PC-Compounds ::= {
{
id {
id cid 44784012
},
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
},
element {
cl,
f,
n,
n,
n,
n,
n,
n,
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,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19
},
aid2 {
33,
15,
7,
9,
11,
6,
9,
8,
11,
25,
11,
26,
27,
14,
10,
12,
20,
21,
22,
23,
24,
14,
15,
16,
28,
17,
18,
29,
19,
30,
19,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 5,
right 14,
rtop 13,
rbottom 28,
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
},
conformers {
{
x {
{ 85646, 10, -4 },
{ 0, 10, 0 },
{ 35686, 10, -4 },
{ 50468, 10, -4 },
{ 25981, 10, -4 },
{ 43776, 10, -4 },
{ 28255, 10, -4 },
{ 25981, 10, -4 },
{ 45468, 10, -4 },
{ 49535, 10, -4 },
{ 34641, 10, -4 },
{ 5948, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 49968, 10, -4 },
{ 43519, 10, -4 },
{ 60128, 10, -4 },
{ 65646, 10, -4 },
{ 58832, 10, -4 },
{ 20611, 10, -4 },
{ 29544, 10, -4 },
{ 22358, 10, -4 },
{ 11951, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 95646, 10, -4 }
},
y {
{ 39786, 10, -4 },
{ 262, 10, -2 },
{ 66145, 10, -4 },
{ 59564, 10, -4 },
{ 512, 10, -2 },
{ 52133, 10, -4 },
{ 72836, 10, -4 },
{ 412, 10, -2 },
{ 68224, 10, -4 },
{ 7736, 10, -3 },
{ 562, 10, -2 },
{ 78405, 10, -4 },
{ 262, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 83545, 10, -4 },
{ 7886, 10, -3 },
{ 72239, 10, -4 },
{ 79053, 10, -4 },
{ 84571, 10, -4 },
{ 543, 10, -2 },
{ 78901, 10, -4 },
{ 70921, 10, -4 },
{ 393, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 39786, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
13,
13,
15,
16,
17,
18
},
aid2 {
9,
11,
6,
9,
11,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 287, 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 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 '00000371C07381000400000000000000000000000001600000003000
0000000000000001C000001D00180000000C00C11B0C3310866A1000A2023263240012800B2000
A01DA8003000988828A28019108420003088020888070080000E00000000000000000000000000
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-ethyl-N3-[(E)-(2-fluorophenyl)methyleneamino]-1,2,4-tria
zole-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 "5-ethyl-N3-[(E)-(2-fluorophenyl)methylideneamino]-1,2,4-tr
iazole-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 "5-ethyl-3-N-[(E)-(2-fluorophenyl)methylidene
amino]-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 "5-ethyl-3-N-[(E)-(2-fluorophenyl)methylideneamino]-1,2,4-t
riazole-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 "5-ethyl-N3-[(E)-(2-fluorophenyl)methylideneamino]-1,2,4-tr
iazole-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-ethyl-1,2,4-triazol-3-yl)-[(E)-(2-fluorobenzyli
dene)amino]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/C11H13FN6.ClH/c1-2-10-15-17-11(18(10)13)16-14-7-8
-5-3-4-6-9(8)12;/h3-7H,2,13H2,1H3,(H,16,17);1H/b14-7+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZWPXNMRDLGPTCX-FJUODKGNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.0952503"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H14ClFN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.72"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NN=C(N1N)NN=CC2=CC=CC=C2F.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NN=C(N1N)N/N=C/C2=CC=CC=C2F.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 { 811, 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 "284.0952503"
}
},
count {
heavy-atom 19,
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
}
}
}