PC-Compounds ::= {
{
id {
id cid 73774673
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
24,
24,
25,
25,
27,
27,
29,
29,
30
},
aid2 {
26,
26,
26,
28,
28,
28,
17,
16,
21,
10,
21,
42,
23,
43,
12,
13,
19,
20,
16,
31,
32,
17,
33,
34,
15,
18,
22,
35,
16,
17,
21,
23,
36,
37,
38,
39,
40,
41,
24,
25,
26,
27,
28,
29,
44,
30,
45,
30,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 22,
below 35,
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 {
{ 75547, 10, -4 },
{ 88904, 10, -4 },
{ 89669, 10, -4 },
{ 75454, 10, -4 },
{ 69477, 10, -4 },
{ 62637, 10, -4 },
{ 30459, 10, -4 },
{ 5666, 10, -3 },
{ 74783, 10, -4 },
{ 80619, 10, -4 },
{ 3, 10, 0 },
{ 39061, 10, -4 },
{ 3, 10, 0 },
{ 5666, 10, -3 },
{ 48, 10, -1 },
{ 48, 10, -1 },
{ 39061, 10, -4 },
{ 6532, 10, -3 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 6532, 10, -3 },
{ 5166, 10, -3 },
{ 74783, 10, -4 },
{ 5666, 10, -3 },
{ 4166, 10, -3 },
{ 82226, 10, -4 },
{ 5166, 10, -3 },
{ 66057, 10, -4 },
{ 3666, 10, -3 },
{ 4166, 10, -3 },
{ 35124, 10, -4 },
{ 43107, 10, -4 },
{ 27909, 10, -4 },
{ 23891, 10, -4 },
{ 62671, 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 },
{ 3856, 10, -3 },
{ 5476, 10, -3 },
{ 3046, 10, -3 },
{ 3856, 10, -3 }
},
y {
{ 907, 10, -3 },
{ -5816, 10, -4 },
{ 8306, 10, -4 },
{ 21062, 10, -4 },
{ 8245, 10, -4 },
{ 27039, 10, -4 },
{ 2348, 10, -4 },
{ -23098, 10, -4 },
{ -21146, 10, -4 },
{ -13098, 10, -4 },
{ -18307, 10, -4 },
{ -23445, 10, -4 },
{ -789, 10, -3 },
{ -3099, 10, -4 },
{ -8099, 10, -4 },
{ -18098, 10, -4 },
{ -2752, 10, -4 },
{ -8099, 10, -4 },
{ -18345, 10, -4 },
{ -26986, 10, -4 },
{ -18098, 10, -4 },
{ 5562, 10, -4 },
{ -5051, 10, -4 },
{ 14222, 10, -4 },
{ 5562, 10, -4 },
{ 1627, 10, -4 },
{ 22882, 10, -4 },
{ 17642, 10, -4 },
{ 14222, 10, -4 },
{ 22882, 10, -4 },
{ -28235, 10, -4 },
{ -28143, 10, -4 },
{ -2053, 10, -4 },
{ -8951, 10, -4 },
{ 2912, 10, -4 },
{ -12145, 10, -4 },
{ -18369, 10, -4 },
{ -24545, 10, -4 },
{ -23907, 10, -4 },
{ -32367, 10, -4 },
{ -30065, 10, -4 },
{ -27039, 10, -4 },
{ -13098, 10, -4 },
{ 192, 10, -4 },
{ 28252, 10, -4 },
{ 14222, 10, -4 },
{ 28252, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
22,
22,
24,
25,
27,
29
},
aid2 {
35,
24,
25,
27,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 865, 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 9
},
{
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 '00000371E07B21C00000000000000000000000000001000000003040
80000000000040810000001F00180000000F0C819810330082620000A802A67264008200012000
0218A8012000D80820328091108020002080000889471889C08F80000000001000000000000000
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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethy
l)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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethy
l)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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluo
romethyl)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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethy
l)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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethy
l)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)-7,7-dimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethy
l)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/C20H17F6N3O/c1-18(2)7-11-14(12(30)8-18)13(9-5-3-4
-6-10(9)19(21,22)23)15-16(20(24,25)26)28-29-17(15)27-11/h3-6,13H,7-8H2,1-2H3,(
H2,27,28,29)/t13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YHMJBUIUJJAINE-ZDUSSCGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "429.12758115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17F6N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=CC=CC=C4C(F)(F)F)C(=O
)C1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C([C@@H](C3=C(NNC3=N2)C(F)(F)F)C4=CC=CC=C4C(F)(F)F
)C(=O)C1)C"
},
{
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 "429.12758115"
}
},
count {
heavy-atom 30,
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
}
}
}