PC-Compounds ::= {
{
id {
id cid 54697918
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
11,
34,
9,
4,
6,
9,
5,
8,
7,
12,
7,
14,
15,
11,
13,
10,
11,
17,
16,
25,
16,
26,
18,
27,
19,
28,
29,
20,
21,
19,
30,
31,
22,
32,
23,
33,
24,
35,
24,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
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
}
},
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
},
conformers {
{
x {
{ 54293, 10, -4 },
{ 37504, 10, -4 },
{ 54803, 10, -4 },
{ 62893, 10, -4 },
{ 70983, 10, -4 },
{ 57893, 10, -4 },
{ 67893, 10, -4 },
{ 63822, 10, -4 },
{ 4624, 10, -3 },
{ 46232, 10, -4 },
{ 54786, 10, -4 },
{ 80563, 10, -4 },
{ 73305, 10, -4 },
{ 52546, 10, -4 },
{ 7324, 10, -3 },
{ 81732, 10, -4 },
{ 37488, 10, -4 },
{ 57685, 10, -4 },
{ 68101, 10, -4 },
{ 37318, 10, -4 },
{ 28914, 10, -4 },
{ 28574, 10, -4 },
{ 2017, 10, -3 },
{ 2, 10, 0 },
{ 85537, 10, -4 },
{ 73929, 10, -4 },
{ 46347, 10, -4 },
{ 79439, 10, -4 },
{ 87406, 10, -4 },
{ 54564, 10, -4 },
{ 71222, 10, -4 },
{ 42634, 10, -4 },
{ 29019, 10, -4 },
{ 59503, 10, -4 },
{ 28469, 10, -4 },
{ 14854, 10, -4 },
{ 14579, 10, -4 }
},
y {
{ -26908, 10, -4 },
{ 3346, 10, -4 },
{ 3789, 10, -4 },
{ -2089, 10, -4 },
{ 3789, 10, -4 },
{ 13299, 10, -4 },
{ 13299, 10, -4 },
{ -12464, 10, -4 },
{ -1521, 10, -4 },
{ -11596, 10, -4 },
{ -1692, 10, -3 },
{ -301, 10, -4 },
{ -16774, 10, -4 },
{ 22239, 10, -4 },
{ 22239, 10, -4 },
{ -10651, 10, -4 },
{ -16449, 10, -4 },
{ 313, 10, -2 },
{ 313, 10, -2 },
{ -26447, 10, -4 },
{ -11302, 10, -4 },
{ -313, 10, -2 },
{ -16155, 10, -4 },
{ -26153, 10, -4 },
{ 3401, 10, -4 },
{ -22942, 10, -4 },
{ 22167, 10, -4 },
{ 22167, 10, -4 },
{ -13151, 10, -4 },
{ 36657, 10, -4 },
{ 36657, 10, -4 },
{ -29638, 10, -4 },
{ -5103, 10, -4 },
{ -30269, 10, -4 },
{ -37499, 10, -4 },
{ -12964, 10, -4 },
{ -29162, 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,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
12,
13,
14,
15,
17,
17,
18,
20,
21,
22,
23
},
aid2 {
4,
6,
9,
5,
8,
7,
12,
7,
14,
15,
11,
13,
10,
11,
16,
16,
18,
19,
20,
21,
19,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 562, 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 2
},
{
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 1
},
{
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 '00000371C07A30000000000000000000000000000001600000003060
C100000000005881FC00001E00000800000C0C819E0030C0F30C1200A803257254008280202122
20089821306CD80826F2C0959184700866C401C8D90798C8F08E80000200000200000000040000
040000000000000000'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 "4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.
010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-oxidanyl-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hex
adeca-3,5,7,9(16),10,12,14-heptaen-2-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 "4-hydroxy-3-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-2-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/C21H13NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)
22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h1-12,23H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AWYXUZHAOIWLOY-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 { 45, 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 "311.094628657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H13NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "311.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O"
},
{
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 { 422, 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 "311.094628657"
}
},
count {
heavy-atom 24,
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
}
}
}