PC-Compounds ::= {
{
id {
id cid 360474
},
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
},
element {
br,
s,
s,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16
},
aid2 {
28,
3,
9,
13,
10,
16,
9,
11,
12,
8,
13,
9,
13,
10,
17,
18,
14,
19,
20,
21,
22,
23,
24,
15,
25,
16,
26,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 3813, 10, -3 },
{ 6162, 10, -3 },
{ 5162, 10, -3 },
{ 13987, 10, -4 },
{ 7422, 10, -3 },
{ 39019, 10, -4 },
{ 5662, 10, -3 },
{ 31588, 10, -4 },
{ 6471, 10, -3 },
{ 22077, 10, -4 },
{ 81652, 10, -4 },
{ 763, 10, -2 },
{ 4853, 10, -3 },
{ 18987, 10, -4 },
{ 8987, 10, -4 },
{ 5897, 10, -4 },
{ 28677, 10, -4 },
{ 36473, 10, -4 },
{ 77503, 10, -4 },
{ 86259, 10, -4 },
{ 858, 10, -2 },
{ 82364, 10, -4 },
{ 77588, 10, -4 },
{ 70235, 10, -4 },
{ 22631, 10, -4 },
{ 5342, 10, -4 },
{ 0, 10, 0 },
{ 4813, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 28122, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 40388, 10, -4 },
{ 30909, 10, -4 },
{ 34511, 10, -4 },
{ 34, 10, -1 },
{ 30909, 10, -4 },
{ 47382, 10, -4 },
{ 34511, 10, -4 },
{ 4351, 10, -3 },
{ 4351, 10, -3 },
{ 34, 10, -1 },
{ 25435, 10, -4 },
{ 27092, 10, -4 },
{ 26302, 10, -4 },
{ 26761, 10, -4 },
{ 35517, 10, -4 },
{ 46093, 10, -4 },
{ 53447, 10, -4 },
{ 48671, 10, -4 },
{ 48526, 10, -4 },
{ 48526, 10, -4 },
{ 32084, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
4,
7,
7,
10,
14,
15
},
aid2 {
3,
9,
13,
10,
16,
9,
13,
14,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 291, 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 1
},
{
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 3
},
{
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 '00000371C07320006010000000000000000000000001220000000000
00000000000000018000001E04000000000804E19006330483000440A800A852A4008218012420
000988018E0CC80E263284B51B831920E4C01108A9869811000000000000000000000000000000
000000000000000000'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 "5-(2-furylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amin
e;hydrobromide"
},
{
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 "5-(2-furanylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-am
ine;hydrobromide"
},
{
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 "5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4
-dithiazol-3-amine;hydrobromide"
},
{
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 "5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-a
mine;hydrobromide"
},
{
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 "5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-a
mine;hydrobromide"
},
{
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 "[5-(2-furfurylimino)-1,2,4-dithiazol-3-yl]-dimethyl-amine;
hydrobromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H11N3OS2.BrH/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-
5-13-7;/h3-5H,6H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VVZWMEHUXGPOIY-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.96052"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H12BrN3OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 917, 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 "320.96052"
}
},
count {
heavy-atom 16,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}