PC-Compounds ::= {
{
id {
id cid 53316413
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
29,
29,
29
},
aid2 {
27,
27,
27,
25,
29,
28,
7,
10,
13,
11,
30,
10,
18,
10,
11,
12,
15,
14,
16,
17,
19,
21,
22,
31,
32,
33,
18,
34,
20,
35,
36,
23,
37,
24,
27,
25,
38,
26,
39,
24,
40,
41,
28,
28,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 9,
lbottom 16,
right 14,
rtop 22,
rbottom 21,
parity opposite,
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
},
conformers {
{
x {
{ 49517, 10, -4 },
{ 50281, 10, -4 },
{ 64403, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 63638, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80102, 10, -4 },
{ 73423, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 5696, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 76139, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 31951, 10, -4 },
{ 54465, 10, -4 },
{ 31951, 10, -4 },
{ 81136, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 75349, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -35572, 10, -4 },
{ -49693, 10, -4 },
{ -48929, 10, -4 },
{ 39693, 10, -4 },
{ 49693, 10, -4 },
{ -8354, 10, -4 },
{ -307, 10, -4 },
{ -10307, 10, -4 },
{ 4693, 10, -4 },
{ -5307, 10, -4 },
{ 7741, 10, -4 },
{ 9693, 10, -4 },
{ -17859, 10, -4 },
{ 19693, 10, -4 },
{ 17246, 10, -4 },
{ 4693, 10, -4 },
{ -25302, 10, -4 },
{ -5307, 10, -4 },
{ -19921, 10, -4 },
{ -34807, 10, -4 },
{ 24693, 10, -4 },
{ 24693, 10, -4 },
{ -29426, 10, -4 },
{ -3687, 10, -3 },
{ 34693, 10, -4 },
{ 34693, 10, -4 },
{ -4225, 10, -3 },
{ 39693, 10, -4 },
{ 34693, 10, -4 },
{ -307, 10, -4 },
{ 1532, 10, -3 },
{ 23139, 10, -4 },
{ 19172, 10, -4 },
{ 7793, 10, -4 },
{ -24024, 10, -4 },
{ -8407, 10, -4 },
{ -15307, 10, -4 },
{ 21593, 10, -4 },
{ 21593, 10, -4 },
{ -30705, 10, -4 },
{ -42763, 10, -4 },
{ 37793, 10, -4 },
{ 40063, 10, -4 },
{ 31593, 10, -4 },
{ 29324, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
12,
13,
13,
16,
17,
19,
20,
23
},
aid2 {
10,
18,
10,
12,
16,
17,
19,
18,
20,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 922, 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 7
},
{
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 1
},
{
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 2
},
{
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 '00000371E07B31800000000000000000000000000001000000003040
80000000000040010000001F00180000000C0CC1981633C082620400A802A6766402820C012122
0019A8006064D8082022C0999584200860D000C8C9871080000E00000040000000000000008000
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one"
},
{
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]-1-cyclohexa-2,5-dienone"
},
{
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)ph
enyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one"
},
{
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one"
},
{
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one"
},
{
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 "(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H16F3N3O2/c1-12-19-16(13-6-7-17(28)18(10-13)29
-2)8-9-25-20(19)27(26-12)15-5-3-4-14(11-15)21(22,23)24/h3-11,26H,1-2H3/b16-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HTIQSBIGQIACFX-DTQAZKPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "399.11946125"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H16F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC=CC(=C4)C(F)(
F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC=CC(=C4)C
(F)(F)F"
},
{
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 { 539, 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 "399.11946125"
}
},
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
}
}
}