PC-Compounds ::= {
{
id {
id cid 6099795
},
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 {
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
30,
30,
30
},
aid2 {
25,
30,
29,
4,
9,
12,
10,
31,
9,
16,
16,
47,
48,
28,
9,
10,
11,
15,
13,
14,
17,
18,
16,
28,
22,
23,
32,
33,
34,
19,
35,
21,
36,
20,
24,
21,
26,
37,
25,
38,
27,
39,
40,
41,
42,
29,
43,
44,
45,
29,
46,
49,
50,
51
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 8,
lbottom 13,
right 14,
rtop 22,
rbottom 23,
parity same,
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,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 63638, 10, -4 },
{ 73423, 10, -4 },
{ 80102, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 5696, 10, -3 },
{ 54641, 10, -4 },
{ 7653, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 76139, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 54465, 10, -4 },
{ 81136, 10, -4 },
{ 86168, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 52345, 10, -4 },
{ 52819, 10, -4 },
{ 61574, 10, -4 },
{ 70636, 10, -4 },
{ 78456, 10, -4 },
{ 82423, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 }
},
y {
{ 38034, 10, -4 },
{ 48034, 10, -4 },
{ -10013, 10, -4 },
{ -1966, 10, -4 },
{ -11966, 10, -4 },
{ -11966, 10, -4 },
{ 13034, 10, -4 },
{ 3034, 10, -4 },
{ -6966, 10, -4 },
{ 6081, 10, -4 },
{ 8034, 10, -4 },
{ -19518, 10, -4 },
{ 3034, 10, -4 },
{ 18034, 10, -4 },
{ 15587, 10, -4 },
{ -6966, 10, -4 },
{ -26962, 10, -4 },
{ -21581, 10, -4 },
{ -36467, 10, -4 },
{ -38529, 10, -4 },
{ -31086, 10, -4 },
{ 23034, 10, -4 },
{ 23034, 10, -4 },
{ -4391, 10, -3 },
{ 33034, 10, -4 },
{ -48034, 10, -4 },
{ 33034, 10, -4 },
{ 8034, 10, -4 },
{ 38034, 10, -4 },
{ 48034, 10, -4 },
{ -1966, 10, -4 },
{ 1366, 10, -3 },
{ 2148, 10, -3 },
{ 17513, 10, -4 },
{ -25683, 10, -4 },
{ -16966, 10, -4 },
{ -32364, 10, -4 },
{ 19934, 10, -4 },
{ 19934, 10, -4 },
{ -39769, 10, -4 },
{ -48524, 10, -4 },
{ -4805, 10, -3 },
{ -4996, 10, -3 },
{ -53927, 10, -4 },
{ -46108, 10, -4 },
{ 36134, 10, -4 },
{ -18166, 10, -4 },
{ -8866, 10, -4 },
{ 48034, 10, -4 },
{ 54234, 10, -4 },
{ 48034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
11,
12,
12,
13,
17,
18,
19,
20
},
aid2 {
9,
16,
9,
11,
13,
17,
18,
16,
19,
21,
20,
21
}
}
}
}
}
},
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 { 105, 10, 1 }
},
{
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 2
},
{
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 '00000371E07BB0000000000000000000000000000001000000003040
80000000000040010000001E00180000000C0C81980233C082620400B806A6726402A20C012122
0019A8006064D808A022C0999584200860D000C8C98F1080800E88000040001000001000008000
200000000000000000'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)-6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxo-cyc
lohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxo-1-c
yclohexa-2,5-dienylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-
oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-
carbonitrile"
},
{
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)-6-amino-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxocycl
ohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
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)-6-azanyl-1-(3,4-dimethylphenyl)-4-(3-methoxy-4-oxidan
ylidene-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-ca
rbonitrile"
},
{
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)-6-amino-1-(3,4-dimethylphenyl)-4-(4-keto-3-methoxy-cy
clohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21N5O2/c1-12-5-7-16(9-13(12)2)28-23-20(14(3)2
7-28)21(17(11-24)22(25)26-23)15-6-8-18(29)19(10-15)30-4/h5-10,27H,25H2,1-4H3/b
21-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QLMNTKUHHXBCIF-QNGOZBTKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "399.16952493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H21N5O2"
},
{
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 "CC1=C(C=C(C=C1)N2C3=NC(=C(C(=C4C=CC(=O)C(=C4)OC)C3=C(N2)C)
C#N)N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)N2C3=NC(=C(/C(=C/4\C=CC(=O)C(=C4)OC)/C3=C(N
2)C)C#N)N)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 { 104, 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 "399.16952493"
}
},
count {
heavy-atom 30,
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
}
}
}