PC-Compounds ::= {
{
id {
id cid 46947962
},
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,
48,
49,
50,
51
},
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
22,
10,
12,
23,
28,
19,
26,
29,
7,
13,
40,
11,
19,
20,
42,
10,
11,
15,
16,
14,
17,
18,
30,
14,
19,
31,
21,
32,
22,
33,
34,
35,
36,
37,
38,
39,
23,
24,
22,
41,
25,
27,
43,
26,
44,
27,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
48,
49,
50,
51
},
conformers {
{
x {
{ 56646, 10, -4 },
{ 39326, 10, -4 },
{ 29945, 10, -4 },
{ 35823, 10, -4 },
{ 26324, 10, -4 },
{ 61646, 10, -4 },
{ 64736, 10, -4 },
{ 49836, 10, -4 },
{ 56646, 10, -4 },
{ 47986, 10, -4 },
{ 56646, 10, -4 },
{ 30665, 10, -4 },
{ 51646, 10, -4 },
{ 48556, 10, -4 },
{ 65306, 10, -4 },
{ 47986, 10, -4 },
{ 22005, 10, -4 },
{ 30665, 10, -4 },
{ 45768, 10, -4 },
{ 43958, 10, -4 },
{ 65306, 10, -4 },
{ 56646, 10, -4 },
{ 34013, 10, -4 },
{ 48025, 10, -4 },
{ 28135, 10, -4 },
{ 32202, 10, -4 },
{ 42147, 10, -4 },
{ 2, 10, 0 },
{ 30392, 10, -4 },
{ 30665, 10, -4 },
{ 42659, 10, -4 },
{ 70676, 10, -4 },
{ 42617, 10, -4 },
{ 25105, 10, -4 },
{ 16636, 10, -4 },
{ 18905, 10, -4 },
{ 24465, 10, -4 },
{ 30665, 10, -4 },
{ 36865, 10, -4 },
{ 6529, 10, -3 },
{ 70676, 10, -4 },
{ 56002, 10, -4 },
{ 54191, 10, -4 },
{ 21969, 10, -4 },
{ 44669, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 36056, 10, -4 },
{ 32913, 10, -4 },
{ 24728, 10, -4 }
},
y {
{ -57055, 10, -4 },
{ -27055, 10, -4 },
{ 13468, 10, -4 },
{ 5378, 10, -4 },
{ 4792, 10, -3 },
{ -1667, 10, -4 },
{ -11177, 10, -4 },
{ 15559, 10, -4 },
{ -27055, 10, -4 },
{ -32055, 10, -4 },
{ -17055, 10, -4 },
{ -32055, 10, -4 },
{ -1667, 10, -4 },
{ -11177, 10, -4 },
{ -32055, 10, -4 },
{ -42055, 10, -4 },
{ -27055, 10, -4 },
{ -42055, 10, -4 },
{ 6424, 10, -4 },
{ 23649, 10, -4 },
{ -42055, 10, -4 },
{ -47055, 10, -4 },
{ 22604, 10, -4 },
{ 32785, 10, -4 },
{ 30694, 10, -4 },
{ 3983, 10, -3 },
{ 40875, 10, -4 },
{ 12423, 10, -4 },
{ 57055, 10, -4 },
{ -25855, 10, -4 },
{ -13093, 10, -4 },
{ -28955, 10, -4 },
{ -45155, 10, -4 },
{ -21686, 10, -4 },
{ -23955, 10, -4 },
{ -32424, 10, -4 },
{ -42055, 10, -4 },
{ -48255, 10, -4 },
{ -42055, 10, -4 },
{ 3349, 10, -4 },
{ -45155, 10, -4 },
{ 16207, 10, -4 },
{ 33433, 10, -4 },
{ 30046, 10, -4 },
{ 46539, 10, -4 },
{ 18589, 10, -4 },
{ 11775, 10, -4 },
{ 6257, 10, -4 },
{ 54533, 10, -4 },
{ 62719, 10, -4 },
{ 59577, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
9,
9,
10,
11,
13,
15,
16,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
7,
13,
11,
10,
15,
16,
14,
14,
21,
22,
23,
24,
22,
25,
27,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 538, 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 7
},
{
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 '00000371E07B39000000000000000000000000000001600000003060
0000000000000001D000001F00180000000C1CA19E0A32C692E30400AA0325725000920C002722
0018B921B76CD80E67B2C4F5DB97BD28E7DC15D8E987BCF8AD8E00400008000810000080001000
102000000000000000'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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1
H-pyrazole-5-carboxamide"
},
{
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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl
)-1H-pyrazole-5-carboxamide"
},
{
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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-ylox
yphenyl)-1H-pyrazole-5-carboxamide"
},
{
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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-propan-2-yloxyphenyl
)-1H-pyrazole-5-carboxamide"
},
{
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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoranyl-2-propan-2-yloxy-ph
enyl)-1H-pyrazole-5-carboxamide"
},
{
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 "N-(2,4-dimethoxyphenyl)-3-(4-fluoro-2-isopropoxy-phenyl)-1
H-pyrazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22FN3O4/c1-12(2)29-19-9-13(22)5-7-15(19)17-11
-18(25-24-17)21(26)23-16-8-6-14(27-3)10-20(16)28-4/h5-12H,1-4H3,(H,23,26)(H,24
,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YEJMWIVCBMXESC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "399.15943435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)OC1=C(C=CC(=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC"
},
{
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 { 855, 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 "399.15943435"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}