PC-Compounds ::= {
{
id {
id cid 56840724
},
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
},
element {
f,
f,
f,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27
},
aid2 {
25,
25,
25,
14,
13,
18,
7,
18,
39,
20,
40,
9,
10,
16,
17,
13,
28,
29,
14,
30,
31,
12,
13,
14,
15,
19,
32,
18,
20,
33,
34,
35,
36,
37,
38,
21,
22,
23,
24,
25,
26,
41,
42,
43,
44,
27,
45,
27,
46,
47
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 11,
top 15,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 7532, 10, -3 },
{ 8532, 10, -3 },
{ 7532, 10, -3 },
{ 39176, 10, -4 },
{ 5666, 10, -3 },
{ 74783, 10, -4 },
{ 80619, 10, -4 },
{ 3, 10, 0 },
{ 39061, 10, -4 },
{ 3, 10, 0 },
{ 48, 10, -1 },
{ 5666, 10, -3 },
{ 48, 10, -1 },
{ 39061, 10, -4 },
{ 6532, 10, -3 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 6532, 10, -3 },
{ 5666, 10, -3 },
{ 74783, 10, -4 },
{ 6532, 10, -3 },
{ 48, 10, -1 },
{ 82226, 10, -4 },
{ 6532, 10, -3 },
{ 7532, 10, -3 },
{ 48, 10, -1 },
{ 5666, 10, -3 },
{ 35124, 10, -4 },
{ 43107, 10, -4 },
{ 27909, 10, -4 },
{ 23891, 10, -4 },
{ 49299, 10, -4 },
{ 19976, 10, -4 },
{ 138, 10, -2 },
{ 20024, 10, -4 },
{ 19652, 10, -4 },
{ 21954, 10, -4 },
{ 30415, 10, -4 },
{ 76709, 10, -4 },
{ 86819, 10, -4 },
{ 42631, 10, -4 },
{ 86366, 10, -4 },
{ 8684, 10, -3 },
{ 78085, 10, -4 },
{ 7069, 10, -3 },
{ 42631, 10, -4 },
{ 5666, 10, -3 }
},
y {
{ 2197, 10, -3 },
{ 1197, 10, -3 },
{ 197, 10, -3 },
{ 7316, 10, -4 },
{ -2303, 10, -3 },
{ -21077, 10, -4 },
{ -1303, 10, -3 },
{ -18238, 10, -4 },
{ -23376, 10, -4 },
{ -7822, 10, -4 },
{ -803, 10, -3 },
{ -303, 10, -3 },
{ -1803, 10, -3 },
{ -2683, 10, -4 },
{ -803, 10, -3 },
{ -18276, 10, -4 },
{ -26917, 10, -4 },
{ -1803, 10, -3 },
{ 697, 10, -3 },
{ -4982, 10, -4 },
{ 1197, 10, -3 },
{ 1197, 10, -3 },
{ 1696, 10, -4 },
{ 2197, 10, -3 },
{ 1197, 10, -3 },
{ 2197, 10, -3 },
{ 2697, 10, -3 },
{ -28166, 10, -4 },
{ -28074, 10, -4 },
{ -1985, 10, -4 },
{ -8882, 10, -4 },
{ 122, 10, -3 },
{ -12076, 10, -4 },
{ -183, 10, -2 },
{ -24476, 10, -4 },
{ -23838, 10, -4 },
{ -32299, 10, -4 },
{ -29997, 10, -4 },
{ -2697, 10, -3 },
{ -1303, 10, -3 },
{ 887, 10, -3 },
{ -2919, 10, -4 },
{ 5837, 10, -4 },
{ 6311, 10, -4 },
{ 2507, 10, -3 },
{ 2507, 10, -3 },
{ 3317, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
19,
19,
21,
22,
24,
26
},
aid2 {
32,
21,
22,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 776, 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 6
},
{
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 1
},
{
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 '00000371E07B21800000000000000000000000000001000000003040
80000000000040810000001F00180000000F0C819810330082620000A802A67264008200012000
0218A8012000D80820328091108020002090000889471889C08F80000000001000000000000000
200000000000000000'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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-2,4,6,8
-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-2,4,6,8
-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-
2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-2,4,6,8
-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-2,4,6,8
-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-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 "(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-2,4,6,8
-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-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/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22
)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25
,26)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZANIFKRQUQTFLO-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "375.15584676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20F3N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.4"
},
{
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(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4C(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@H](C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4C(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 { 535, 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 "375.15584676"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}