PC-Compounds ::= {
{
id {
id cid 6860057
},
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,
48,
49
},
element {
f,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29
},
aid2 {
23,
18,
21,
8,
9,
11,
5,
17,
28,
29,
7,
28,
29,
10,
13,
12,
14,
12,
17,
15,
16,
30,
31,
32,
33,
34,
35,
36,
19,
37,
20,
38,
39,
19,
20,
40,
41,
22,
42,
43,
23,
24,
25,
26,
44,
27,
45,
27,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 17,
rtop 10,
rbottom 39,
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,
48,
49
},
conformers {
{
x {
{ 37118, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 38968, 10, -4 },
{ 3309, 10, -3 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 37688, 10, -4 },
{ 53869, 10, -4 },
{ 40778, 10, -4 },
{ 45778, 10, -4 },
{ 50778, 10, -4 },
{ 28178, 10, -4 },
{ 63379, 10, -4 },
{ 37118, 10, -4 },
{ 54439, 10, -4 },
{ 34901, 10, -4 },
{ 45778, 10, -4 },
{ 37118, 10, -4 },
{ 54439, 10, -4 },
{ 54439, 10, -4 },
{ 54439, 10, -4 },
{ 45778, 10, -4 },
{ 63099, 10, -4 },
{ 45778, 10, -4 },
{ 63099, 10, -4 },
{ 54439, 10, -4 },
{ 3618, 10, -3 },
{ 2309, 10, -3 },
{ 54423, 10, -4 },
{ 26262, 10, -4 },
{ 22281, 10, -4 },
{ 30094, 10, -4 },
{ 61463, 10, -4 },
{ 69276, 10, -4 },
{ 65295, 10, -4 },
{ 31749, 10, -4 },
{ 59808, 10, -4 },
{ 28735, 10, -4 },
{ 31749, 10, -4 },
{ 59808, 10, -4 },
{ 60545, 10, -4 },
{ 56559, 10, -4 },
{ 68468, 10, -4 },
{ 40409, 10, -4 },
{ 68468, 10, -4 },
{ 54439, 10, -4 },
{ 42077, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ -45546, 10, -4 },
{ -30546, 10, -4 },
{ 9454, 10, -4 },
{ 42068, 10, -4 },
{ 50158, 10, -4 },
{ 65546, 10, -4 },
{ 59668, 10, -4 },
{ 15332, 10, -4 },
{ 15332, 10, -4 },
{ 24842, 10, -4 },
{ -546, 10, -4 },
{ 24842, 10, -4 },
{ 12241, 10, -4 },
{ 12241, 10, -4 },
{ -5546, 10, -4 },
{ -5546, 10, -4 },
{ 32932, 10, -4 },
{ -20546, 10, -4 },
{ -15546, 10, -4 },
{ -15546, 10, -4 },
{ -35546, 10, -4 },
{ -45546, 10, -4 },
{ -50546, 10, -4 },
{ -50546, 10, -4 },
{ -60546, 10, -4 },
{ -60546, 10, -4 },
{ -65546, 10, -4 },
{ 59668, 10, -4 },
{ 50158, 10, -4 },
{ 29858, 10, -4 },
{ 18138, 10, -4 },
{ 10326, 10, -4 },
{ 6345, 10, -4 },
{ 6345, 10, -4 },
{ 10326, 10, -4 },
{ 18138, 10, -4 },
{ -2446, 10, -4 },
{ -2446, 10, -4 },
{ 32284, 10, -4 },
{ -18646, 10, -4 },
{ -18646, 10, -4 },
{ -36623, 10, -4 },
{ -2972, 10, -3 },
{ -47446, 10, -4 },
{ -63646, 10, -4 },
{ -63646, 10, -4 },
{ -71746, 10, -4 },
{ 61584, 10, -4 },
{ 45142, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
15,
16,
18,
18,
22,
22,
23,
24,
25,
26
},
aid2 {
8,
9,
28,
29,
7,
28,
29,
10,
12,
12,
15,
16,
19,
20,
19,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 535, 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 0
},
{
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 '00000371E07BA100000000000000000000000000000162C000003060
0000000000000001F400001F00080000000C0CE19E0E37D6970C1400A2033463640092882B31A2
A00DD8203E6C988C2EE2C4B19B863828E4C811C8E807B0C0200E00400000000000000080000000
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 "(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethyl-
pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethyl-
3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-di
methylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylp
yrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-1-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethyl-
pyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-[1-[4-(2-fluorobenzyl)oxyphenyl]-2,5-dimethyl-pyrrol-3
-yl]methylene-(1,2,4-triazol-4-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20FN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17
(2)28(16)20-7-9-21(10-8-20)29-13-18-5-3-4-6-22(18)23/h3-12,14-15H,13H2,1-2H3/b
26-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NTVWKXIFLUEAAW-RPPGKUMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.16518844"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20FN5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(N1C2=CC=C(C=C2)OCC3=CC=CC=C3F)C)C=NN4C=NN=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(N1C2=CC=C(C=C2)OCC3=CC=CC=C3F)C)/C=N/N4C=NN=C4"
},
{
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 { 572, 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 "389.16518844"
}
},
count {
heavy-atom 29,
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 1,
tautomers -1
}
}
}