PC-Compounds ::= {
{
id {
id cid 53316316
},
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
},
element {
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,
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,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
25
},
aid2 {
19,
25,
23,
4,
7,
10,
8,
26,
7,
14,
7,
8,
9,
13,
11,
12,
17,
18,
15,
16,
14,
27,
28,
29,
30,
31,
19,
32,
20,
33,
21,
34,
22,
35,
23,
23,
36,
24,
37,
24,
38,
39,
40,
41,
42
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 6,
lbottom 12,
right 11,
rtop 16,
rbottom 15,
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
},
conformers {
{
x {
{ 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 },
{ 3732, 10, -3 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63638, 10, -4 },
{ 80102, 10, -4 },
{ 45981, 10, -4 },
{ 73423, 10, -4 },
{ 2, 10, 0 },
{ 76139, 10, -4 },
{ 31951, 10, -4 },
{ 73103, 10, -4 },
{ 69136, 10, -4 },
{ 61317, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 54465, 10, -4 },
{ 81136, 10, -4 },
{ 6001, 10, -3 },
{ 59497, 10, -4 },
{ 86168, 10, -4 },
{ 75349, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 33282, 10, -4 },
{ 43282, 10, -4 },
{ -14766, 10, -4 },
{ -6719, 10, -4 },
{ -16718, 10, -4 },
{ -1719, 10, -4 },
{ -11718, 10, -4 },
{ 1329, 10, -4 },
{ 3281, 10, -4 },
{ -24271, 10, -4 },
{ 13282, 10, -4 },
{ -1719, 10, -4 },
{ 10834, 10, -4 },
{ -11718, 10, -4 },
{ 18282, 10, -4 },
{ 18282, 10, -4 },
{ -31714, 10, -4 },
{ -26333, 10, -4 },
{ 28282, 10, -4 },
{ 28282, 10, -4 },
{ -41219, 10, -4 },
{ -35838, 10, -4 },
{ 33282, 10, -4 },
{ -43282, 10, -4 },
{ 28282, 10, -4 },
{ -6719, 10, -4 },
{ 1381, 10, -4 },
{ 8908, 10, -4 },
{ 16727, 10, -4 },
{ 1276, 10, -3 },
{ -14818, 10, -4 },
{ 15182, 10, -4 },
{ 15182, 10, -4 },
{ -30436, 10, -4 },
{ -21719, 10, -4 },
{ 31382, 10, -4 },
{ -45834, 10, -4 },
{ -37117, 10, -4 },
{ -49175, 10, -4 },
{ 33651, 10, -4 },
{ 25182, 10, -4 },
{ 22912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
10,
10,
12,
17,
18,
21,
22
},
aid2 {
7,
14,
7,
9,
12,
17,
18,
14,
21,
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 { 79, 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 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 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 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 '00000371E07B30000000000000000000000000000001000000003040
80000000000040010000001E00180000000C0CC1900633C082620400A802A6766402820C012122
0019A8006064D8082022C0999584200860D000C8C9871000000000000000000000000000000000
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-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyri
din-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-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyri
din-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-(3-methyl-1-phenyl-2H-pyraz
olo[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-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyri
din-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-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyri
din-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-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyri
din-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/C20H17N3O2/c1-13-19-16(14-8-9-17(24)18(12-14)25-2
)10-11-21-20(19)23(22-13)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b16-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BPVMYZMNKDHBNI-JQIJEIRASA-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 "331.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.4"
},
{
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"
},
{
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"
},
{
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 { 539, 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 "331.132076794"
}
},
count {
heavy-atom 25,
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
}
}
}