PC-Compounds ::= {
{
id {
id cid 56642920
},
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,
40,
41,
42,
43,
44,
45,
46,
47
},
element {
br,
br,
s,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
12,
47,
14,
21,
11,
6,
10,
15,
11,
13,
21,
39,
40,
9,
21,
25,
12,
14,
12,
16,
17,
29,
30,
31,
32,
33,
18,
34,
19,
35,
20,
36,
20,
37,
38,
23,
24,
25,
26,
41,
27,
42,
43,
28,
44,
28,
45,
46
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 9,
right 21,
rtop 3,
rbottom 7,
parity same,
type planar
},
planar {
left 9,
ltop -1,
lbottom 8,
right 25,
rtop 22,
rbottom 43,
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,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 79176, 10, -4 },
{ 0, 10, 0 },
{ 61488, 10, -4 },
{ 85899, 10, -4 },
{ 60208, 10, -4 },
{ 68298, 10, -4 },
{ 45665, 10, -4 },
{ 59677, 10, -4 },
{ 538, 10, -2 },
{ 63298, 10, -4 },
{ 76389, 10, -4 },
{ 73298, 10, -4 },
{ 68298, 10, -4 },
{ 57421, 10, -4 },
{ 50698, 10, -4 },
{ 76959, 10, -4 },
{ 59638, 10, -4 },
{ 76959, 10, -4 },
{ 59638, 10, -4 },
{ 68298, 10, -4 },
{ 5561, 10, -3 },
{ 51989, 10, -4 },
{ 42044, 10, -4 },
{ 56056, 10, -4 },
{ 57867, 10, -4 },
{ 36166, 10, -4 },
{ 50179, 10, -4 },
{ 40233, 10, -4 },
{ 5228, 10, -3 },
{ 53114, 10, -4 },
{ 48782, 10, -4 },
{ 44801, 10, -4 },
{ 52614, 10, -4 },
{ 82328, 10, -4 },
{ 54269, 10, -4 },
{ 82328, 10, -4 },
{ 54269, 10, -4 },
{ 68298, 10, -4 },
{ 42021, 10, -4 },
{ 43143, 10, -4 },
{ 39522, 10, -4 },
{ 62222, 10, -4 },
{ 64033, 10, -4 },
{ 3, 10, 0 },
{ 527, 10, -2 },
{ 36589, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 59679, 10, -4 },
{ 64622, 10, -4 },
{ 68814, 10, -4 },
{ 38988, 10, -4 },
{ 42078, 10, -4 },
{ 362, 10, -2 },
{ 75859, 10, -4 },
{ 8604, 10, -3 },
{ 9413, 10, -3 },
{ 51588, 10, -4 },
{ 42078, 10, -4 },
{ 51588, 10, -4 },
{ 262, 10, -2 },
{ 59679, 10, -4 },
{ 38988, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 76904, 10, -4 },
{ 111355, 10, -4 },
{ 11031, 10, -3 },
{ 120491, 10, -4 },
{ 103265, 10, -4 },
{ 1184, 10, -2 },
{ 128581, 10, -4 },
{ 127536, 10, -4 },
{ 63146, 10, -4 },
{ 55219, 10, -4 },
{ 44884, 10, -4 },
{ 37072, 10, -4 },
{ 33091, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 80875, 10, -4 },
{ 70195, 10, -4 },
{ 104646, 10, -4 },
{ 121139, 10, -4 },
{ 103913, 10, -4 },
{ 117752, 10, -4 },
{ 134245, 10, -4 },
{ 132552, 10, -4 },
{ 64622, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
10,
11,
13,
13,
16,
17,
18,
19,
22,
22,
23,
24,
26,
27
},
aid2 {
6,
10,
11,
12,
12,
16,
17,
18,
19,
20,
20,
23,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 624, 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 2
},
{
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 6
},
{
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 '00000371E07BA0004018000000000000000000000001000000003060
00000000000000014000001E04580000018C08C5D804B3C082400008A802357370008204006102
101A88002864D82820A2C09191842008608400C8C9471080000E00000000000000000000000000
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 "3-[(E)-benzylideneamino]-2-[(4-bromo-2-methyl-5-oxo-1-phen
yl-pyrazol-3-yl)methyl]isothiourea;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 "N'-[(E)-(phenylmethylene)amino]carbamimidothioic acid
(4-bromo-2-methyl-5-oxo-1-phenyl-3-pyrazolyl)methyl ester;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 "(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methyl
N'-[(E)-benzylideneamino]carbamimidothioate;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 "(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methyl N
'-[(E)-benzylideneamino]carbamimidothioate;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 "(4-bromanyl-2-methyl-5-oxidanylidene-1-phenyl-pyrazol-3-yl
)methyl N'-[(E)-(phenylmethylidene)amino]carbamimidothioate;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 "3-[(E)-benzalamino]-2-[(4-bromo-5-keto-2-methyl-1-phenyl-3
-pyrazolin-3-yl)methyl]isothiourea;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/C19H18BrN5OS.BrH/c1-24-16(17(20)18(26)25(24)15-10
-6-3-7-11-15)13-27-19(21)23-22-12-14-8-4-2-5-9-14;/h2-12H,13H2,1H3,(H2,21,23);
1H/b22-12+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UECNSHYCBRMNOS-RSRKELGKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.96566"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19Br2N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CSC(=NN=CC3=CC=CC=C3)N.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CS/C(=N/N=C/C3=CC=CC=C3)/N.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 { 996, 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 "522.96771"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}