PC-Compounds ::= {
{
id {
id cid 52683193
},
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
},
element {
s,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
16,
17,
6,
7,
8,
9,
16,
18,
6,
8,
23,
24,
25,
26,
9,
10,
27,
28,
11,
12,
13,
14,
29,
14,
30,
15,
31,
32,
16,
33,
18,
19,
20,
21,
34,
22,
35,
22,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 13,
ltop 10,
lbottom 31,
right 15,
rtop 33,
rbottom 16,
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
},
conformers {
{
x {
{ 51102, 10, -4 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 67196, 10, -4 },
{ 2, 10, 0 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 50846, 10, -4 },
{ 50846, 10, -4 },
{ 59906, 10, -4 },
{ 5073, 10, -3 },
{ 59906, 10, -4 },
{ 59332, 10, -4 },
{ 59216, 10, -4 },
{ 5404, 10, -3 },
{ 64039, 10, -4 },
{ 4894, 10, -3 },
{ 68939, 10, -4 },
{ 5384, 10, -3 },
{ 63839, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 50774, 10, -4 },
{ 65264, 10, -4 },
{ 45325, 10, -4 },
{ 65264, 10, -4 },
{ 64737, 10, -4 },
{ 4274, 10, -3 },
{ 75138, 10, -4 },
{ 50678, 10, -4 },
{ 66877, 10, -4 }
},
y {
{ 12745, 10, -4 },
{ -17207, 10, -4 },
{ -39677, 10, -4 },
{ 12932, 10, -4 },
{ -28442, 10, -4 },
{ -19433, 10, -4 },
{ -23442, 10, -4 },
{ -37452, 10, -4 },
{ -33442, 10, -4 },
{ -18096, 10, -4 },
{ -38789, 10, -4 },
{ -23234, 10, -4 },
{ -8096, 10, -4 },
{ -3365, 10, -3 },
{ -2997, 10, -4 },
{ 7003, 10, -4 },
{ 22242, 10, -4 },
{ 22358, 10, -4 },
{ 30844, 10, -4 },
{ 31075, 10, -4 },
{ 39562, 10, -4 },
{ 39677, 10, -4 },
{ -24577, 10, -4 },
{ -32308, 10, -4 },
{ -13233, 10, -4 },
{ -18053, 10, -4 },
{ -38832, 10, -4 },
{ -43652, 10, -4 },
{ -44988, 10, -4 },
{ -20114, 10, -4 },
{ -5059, 10, -4 },
{ -36771, 10, -4 },
{ -6034, 10, -4 },
{ 30772, 10, -4 },
{ 31147, 10, -4 },
{ 44895, 10, -4 },
{ 45082, 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,
9,
10,
11,
12,
17,
17,
18,
19,
20,
21
},
aid2 {
16,
17,
16,
18,
9,
10,
11,
12,
14,
14,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 403, 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 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 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 "2021.05.07"
},
value binary '00000371C07A30004000000000000000000000000001600000003060
0000048000005801F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A
3848983C36EC980D26A2E4B19B86382AE5C011EAE80790C0300E00000100000841000000020000
108200000000000000'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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3
-benzothiazole"
},
{
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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1
,3-benzothiazole"
},
{
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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6
-yl)ethenyl]-1,3-benzothiazole"
},
{
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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1
,3-benzothiazole"
},
{
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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1
,3-benzothiazole"
},
{
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 "2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3
-benzothiazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H15NO2S/c1-2-8-16-14(6-1)19-17(22-16)10-9-13-5
-3-7-15-18(13)21-12-4-11-20-15/h1-3,5-10H,4,11-12H2/b10-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ICLPDCZIOTXWPX-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "309.08234989"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15NO2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "309.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=CC=CC(=C2OC1)C=CC3=NC4=CC=CC=C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=CC=CC(=C2OC1)/C=C/C3=NC4=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 "2021.05.07"
},
value fval { 596, 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 "309.08234989"
}
},
count {
heavy-atom 22,
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
}
}
}