PC-Compounds ::= {
{
id {
id cid 53316411
},
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 {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
20,
26,
21,
27,
25,
5,
8,
11,
9,
28,
8,
15,
8,
9,
10,
13,
12,
14,
16,
17,
18,
19,
29,
30,
31,
15,
32,
33,
20,
34,
22,
35,
21,
36,
23,
37,
24,
25,
24,
38,
25,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 7,
lbottom 14,
right 12,
rtop 19,
rbottom 18,
parity opposite,
type planar
}
},
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 {
{ 5696, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63638, 10, -4 },
{ 3732, 10, -3 },
{ 80102, 10, -4 },
{ 54641, 10, -4 },
{ 73423, 10, -4 },
{ 45981, 10, -4 },
{ 60066, 10, -4 },
{ 2, 10, 0 },
{ 76139, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 54465, 10, -4 },
{ 81136, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 6001, 10, -3 },
{ 75349, 10, -4 },
{ 54173, 10, -4 },
{ 61992, 10, -4 },
{ 65959, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -41219, 10, -4 },
{ 40724, 10, -4 },
{ 50724, 10, -4 },
{ -7323, 10, -4 },
{ 724, 10, -4 },
{ -9276, 10, -4 },
{ 5724, 10, -4 },
{ -4276, 10, -4 },
{ 8772, 10, -4 },
{ 10724, 10, -4 },
{ -16828, 10, -4 },
{ 20724, 10, -4 },
{ 18277, 10, -4 },
{ 5724, 10, -4 },
{ -4276, 10, -4 },
{ -24271, 10, -4 },
{ -1889, 10, -3 },
{ 25724, 10, -4 },
{ 25724, 10, -4 },
{ -33776, 10, -4 },
{ 35724, 10, -4 },
{ -28395, 10, -4 },
{ 35724, 10, -4 },
{ -35838, 10, -4 },
{ 40724, 10, -4 },
{ -50724, 10, -4 },
{ 35724, 10, -4 },
{ 724, 10, -4 },
{ 16351, 10, -4 },
{ 2417, 10, -3 },
{ 20203, 10, -4 },
{ 8824, 10, -4 },
{ -7376, 10, -4 },
{ -22992, 10, -4 },
{ -14276, 10, -4 },
{ 22624, 10, -4 },
{ 22624, 10, -4 },
{ -29674, 10, -4 },
{ 38824, 10, -4 },
{ -41732, 10, -4 },
{ -52651, 10, -4 },
{ -56618, 10, -4 },
{ -48798, 10, -4 },
{ 41094, 10, -4 },
{ 32624, 10, -4 },
{ 30355, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
10,
11,
11,
14,
16,
17,
20,
22
},
aid2 {
8,
15,
8,
10,
14,
16,
17,
15,
20,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 845, 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 '00000371E07B30000000000000000000000000000001000000003040
80000000000040010000001E00180000000C0CC1900633C682620400A802A6766402820C012122
0019A800666CD80C2622C4B99F84302866D019C8E9879050030000000002000000000000000400
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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2H-pyrazolo
[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2H-pyrazolo
[3,4-b]pyridin-4-ylidene]-1-cyclohexa-2,5-dienone"
},
{
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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2
H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2H-pyrazolo
[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2H-pyrazolo
[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-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 "(4E)-2-methoxy-4-[1-(3-methoxyphenyl)-3-methyl-2H-pyrazolo
[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-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/C21H19N3O3/c1-13-20-17(14-7-8-18(25)19(11-14)27-3
)9-10-22-21(20)24(23-13)15-5-4-6-16(12-15)26-2/h4-12,23H,1-3H3/b17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AHVIYKJRFKPYBW-SAPNQHFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "361.14264148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC(=CC=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC(=CC=C4)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 { 632, 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 "361.14264148"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}