PC-Compounds ::= {
{
id {
id cid 56642843
},
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
},
element {
cl,
f,
n,
n,
n,
n,
n,
n,
n,
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,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
24,
25,
25,
25
},
aid2 {
44,
22,
10,
11,
14,
5,
17,
23,
38,
9,
23,
24,
8,
23,
24,
42,
43,
12,
15,
13,
16,
13,
17,
26,
18,
19,
27,
28,
29,
30,
31,
32,
33,
20,
34,
21,
35,
22,
36,
22,
37,
25,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 17,
rtop 12,
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,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 70708, 10, -4 },
{ 2721, 10, -3 },
{ 2721, 10, -3 },
{ 204, 10, -2 },
{ 14522, 10, -4 },
{ 1359, 10, -3 },
{ 28371, 10, -4 },
{ 29416, 10, -4 },
{ 3644, 10, -4 },
{ 1912, 10, -3 },
{ 35301, 10, -4 },
{ 2221, 10, -3 },
{ 3221, 10, -3 },
{ 2721, 10, -3 },
{ 961, 10, -3 },
{ 44811, 10, -4 },
{ 16333, 10, -4 },
{ 1855, 10, -3 },
{ 35871, 10, -4 },
{ 1855, 10, -3 },
{ 35871, 10, -4 },
{ 2721, 10, -3 },
{ 1859, 10, -3 },
{ 20281, 10, -4 },
{ 18202, 10, -4 },
{ 35855, 10, -4 },
{ 7694, 10, -4 },
{ 3713, 10, -4 },
{ 11526, 10, -4 },
{ 42895, 10, -4 },
{ 50708, 10, -4 },
{ 46727, 10, -4 },
{ 10167, 10, -4 },
{ 13181, 10, -4 },
{ 4124, 10, -3 },
{ 13181, 10, -4 },
{ 4124, 10, -3 },
{ 8356, 10, -4 },
{ 24266, 10, -4 },
{ 16913, 10, -4 },
{ 12137, 10, -4 },
{ 1122, 10, -4 },
{ 0, 10, 0 },
{ 80708, 10, -4 }
},
y {
{ 58389, 10, -4 },
{ 0, 10, 0 },
{ 4, 10, 0 },
{ 72614, 10, -4 },
{ 80704, 10, -4 },
{ 985, 10, -2 },
{ 91919, 10, -4 },
{ 101864, 10, -4 },
{ 99545, 10, -4 },
{ 45878, 10, -4 },
{ 45878, 10, -4 },
{ 55388, 10, -4 },
{ 55388, 10, -4 },
{ 3, 10, 0 },
{ 42788, 10, -4 },
{ 42788, 10, -4 },
{ 63479, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 8984, 10, -3 },
{ 105931, 10, -4 },
{ 115713, 10, -4 },
{ 60404, 10, -4 },
{ 48684, 10, -4 },
{ 40872, 10, -4 },
{ 36891, 10, -4 },
{ 36891, 10, -4 },
{ 40872, 10, -4 },
{ 48684, 10, -4 },
{ 6283, 10, -3 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 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,
6,
6,
7,
7,
8,
10,
11,
12,
14,
14,
18,
19,
20,
21
},
aid2 {
10,
11,
23,
24,
8,
23,
24,
12,
13,
13,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 44, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371E07B8100040000000000000000000000000162C000003000
0000000000000001F000001D00180000000C08C11F0C33D0976E1000A2033663640092802B2102
A01DB8203064988828E2C09991842008708802C8C8071000000E00000000000000000000000000
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 "N3-[(E)-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]methy
leneamino]-5-methyl-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 "2021.10.14"
},
value sval "N3-[(E)-[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]methyl
ideneamino]-5-methyl-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 "2021.10.14"
},
value sval "3-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyr
rol-3-yl]methylideneamino]-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 "2021.10.14"
},
value sval "3-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methy
lideneamino]-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 "2021.10.14"
},
value sval "N3-[(E)-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]methy
lideneamino]-5-methyl-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 "2021.10.14"
},
value sval "(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[1-(4-fluorophe
nyl)-2,5-dimethyl-pyrrol-3-yl]methyleneamino]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H18FN7.ClH/c1-10-8-13(9-19-21-16-22-20-12(3)24
(16)18)11(2)23(10)15-6-4-14(17)5-7-15;/h4-9H,18H2,1-3H3,(H,21,22);1H/b19-9+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FEAFYDLTYCMPOT-MYHMWQFYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "363.1374495"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H19ClFN7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "363.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C=NNC3=NN=C(N3N)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(N1C2=CC=C(C=C2)F)C)/C=N/NC3=NN=C(N3N)C.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 86, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "363.1374495"
}
},
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 2,
tautomers -1
}
}
}