PC-Compounds ::= {
{
id {
id cid 6094243
},
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,
o,
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,
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,
8,
9,
9,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
29,
29,
29
},
aid2 {
28,
22,
29,
26,
5,
10,
15,
11,
30,
10,
17,
17,
39,
40,
27,
10,
11,
12,
16,
13,
14,
18,
19,
17,
27,
20,
21,
31,
32,
33,
22,
34,
23,
35,
24,
36,
25,
37,
26,
26,
38,
28,
41,
28,
42,
43,
44,
45
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 9,
lbottom 14,
right 13,
rtop 18,
rbottom 19,
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
},
conformers {
{
x {
{ 7653, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 6721, 10, -3 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80102, 10, -4 },
{ 63638, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 73423, 10, -4 },
{ 63301, 10, -4 },
{ 76139, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 81136, 10, -4 },
{ 54465, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 86168, 10, -4 },
{ 59497, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 }
},
y {
{ -48034, 10, -4 },
{ 38034, 10, -4 },
{ 48034, 10, -4 },
{ -10013, 10, -4 },
{ -1966, 10, -4 },
{ -11966, 10, -4 },
{ -11966, 10, -4 },
{ 13034, 10, -4 },
{ 3034, 10, -4 },
{ -6966, 10, -4 },
{ 6081, 10, -4 },
{ 8034, 10, -4 },
{ 18034, 10, -4 },
{ 3034, 10, -4 },
{ -19518, 10, -4 },
{ 15587, 10, -4 },
{ -6966, 10, -4 },
{ 23034, 10, -4 },
{ 23034, 10, -4 },
{ -21581, 10, -4 },
{ -26962, 10, -4 },
{ 33034, 10, -4 },
{ 33034, 10, -4 },
{ -31086, 10, -4 },
{ -36467, 10, -4 },
{ 38034, 10, -4 },
{ 8034, 10, -4 },
{ -38529, 10, -4 },
{ 48034, 10, -4 },
{ -1966, 10, -4 },
{ 1366, 10, -3 },
{ 2148, 10, -3 },
{ 17513, 10, -4 },
{ 19934, 10, -4 },
{ 19934, 10, -4 },
{ -16966, 10, -4 },
{ -25683, 10, -4 },
{ 36134, 10, -4 },
{ -18166, 10, -4 },
{ -8866, 10, -4 },
{ -32364, 10, -4 },
{ -41081, 10, -4 },
{ 48034, 10, -4 },
{ 54234, 10, -4 },
{ 48034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
12,
14,
15,
15,
20,
21,
24,
25
},
aid2 {
10,
17,
10,
12,
14,
17,
20,
21,
24,
25,
28,
28
}
}
}
}
}
},
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 { 101, 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 "2021.05.07"
},
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 2
},
{
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 '00000371E07BB1000000000000000000000000000001000000003040
80000000000040010000001F00180000000C0C81900A33C082620400B806A6726402A20C012122
0019A8006064D808A022C0999584200860D000C8C98F1000000000000000000000000000000000
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)-6-amino-1-(4-fluorophenyl)-4-(3-methoxy-4-oxo-cyclohe
xa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-amino-1-(4-fluorophenyl)-4-(3-methoxy-4-oxo-1-cyclo
hexa-2,5-dienylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-amino-1-(4-fluorophenyl)-4-(3-methoxy-4-oxoc
yclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carb
onitrile"
},
{
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)-6-amino-1-(4-fluorophenyl)-4-(3-methoxy-4-oxocyclohex
a-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-azanyl-1-(4-fluorophenyl)-4-(3-methoxy-4-oxidanylid
ene-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbon
itrile"
},
{
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)-6-amino-1-(4-fluorophenyl)-4-(4-keto-3-methoxy-cycloh
exa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H16FN5O2/c1-11-18-19(12-3-8-16(28)17(9-12)29-2
)15(10-23)20(24)25-21(18)27(26-11)14-6-4-13(22)5-7-14/h3-9,26H,24H2,1-2H3/b19-
12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BIRJXMIMGHSRMH-UNOMPAQXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "389.12880293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H16FN5O2"
},
{
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=C2C(=C3C=CC(=O)C(=C3)OC)C(=C(N=C2N(N1)C4=CC=C(C=C4)F)N
)C#N"
},
{
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(=C(N=C2N(N1)C4=CC=C(C=C4
)F)N)C#N"
},
{
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 { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.12880293"
}
},
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
}
}
}