PC-Compounds ::= {
{
id {
id cid 16078952
},
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
},
element {
cl,
f,
f,
f,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
13,
14,
14,
16,
16,
16,
17,
18,
18,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
20,
15,
15,
15,
19,
8,
13,
18,
12,
13,
17,
31,
12,
19,
11,
15,
16,
25,
12,
26,
27,
14,
17,
19,
28,
29,
30,
32,
20,
21,
22,
23,
33,
24,
34,
24,
35,
36
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 16,
bottom 15,
below 25,
parity counterclockwise,
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
},
conformers {
{
x {
{ 68067, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 63301, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 81424, 10, -4 },
{ 8453, 10, -3 },
{ 63301, 10, -4 },
{ 77852, 10, -4 },
{ 94315, 10, -4 },
{ 80958, 10, -4 },
{ 97422, 10, -4 },
{ 90744, 10, -4 },
{ 4269, 10, -3 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 9346, 10, -3 },
{ 8335, 10, -3 },
{ 98456, 10, -4 },
{ 76818, 10, -4 },
{ 103489, 10, -4 },
{ 9267, 10, -3 }
},
y {
{ -14652, 10, -4 },
{ -6719, 10, -4 },
{ 6942, 10, -4 },
{ -10379, 10, -4 },
{ 28282, 10, -4 },
{ 234, 10, -4 },
{ -1719, 10, -4 },
{ 8281, 10, -4 },
{ 13282, 10, -4 },
{ 3281, 10, -4 },
{ -1719, 10, -4 },
{ 3281, 10, -4 },
{ 3281, 10, -4 },
{ 13282, 10, -4 },
{ -1719, 10, -4 },
{ 13282, 10, -4 },
{ 16329, 10, -4 },
{ -9271, 10, -4 },
{ 18282, 10, -4 },
{ -16714, 10, -4 },
{ -11333, 10, -4 },
{ -26219, 10, -4 },
{ -20838, 10, -4 },
{ -28282, 10, -4 },
{ 6381, 10, -4 },
{ -6468, 10, -4 },
{ -6468, 10, -4 },
{ 13282, 10, -4 },
{ 19482, 10, -4 },
{ 13282, 10, -4 },
{ 8281, 10, -4 },
{ 22222, 10, -4 },
{ -6719, 10, -4 },
{ -30834, 10, -4 },
{ -22117, 10, -4 },
{ -34175, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
9,
10,
14,
14,
18,
18,
20,
21,
22,
23
},
aid2 {
8,
13,
12,
13,
17,
12,
19,
16,
17,
19,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 629, 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 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 '00000371C073A1800400000000000000000000000001000000003040
00000000000040010000001F02180000000D0AC1903433C082620000A802277674008204012107
0019A8813066D808202AC1DB91C42008608000C8C8C71000000800000000000000100000000000
000020000000000000'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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl-propyl
]-2H-pyrazolo[3,4-d]pyrimidin-4-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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]
-2H-pyrazolo[3,4-d]pyrimidin-4-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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl
propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]
-2H-pyrazolo[3,4-d]pyrimidin-4-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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl-
propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl-propyl
]-2H-pyrazolo[3,4-d]pyrimidin-4-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/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24
)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8,20H,6H2,1H3/t8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDJDFFUFZOPSJA-MRVPVSSYSA-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 "356.0651732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H12ClF3N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.73"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC1=NC(=O)C2=CNN(C2=N1)C3=CC=CC=C3Cl)C(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 "C[C@H](CC1=NC(=O)C2=CNN(C2=N1)C3=CC=CC=C3Cl)C(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 { 571, 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 "356.0651732"
}
},
count {
heavy-atom 24,
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
}
}
}