PC-Compounds ::= {
{
id {
id cid 15945679
},
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
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
11,
5,
6,
12,
15,
21,
16,
22,
7,
9,
25,
8,
10,
26,
8,
27,
28,
29,
30,
11,
13,
11,
14,
31,
32,
33,
15,
34,
16,
35,
17,
18,
19,
36,
20,
37,
23,
38,
24,
39,
23,
40,
24,
41,
42,
43
},
order {
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 7,
bottom 9,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 8,
bottom 10,
below 26,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 5,
lbottom 11,
right 13,
rtop 34,
rbottom 15,
parity opposite,
type planar
},
planar {
left 10,
ltop 6,
lbottom 11,
right 14,
rtop 35,
rbottom 16,
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
},
conformers {
{
x {
{ 43711, 10, -4 },
{ 68831, 10, -4 },
{ 36059, 10, -4 },
{ 53616, 10, -4 },
{ 76197, 10, -4 },
{ 73609, 10, -4 },
{ 90186, 10, -4 },
{ 87598, 10, -4 },
{ 55865, 10, -4 },
{ 61399, 10, -4 },
{ 53108, 10, -4 },
{ 63831, 10, -4 },
{ 49708, 10, -4 },
{ 61748, 10, -4 },
{ 39805, 10, -4 },
{ 53267, 10, -4 },
{ 33649, 10, -4 },
{ 44438, 10, -4 },
{ 23746, 10, -4 },
{ 35957, 10, -4 },
{ 26157, 10, -4 },
{ 45136, 10, -4 },
{ 2, 10, 0 },
{ 36306, 10, -4 },
{ 79891, 10, -4 },
{ 74437, 10, -4 },
{ 96126, 10, -4 },
{ 92136, 10, -4 },
{ 85649, 10, -4 },
{ 93538, 10, -4 },
{ 692, 10, -2 },
{ 60731, 10, -4 },
{ 58462, 10, -4 },
{ 52031, 10, -4 },
{ 67222, 10, -4 },
{ 35971, 10, -4 },
{ 44221, 10, -4 },
{ 19929, 10, -4 },
{ 30483, 10, -4 },
{ 23834, 10, -4 },
{ 45352, 10, -4 },
{ 1386, 10, -3 },
{ 31048, 10, -4 }
},
y {
{ -936, 10, -4 },
{ 25034, 10, -4 },
{ 9313, 10, -4 },
{ -28395, 10, -4 },
{ 15208, 10, -4 },
{ 5549, 10, -4 },
{ 1012, 10, -3 },
{ 46, 10, -3 },
{ 12096, 10, -4 },
{ -3108, 10, -4 },
{ 2484, 10, -4 },
{ 33694, 10, -4 },
{ 19977, 10, -4 },
{ -13102, 10, -4 },
{ 18585, 10, -4 },
{ -18401, 10, -4 },
{ 26465, 10, -4 },
{ -13706, 10, -4 },
{ 25073, 10, -4 },
{ -19006, 10, -4 },
{ 7921, 10, -4 },
{ -33694, 10, -4 },
{ 15801, 10, -4 },
{ -29, 10, -1 },
{ 20188, 10, -4 },
{ -596, 10, -4 },
{ 8342, 10, -4 },
{ 16005, 10, -4 },
{ -5425, 10, -4 },
{ -1317, 10, -4 },
{ 36794, 10, -4 },
{ 39064, 10, -4 },
{ 30594, 10, -4 },
{ 25725, 10, -4 },
{ -16013, 10, -4 },
{ 32214, 10, -4 },
{ -751, 10, -3 },
{ 29959, 10, -4 },
{ -16095, 10, -4 },
{ 2173, 10, -4 },
{ -3989, 10, -3 },
{ 14939, 10, -4 },
{ -32285, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
6,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
15,
21,
16,
22,
7,
8,
17,
18,
19,
20,
23,
24,
23,
24
}
}
}
}
}
},
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 { 507, 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 0
},
{
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 '00000371E07B20000000000000000000000000000001600000002C58
B000060000000001E000001E00000000000C2CC196043E8093081000A803B47744008280203102
2008D8213864D80820FAC09191842008608000C8C9871888008000000000000000000000000000
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 "(2Z,4Z)-8-methyl-2,4-bis(2-pyridylmethylene)-8-azabicyclo[
3.2.1]octan-3-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 "(2Z,4Z)-8-methyl-2,4-bis(2-pyridinylmethylidene)-8-azabicy
clo[3.2.1]octan-3-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 "(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethyli
dene)-8-azabicyclo[3.2.1]octan-3-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 "(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabic
yclo[3.2.1]octan-3-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 "(2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabic
yclo[3.2.1]octan-3-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 "(2Z,4Z)-8-methyl-2,4-bis(2-pyridylmethylene)-8-azabicyclo[
3.2.1]octan-3-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/C20H19N3O/c1-23-18-8-9-19(23)17(13-15-7-3-5-11-22
-15)20(24)16(18)12-14-6-2-4-10-21-14/h2-7,10-13,18-19H,8-9H2,1H3/b16-12-,17-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JMGRVFAALAEULJ-MCOFMCJXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "317.152812238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC1C(=CC3=CC=CC=N3)C(=O)C2=CC4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2/C(=C/C3=CC=CC=N3)/C(=O)/C(=C\C4=CC=CC=N4)/C1CC2"
},
{
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 { 461, 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 "317.152812238"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}