PC-Compounds ::= {
{
id {
id cid 52356350
},
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
},
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,
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,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
17,
18,
7,
8,
9,
10,
17,
19,
24,
7,
9,
25,
26,
27,
28,
10,
11,
29,
30,
12,
13,
14,
15,
31,
15,
32,
16,
33,
34,
17,
24,
19,
20,
21,
22,
35,
23,
36,
23,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
triple,
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 14,
ltop 11,
lbottom 33,
right 16,
rtop 17,
rbottom 24,
parity same,
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
},
conformers {
{
x {
{ 7708, 10, -3 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 69194, 10, -4 },
{ 59101, 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 },
{ 6805, 10, -3 },
{ 83836, 10, -4 },
{ 78936, 10, -4 },
{ 93835, 10, -4 },
{ 84036, 10, -4 },
{ 98935, 10, -4 },
{ 94035, 10, -4 },
{ 59216, 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 },
{ 96873, 10, -4 },
{ 80998, 10, -4 },
{ 105134, 10, -4 },
{ 97197, 10, -4 }
},
y {
{ 7597, 10, -4 },
{ -587, 10, -3 },
{ -2834, 10, -3 },
{ -6433, 10, -4 },
{ 2834, 10, -3 },
{ -17105, 10, -4 },
{ -8095, 10, -4 },
{ -12105, 10, -4 },
{ -26114, 10, -4 },
{ -22105, 10, -4 },
{ -6758, 10, -4 },
{ -27451, 10, -4 },
{ -11897, 10, -4 },
{ 3241, 10, -4 },
{ -22313, 10, -4 },
{ 8341, 10, -4 },
{ 3441, 10, -4 },
{ 305, 10, -4 },
{ -8413, 10, -4 },
{ 42, 10, -3 },
{ -17015, 10, -4 },
{ -8181, 10, -4 },
{ -16899, 10, -4 },
{ 1834, 10, -3 },
{ -13239, 10, -4 },
{ -2097, 10, -3 },
{ -1895, 10, -4 },
{ -6715, 10, -4 },
{ -27494, 10, -4 },
{ -32314, 10, -4 },
{ -33651, 10, -4 },
{ -8776, 10, -4 },
{ 6279, 10, -4 },
{ -25434, 10, -4 },
{ 5825, 10, -4 },
{ -22419, 10, -4 },
{ -811, 10, -3 },
{ -22232, 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,
8,
8,
10,
11,
12,
13,
18,
18,
19,
20,
21,
22
},
aid2 {
17,
18,
17,
19,
10,
11,
12,
13,
15,
15,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 529, 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 5
},
{
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 '00000371C07B30004000000000000000000000000001600000003060
0000048000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A
3848983C36EC980DA6A2E4B19B86382AE5C011EAE80790C0300E00000100000841000000020000
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)prop-2-enenitrile"
},
{
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)-2-propenenitrile"
},
{
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H<
/I>-1,5-benzodioxepin-6-yl)prop-2-enenitrile"
},
{
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)prop-2-enenitrile"
},
{
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)prop-2-enenitrile"
},
{
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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)acrylonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H14N2O2S/c20-12-14(19-21-15-6-1-2-8-17(15)24-1
9)11-13-5-3-7-16-18(13)23-10-4-9-22-16/h1-3,5-8,11H,4,9-10H2/b14-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SMFZWHFOLCWLHF-KAMYIIQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "334.07759887"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H14N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
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=C(C#N)C3=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(/C#N)\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 { 834, 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 "334.07759887"
}
},
count {
heavy-atom 24,
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
}
}
}