PC-Compounds ::= {
{
id {
id cid 2064400
},
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,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
17,
29,
30,
4,
8,
32,
13,
16,
13,
17,
18,
23,
47,
8,
10,
11,
12,
9,
13,
14,
33,
34,
35,
36,
37,
38,
39,
40,
41,
15,
42,
17,
18,
19,
20,
43,
44,
21,
45,
22,
46,
24,
48,
24,
49,
25,
26,
50,
27,
51,
28,
52,
29,
53,
29,
54,
31,
55,
56,
57,
58,
59
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 10458, 10, -3 },
{ 98744, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 101851, 10, -4 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 104957, 10, -4 },
{ 111356, 10, -4 },
{ 92346, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 101851, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 95172, 10, -4 },
{ 111636, 10, -4 },
{ 98279, 10, -4 },
{ 114743, 10, -4 },
{ 54641, 10, -4 },
{ 108064, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 11078, 10, -3 },
{ 110851, 10, -4 },
{ 106884, 10, -4 },
{ 99064, 10, -4 },
{ 10943, 10, -3 },
{ 117249, 10, -4 },
{ 113282, 10, -4 },
{ 94272, 10, -4 },
{ 86452, 10, -4 },
{ 9042, 10, -3 },
{ 80622, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 89106, 10, -4 },
{ 115777, 10, -4 },
{ 68671, 10, -4 },
{ 94138, 10, -4 },
{ 120809, 10, -4 },
{ 10999, 10, -3 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -19218, 10, -4 },
{ 30782, 10, -4 },
{ -9219, 10, -4 },
{ -17266, 10, -4 },
{ -19218, 10, -4 },
{ 10782, 10, -4 },
{ 8334, 10, -4 },
{ -1171, 10, -4 },
{ -4219, 10, -4 },
{ 17839, 10, -4 },
{ 5227, 10, -4 },
{ 11441, 10, -4 },
{ -14218, 10, -4 },
{ 781, 10, -4 },
{ -4219, 10, -4 },
{ -26771, 10, -4 },
{ -14218, 10, -4 },
{ 781, 10, -4 },
{ -34214, 10, -4 },
{ -28833, 10, -4 },
{ -43719, 10, -4 },
{ -38338, 10, -4 },
{ 15782, 10, -4 },
{ -45782, 10, -4 },
{ 10782, 10, -4 },
{ 25782, 10, -4 },
{ 15782, 10, -4 },
{ 30782, 10, -4 },
{ 25782, 10, -4 },
{ 40782, 10, -4 },
{ 45782, 10, -4 },
{ -9219, 10, -4 },
{ 15913, 10, -4 },
{ 23732, 10, -4 },
{ 19765, 10, -4 },
{ -666, 10, -4 },
{ 3301, 10, -4 },
{ 11121, 10, -4 },
{ 17334, 10, -4 },
{ 13367, 10, -4 },
{ 5547, 10, -4 },
{ 6981, 10, -4 },
{ 1858, 10, -4 },
{ -5045, 10, -4 },
{ -32936, 10, -4 },
{ -24219, 10, -4 },
{ 13882, 10, -4 },
{ -48334, 10, -4 },
{ -39617, 10, -4 },
{ -51675, 10, -4 },
{ 4581, 10, -4 },
{ 28882, 10, -4 },
{ 12682, 10, -4 },
{ 36982, 10, -4 },
{ 39705, 10, -4 },
{ 46608, 10, -4 },
{ 51151, 10, -4 },
{ 48882, 10, -4 },
{ 40412, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
5,
8,
9,
14,
15,
16,
16,
19,
20,
21,
22,
23,
23,
25,
26,
27,
28
},
aid2 {
4,
8,
13,
13,
17,
9,
14,
15,
17,
19,
20,
21,
22,
24,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 763, 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 4
},
{
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 '00000371E07BB0000000000000000000000000000001000000003060
80000000000040014000001E00180000000E0CE1900633C682E20400A80227727400820C012122
0019A8812E6CD80C262AC4F99B863828E4D011C8E987B040000000400000000000000080000000
000000000000000000'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-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-2H-pyraz
olo[3,4-b]pyridin-6-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 "3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-2H-pyraz
olo[3,4-b]pyridin-6-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 "3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-2
H-pyrazolo[3,4-b]pyridin-6-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 "3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-2H-pyraz
olo[3,4-b]pyridin-6-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 "3-tert-butyl-5-[[(4-ethoxyphenyl)amino]methyl]-1-phenyl-2H
-pyrazolo[3,4-b]pyridin-6-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 "3-tert-butyl-1-phenyl-5-(p-phenetidinomethyl)-2H-pyrazolo[
3,4-b]pyridin-6-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/C25H28N4O2/c1-5-31-20-13-11-18(12-14-20)26-16-17-
15-21-22(25(2,3)4)28-29(23(21)27-24(17)30)19-9-7-6-8-10-19/h6-15,26,28H,5,16H2
,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCJURSDCVHZCEY-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 { 51, 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 "416.22122615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)NCC2=CC3=C(NN(C3=NC2=O)C4=CC=CC=C4)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)NCC2=CC3=C(NN(C3=NC2=O)C4=CC=CC=C4)C(C)(C)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 { 66, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.22122615"
}
},
count {
heavy-atom 31,
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
}
}
}