylaniline"
},
{
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 "4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium-
1-ylidenemethyl)-N,N-dimethyl-aniline"
},
{
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 "[4-(3,4-dihydro-[1,4]oxazino[3,4-b][1,3]benzothiazol-5-ium
-1-ylidenemethyl)phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H19N2OS/c1-20(2)15-9-7-14(8-10-15)13-17-19-21(
11-12-22-17)16-5-3-4-6-18(16)23-19/h3-10,13H,11-12H2,1-2H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DYCMGTZELCBYBW-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 { 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 "323.12180941"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19N2OS+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "323.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C=C2C3=[N+](CCO2)C4=CC=CC=C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C=C2C3=[N+](CCO2)C4=CC=CC=C4S3"
},
{
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 { 446, 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 "323.12180941"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}