PC-Compounds ::= {
{
id {
id cid 49792638
},
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
},
element {
f,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
22,
22,
23,
23,
24,
25,
25,
27,
27,
27
},
aid2 {
20,
10,
11,
21,
26,
27,
6,
14,
38,
12,
21,
22,
40,
24,
26,
10,
12,
15,
16,
17,
18,
28,
13,
14,
29,
21,
19,
30,
20,
31,
32,
33,
34,
35,
36,
37,
20,
39,
23,
24,
25,
41,
42,
26,
43,
44,
45,
46
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 33818, 10, -4 },
{ 24319, 10, -4 },
{ 59641, 10, -4 },
{ 62731, 10, -4 },
{ 4783, 10, -3 },
{ 40142, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 46551, 10, -4 },
{ 49641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 43763, 10, -4 },
{ 41953, 10, -4 },
{ 32008, 10, -4 },
{ 4602, 10, -3 },
{ 2613, 10, -3 },
{ 30197, 10, -4 },
{ 28386, 10, -4 },
{ 2866, 10, -3 },
{ 40654, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 63285, 10, -4 },
{ 68671, 10, -4 },
{ 53997, 10, -4 },
{ 29486, 10, -4 },
{ 52186, 10, -4 },
{ 19964, 10, -4 },
{ 3405, 10, -3 },
{ 30908, 10, -4 },
{ 22722, 10, -4 }
},
y {
{ -57055, 10, -4 },
{ -27055, 10, -4 },
{ 5378, 10, -4 },
{ 4792, 10, -3 },
{ -1667, 10, -4 },
{ -11177, 10, -4 },
{ 15559, 10, -4 },
{ 40875, 10, -4 },
{ -27055, 10, -4 },
{ -32055, 10, -4 },
{ -32055, 10, -4 },
{ -17055, 10, -4 },
{ -11177, 10, -4 },
{ -1667, 10, -4 },
{ -32055, 10, -4 },
{ -42055, 10, -4 },
{ -27055, 10, -4 },
{ -42055, 10, -4 },
{ -42055, 10, -4 },
{ -47055, 10, -4 },
{ 6424, 10, -4 },
{ 23649, 10, -4 },
{ 22604, 10, -4 },
{ 32785, 10, -4 },
{ 30694, 10, -4 },
{ 3983, 10, -3 },
{ 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 },
{ 1694, 10, -3 },
{ 33433, 10, -4 },
{ 30046, 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 {
5,
5,
6,
8,
8,
9,
9,
10,
12,
13,
15,
16,
19,
22,
22,
23,
25
},
aid2 {
6,
14,
12,
24,
26,
10,
15,
16,
13,
14,
19,
20,
20,
23,
24,
25,
26
}
}
}
}
}
},
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 { 496, 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 6
},
{
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 '00000371E07BB1000000000000000000000000000001600000003C40
0000000000000001F000001F00180000000C1CE19E0E3EC692EB1400AA0335775400928C203732
2018F921BE7CD80C66F2C4F5DB96BD28E6DC11C8E987BCD8A18E00000000000800000000000000
100000000000000000'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 "3-(4-fluoro-2-isopropoxy-phenyl)-N-(6-methoxy-3-pyridyl)-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 "3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(6-methoxy-3-pyridin
yl)-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 "3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(6-methoxypyr
idin-3-yl)-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 "3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(6-methoxypyridin-3-
yl)-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 "3-(4-fluoranyl-2-propan-2-yloxy-phenyl)-N-(6-methoxypyridi
n-3-yl)-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 "3-(4-fluoro-2-isopropoxy-phenyl)-N-(6-methoxy-3-pyridyl)-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/C19H19FN4O3/c1-11(2)27-17-8-12(20)4-6-14(17)15-9-
16(24-23-15)19(25)22-13-5-7-18(26-3)21-10-13/h4-11H,1-3H3,(H,22,25)(H,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YJGIZMUOZBNLGK-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 { 32, 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 "370.14411864"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19FN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.4"
},
{
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=CN=C(C=C3)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=CN=C(C=C3)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 { 891, 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 "370.14411864"
}
},
count {
heavy-atom 27,
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
}
}
}