PC-Compounds ::= {
{
id {
id cid 53623970
},
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 {
br,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
14,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
14,
18,
19,
8,
10,
9,
11,
18,
20,
25,
8,
9,
26,
27,
28,
29,
30,
31,
11,
13,
14,
13,
15,
16,
32,
15,
33,
17,
34,
18,
25,
20,
21,
22,
23,
35,
24,
36,
24,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 16,
ltop 12,
lbottom 34,
right 17,
rtop 18,
rbottom 25,
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 {
{ 5073, 10, -3 },
{ 85335, 10, -4 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 69241, 10, -4 },
{ 94509, 10, -4 },
{ 2, 10, 0 },
{ 24339, 10, -4 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 41906, 10, -4 },
{ 59906, 10, -4 },
{ 50846, 10, -4 },
{ 50846, 10, -4 },
{ 59906, 10, -4 },
{ 68547, 10, -4 },
{ 77227, 10, -4 },
{ 77265, 10, -4 },
{ 82324, 10, -4 },
{ 72324, 10, -4 },
{ 87358, 10, -4 },
{ 67358, 10, -4 },
{ 82391, 10, -4 },
{ 72391, 10, -4 },
{ 85868, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 50774, 10, -4 },
{ 65264, 10, -4 },
{ 68524, 10, -4 },
{ 93558, 10, -4 },
{ 61158, 10, -4 },
{ 85512, 10, -4 },
{ 69312, 10, -4 }
},
y {
{ 9885, 10, -4 },
{ 69, 10, -4 },
{ -21696, 10, -4 },
{ 774, 10, -4 },
{ 131, 10, -4 },
{ -25802, 10, -4 },
{ -10461, 10, -4 },
{ -1947, 10, -3 },
{ -1451, 10, -4 },
{ -15461, 10, -4 },
{ -5461, 10, -4 },
{ -15669, 10, -4 },
{ -20807, 10, -4 },
{ -114, 10, -4 },
{ -5253, 10, -4 },
{ -20702, 10, -4 },
{ -15736, 10, -4 },
{ -5736, 10, -4 },
{ 9543, 10, -4 },
{ 9582, 10, -4 },
{ 18184, 10, -4 },
{ 18261, 10, -4 },
{ 26864, 10, -4 },
{ 26902, 10, -4 },
{ -20769, 10, -4 },
{ -6595, 10, -4 },
{ -14326, 10, -4 },
{ -2085, 10, -3 },
{ -2567, 10, -3 },
{ 4749, 10, -4 },
{ -71, 10, -4 },
{ -27007, 10, -4 },
{ -2132, 10, -4 },
{ -26902, 10, -4 },
{ 1816, 10, -3 },
{ 18285, 10, -4 },
{ 32221, 10, -4 },
{ 32283, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
10,
10,
11,
12,
12,
14,
19,
19,
20,
21,
22,
23
},
aid2 {
18,
19,
18,
20,
11,
13,
14,
13,
15,
15,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 563, 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 '00000371C07B30004010000000000000000000000001600000003060
0000048000005801F400001E0440000001AC0CA1DE0230C7B2081408B40724624400A3F8A0612A
3C48983C36ECB80DA6A2E4B19B86382AE5C011EAEA1790C0100E20000110800045004000022100
008A00000000000000'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-(6-bromo-3,4-dihydro-2H-1,
5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,
5-benzodioxepin-8-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-(6-bromo-3,4-dihydr
o-2H-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,
5-benzodioxepin-8-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-(6-bromanyl-3,4-dihydro-2H
-1,5-benzodioxepin-8-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-(6-bromo-3,4-dihydro-2H-1,
5-benzodioxepin-8-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/C19H13BrN2O2S/c20-14-9-12(10-16-18(14)24-7-3-6-23
-16)8-13(11-21)19-22-15-4-1-2-5-17(15)25-19/h1-2,4-5,8-10H,3,6-7H2/b13-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PUAFUNGIQOFQFB-JYRVWZFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.98811"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H13BrN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(C(=CC(=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)Br)OC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(C(=CC(=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3)Br)OC1"
},
{
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 "411.98811"
}
},
count {
heavy-atom 25,
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
}
}
}