PC-Compounds ::= {
{
id {
id cid 56642969
},
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 {
br,
cl,
o,
n,
n,
n,
n,
n,
n,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
18,
19,
19,
20,
20,
21,
23,
23,
23
},
aid2 {
22,
37,
10,
12,
9,
17,
18,
8,
17,
31,
7,
17,
18,
21,
35,
36,
11,
13,
15,
16,
14,
21,
14,
24,
25,
19,
26,
20,
27,
23,
22,
28,
22,
29,
30,
32,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 5,
right 21,
rtop 12,
rbottom 30,
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
},
conformers {
{
x {
{ 5721, 10, -3 },
{ 0, 10, 0 },
{ 4912, 10, -3 },
{ 4359, 10, -3 },
{ 44522, 10, -4 },
{ 58371, 10, -4 },
{ 59416, 10, -4 },
{ 504, 10, -2 },
{ 33644, 10, -4 },
{ 5721, 10, -3 },
{ 5721, 10, -3 },
{ 5221, 10, -3 },
{ 65301, 10, -4 },
{ 6221, 10, -3 },
{ 4855, 10, -3 },
{ 65871, 10, -4 },
{ 4859, 10, -3 },
{ 50281, 10, -4 },
{ 4855, 10, -3 },
{ 65871, 10, -4 },
{ 46333, 10, -4 },
{ 5721, 10, -3 },
{ 48202, 10, -4 },
{ 71197, 10, -4 },
{ 65855, 10, -4 },
{ 43181, 10, -4 },
{ 7124, 10, -3 },
{ 43181, 10, -4 },
{ 7124, 10, -3 },
{ 40167, 10, -4 },
{ 38356, 10, -4 },
{ 54266, 10, -4 },
{ 46913, 10, -4 },
{ 42137, 10, -4 },
{ 31122, 10, -4 },
{ 3, 10, 0 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 58389, 10, -4 },
{ 45878, 10, -4 },
{ 985, 10, -2 },
{ 80704, 10, -4 },
{ 91919, 10, -4 },
{ 101864, 10, -4 },
{ 72614, 10, -4 },
{ 99545, 10, -4 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 55388, 10, -4 },
{ 45878, 10, -4 },
{ 55388, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 8984, 10, -3 },
{ 105931, 10, -4 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 63479, 10, -4 },
{ 1, 10, 0 },
{ 115713, 10, -4 },
{ 43962, 10, -4 },
{ 60404, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 6283, 10, -3 },
{ 80056, 10, -4 },
{ 117002, 10, -4 },
{ 121777, 10, -4 },
{ 114424, 10, -4 },
{ 105209, 10, -4 },
{ 94529, 10, -4 },
{ 58389, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
7,
10,
11,
11,
12,
13,
15,
16,
19,
20
},
aid2 {
10,
12,
17,
18,
7,
17,
18,
13,
15,
16,
14,
14,
19,
20,
22,
22
}
}
}
}
}
},
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 { 39, 10, 1 }
},
{
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 6
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371C073A0000410000000000000000000000001624000003000
0000000000000001F000001E0058000001AC04C19B043314866A1440AA02B273240412880B2420
A41DA8013608F88C2EB2843D1A823920B4C81308AB9788C8F08E02000000000000000400000000
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 "N3-[(E)-[5-(4-bromophenyl)-2-furyl]methyleneamino]-5-methy
l-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "N3-[(E)-[5-(4-bromophenyl)-2-furanyl]methylideneamino]-5-m
ethyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "3-N-[(E)-[5-(4-bromophenyl)furan-2-yl]methyl
ideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "3-N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-
methyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "N3-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-m
ethyl-1,2,4-triazole-3,4-diamine;hydrochloride"
},
{
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 "(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[5-(4-bromophen
yl)-2-furyl]methyleneamino]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H13BrN6O.ClH/c1-9-18-20-14(21(9)16)19-17-8-12-
6-7-13(22-12)10-2-4-11(15)5-3-10;/h2-8H,16H2,1H3,(H,19,20);1H/b17-8+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFLQWYGJTCGCGB-XIDBHWPPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.01010"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H14BrClN6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.66"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN=C(N1N)NN=CC2=CC=C(O2)C3=CC=C(C=C3)Br.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN=C(N1N)N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)Br.Cl"
},
{
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 { 943, 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 "396.01010"
}
},
count {
heavy-atom 23,
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
}
}
}