PC-Compounds ::= {
{
id {
id cid 53316312
},
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,
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,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
25,
26,
26,
29,
29,
29
},
aid2 {
28,
23,
29,
22,
42,
22,
27,
7,
10,
15,
11,
30,
10,
17,
10,
11,
12,
16,
13,
14,
17,
22,
18,
19,
20,
21,
31,
32,
33,
34,
23,
35,
24,
36,
25,
37,
26,
38,
27,
27,
39,
28,
40,
28,
41,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
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 13,
right 14,
rtop 19,
rbottom 18,
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 {
{ 81899, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 69473, 10, -4 },
{ 75309, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 69473, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 72579, 10, -4 },
{ 72579, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 82364, 10, -4 },
{ 65901, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 85471, 10, -4 },
{ 69007, 10, -4 },
{ 5135, 10, -3 },
{ 78792, 10, -4 },
{ 3403, 10, -3 },
{ 81509, 10, -4 },
{ 78472, 10, -4 },
{ 74505, 10, -4 },
{ 66686, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 86505, 10, -4 },
{ 59834, 10, -4 },
{ 6538, 10, -3 },
{ 91538, 10, -4 },
{ 64867, 10, -4 },
{ 2, 10, 0 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 }
},
y {
{ -48034, 10, -4 },
{ 38034, 10, -4 },
{ 3034, 10, -4 },
{ 18034, 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 },
{ 3034, 10, -4 },
{ 18034, 10, -4 },
{ -19518, 10, -4 },
{ 15587, 10, -4 },
{ -6966, 10, -4 },
{ 23034, 10, -4 },
{ 23034, 10, -4 },
{ -21581, 10, -4 },
{ -26962, 10, -4 },
{ 8034, 10, -4 },
{ 33034, 10, -4 },
{ 33034, 10, -4 },
{ -31086, 10, -4 },
{ -36467, 10, -4 },
{ 38034, 10, -4 },
{ -38529, 10, -4 },
{ 48034, 10, -4 },
{ -1966, 10, -4 },
{ 1366, 10, -3 },
{ 2148, 10, -3 },
{ 17513, 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 },
{ 6134, 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 {
8,
8,
9,
9,
12,
13,
15,
15,
20,
21,
25,
26
},
aid2 {
10,
17,
10,
12,
13,
17,
20,
21,
25,
26,
28,
28
}
}
}
}
}
},
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 { 962, 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 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 3
},
{
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 '00000371E07B39000000000000000000000000000001000000003040
80000000000040010000001F00180800000C0CC1900E33C882620600A802A6F66C02820C012122
0019A8016064D8082432C0999584600864D000C8D9C79811020000000000000000000000000000
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 "(4Z)-1-(4-fluorophenyl)-4-(3-methoxy-4-oxo-cyclohexa-2,5-d
ien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid"
},
{
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 "(4Z)-1-(4-fluorophenyl)-4-(3-methoxy-4-oxo-1-cyclohexa-2,5
-dienylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid"
},
{
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 "(4Z)-1-(4-fluorophenyl)-4-(3-methoxy-4-oxocyclohexa
-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic
acid"
},
{
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 "(4Z)-1-(4-fluorophenyl)-4-(3-methoxy-4-oxocyclohexa-2,5-di
en-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid"
},
{
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 "(4Z)-1-(4-fluorophenyl)-4-(3-methoxy-4-oxidanylidene-cyclo
hexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid"
},
{
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 "(4Z)-1-(4-fluorophenyl)-4-(4-keto-3-methoxy-cyclohexa-2,5-
dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H16FN3O4/c1-11-18-19(12-3-8-16(26)17(9-12)29-2
)15(21(27)28)10-23-20(18)25(24-11)14-6-4-13(22)5-7-14/h3-10,24H,1-2H3,(H,27,28
)/b19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFIPULQQEACVKJ-XDHOZWIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.11248416"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H16FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.4"
},
{
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)C(
=O)O"
},
{
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)C(=O)O"
},
{
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 { 912, 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 "393.11248416"
}
},
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
}
}
}