PC-Compounds ::= {
{
id {
id cid 53316311
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
26,
26,
26
},
aid2 {
25,
20,
26,
24,
5,
8,
11,
9,
27,
8,
15,
8,
9,
10,
13,
12,
14,
17,
18,
16,
19,
28,
29,
30,
15,
31,
32,
20,
33,
22,
35,
23,
36,
21,
34,
24,
24,
37,
25,
38,
25,
39,
40,
41,
42
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 7,
lbottom 14,
right 12,
rtop 19,
rbottom 16,
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
},
conformers {
{
x {
{ 7653, 10, -3 },
{ 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 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80102, 10, -4 },
{ 63638, 10, -4 },
{ 45981, 10, -4 },
{ 73423, 10, -4 },
{ 2, 10, 0 },
{ 76139, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 81136, 10, -4 },
{ 54465, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 59497, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -48034, 10, -4 },
{ 38034, 10, -4 },
{ 48034, 10, -4 },
{ -10013, 10, -4 },
{ -1966, 10, -4 },
{ -11966, 10, -4 },
{ 3034, 10, -4 },
{ -6966, 10, -4 },
{ 6081, 10, -4 },
{ 8034, 10, -4 },
{ -19518, 10, -4 },
{ 18034, 10, -4 },
{ 15587, 10, -4 },
{ 3034, 10, -4 },
{ -6966, 10, -4 },
{ 23034, 10, -4 },
{ -21581, 10, -4 },
{ -26962, 10, -4 },
{ 23034, 10, -4 },
{ 33034, 10, -4 },
{ 33034, 10, -4 },
{ -31086, 10, -4 },
{ -36467, 10, -4 },
{ 38034, 10, -4 },
{ -38529, 10, -4 },
{ 33034, 10, -4 },
{ -1966, 10, -4 },
{ 1366, 10, -3 },
{ 2148, 10, -3 },
{ 17513, 10, -4 },
{ 6134, 10, -4 },
{ -10066, 10, -4 },
{ 19934, 10, -4 },
{ 19934, 10, -4 },
{ -16966, 10, -4 },
{ -25683, 10, -4 },
{ 36134, 10, -4 },
{ -32364, 10, -4 },
{ -41081, 10, -4 },
{ 38403, 10, -4 },
{ 29934, 10, -4 },
{ 27665, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
10,
11,
11,
14,
17,
18,
22,
23
},
aid2 {
8,
15,
8,
10,
14,
17,
18,
15,
22,
23,
25,
25
}
}
}
}
}
},
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 { 824, 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 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 '00000371E07B31000000000000000000000000000001000000003040
80000000000040010000001F00180000000C0CC1900E33C082620400A802A6766402820C012122
0019A8006064D8082022C0999584200860D000C8C9871000000000000000000000000000000000
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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyri
din-4-ylidene]-2-methoxy-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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyri
din-4-ylidene]-2-methoxy-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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyraz
olo[3,4-b]pyridin-4-ylidene]-2-methoxycyclohexa-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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyri
din-4-ylidene]-2-methoxycyclohexa-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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyri
din-4-ylidene]-2-methoxy-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)-4-[1-(4-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyri
din-4-ylidene]-2-methoxy-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/C20H16FN3O2/c1-12-19-16(13-3-8-17(25)18(11-13)26-
2)9-10-22-20(19)24(23-12)15-6-4-14(21)5-7-15/h3-11,23H,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 "OPUYPUNLFJLQEH-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 { 28, 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 "349.12265492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H16FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.4"
},
{
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=C(C=C4)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=C(C=C4)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 "349.12265492"
}
},
count {
heavy-atom 26,
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
}
}
}