PC-Compounds ::= {
{
id {
id cid 56642830
},
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
},
element {
br,
s,
f,
o,
n,
n,
n,
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,
2,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
24
},
aid2 {
39,
15,
17,
23,
12,
24,
6,
9,
29,
17,
17,
20,
9,
10,
11,
15,
13,
25,
14,
26,
13,
14,
27,
28,
30,
18,
19,
20,
21,
31,
22,
32,
33,
23,
34,
23,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 17,
right 20,
rtop 16,
rbottom 33,
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,
39
},
conformers {
{
x {
{ 49646, 10, -4 },
{ 57331, 10, -4 },
{ 109292, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 83312, 10, -4 },
{ 65991, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 5369, 10, -4 },
{ 4538, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 57331, 10, -4 },
{ 43301, 10, -4 },
{ 91972, 10, -4 },
{ 77942, 10, -4 },
{ 69282, 10, -4 },
{ 106002, 10, -4 },
{ 91972, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 59646, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 662, 10, -2 },
{ 962, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 462, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 612, 10, -2 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 762, 10, -2 },
{ 912, 10, -2 },
{ 762, 10, -2 },
{ 812, 10, -2 },
{ 962, 10, -2 },
{ 912, 10, -2 },
{ 362, 10, -2 },
{ 331, 10, -2 },
{ 574, 10, -2 },
{ 25, 10, -1 },
{ 493, 10, -2 },
{ 4, 10, 0 },
{ 643, 10, -2 },
{ 7, 10, 0 },
{ 943, 10, -2 },
{ 793, 10, -2 },
{ 781, 10, -2 },
{ 1024, 10, -2 },
{ 41569, 10, -4 },
{ 393, 10, -2 },
{ 30831, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
12,
12,
16,
16,
18,
19,
21,
22
},
aid2 {
10,
11,
13,
14,
13,
14,
18,
19,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
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 { 478, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 4
},
{
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 '00000371C07B21004010000000000000000000000000000000003060
80000000000000014000001F04180000000C0CC5D80EB30682620408A002346364009208006022
00188800260C980C26A284B11B80302064C01108A80790D0000E20000000000000004000000000
000000000000000000'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 "(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thi
adiazin-2-yl]methanimine;hydrobromide"
},
{
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 "(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thi
adiazin-2-yl]methanimine;hydrobromide"
},
{
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 "(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl
)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide"
},
{
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 "(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thi
adiazin-2-yl]methanimine;hydrobromide"
},
{
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 "(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thi
adiazin-2-yl]methanimine;hydrobromide"
},
{
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 "(E)-(4-fluorobenzylidene)-[5-(4-methoxyphenyl)-4H-1,3,4-th
iadiazin-2-yl]amine;hydrobromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H14FN3OS.BrH/c1-22-15-8-4-13(5-9-15)16-11-23-1
7(21-20-16)19-10-12-2-6-14(18)7-3-12;/h2-11,20H,1H3;1H/b19-10+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DFBVSQDCDICOOO-ZIOFAICLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.01032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H15BrFN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=NN2)N=CC3=CC=C(C=C3)F.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=NN2)/N=C/C3=CC=C(C=C3)F.Br"
},
{
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 { 713, 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 "407.01032"
}
},
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 2,
tautomers -1
}
}
}