PC-Compounds ::= {
{
id {
id cid 54687624
},
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
},
element {
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18
},
aid2 {
11,
27,
9,
4,
6,
9,
5,
8,
7,
10,
7,
12,
13,
11,
14,
15,
16,
19,
15,
17,
20,
18,
21,
16,
22,
23,
24,
18,
25,
26
},
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,
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
},
conformers {
{
x {
{ 34273, 10, -4 },
{ 2, 10, 0 },
{ 37602, 10, -4 },
{ 45692, 10, -4 },
{ 53782, 10, -4 },
{ 40692, 10, -4 },
{ 50692, 10, -4 },
{ 44763, 10, -4 },
{ 28022, 10, -4 },
{ 62345, 10, -4 },
{ 3528, 10, -3 },
{ 35345, 10, -4 },
{ 56038, 10, -4 },
{ 53799, 10, -4 },
{ 26853, 10, -4 },
{ 62353, 10, -4 },
{ 40484, 10, -4 },
{ 509, 10, -2 },
{ 67761, 10, -4 },
{ 29146, 10, -4 },
{ 62238, 10, -4 },
{ 54104, 10, -4 },
{ 21179, 10, -4 },
{ 67774, 10, -4 },
{ 37363, 10, -4 },
{ 54021, 10, -4 },
{ 28619, 10, -4 }
},
y {
{ -27739, 10, -4 },
{ 4654, 10, -4 },
{ 2772, 10, -4 },
{ -3106, 10, -4 },
{ 2772, 10, -4 },
{ 12283, 10, -4 },
{ 12283, 10, -4 },
{ -1348, 10, -3 },
{ -1317, 10, -4 },
{ -2537, 10, -4 },
{ -1779, 10, -3 },
{ 21222, 10, -4 },
{ 21222, 10, -4 },
{ -17937, 10, -4 },
{ -11668, 10, -4 },
{ -12613, 10, -4 },
{ 30283, 10, -4 },
{ 30283, 10, -4 },
{ 48, 10, -3 },
{ 21151, 10, -4 },
{ 21151, 10, -4 },
{ -24129, 10, -4 },
{ -14168, 10, -4 },
{ -15621, 10, -4 },
{ 3564, 10, -3 },
{ 3564, 10, -3 },
{ -30283, 10, -4 }
},
style {
annotation {
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,
11,
12,
13,
14,
17
},
aid2 {
4,
6,
9,
5,
8,
7,
10,
7,
12,
13,
11,
14,
15,
16,
15,
17,
18,
16,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 417, 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 0
},
{
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 '00000371C07230000000000000000000000000000001600000003060
8000000000005881FC00001E00000800000C0C819E0030C0F30C1200A803257254008280202122
20089820306CD80826E2C0919184700866C401C8D90790C0F00E80000200000200000000040000
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-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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-hydroxy-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-hydroxy-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-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-oxidanyl-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-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/C15H9NO2/c17-13-8-14(18)16-12-7-2-1-4-9(12)10-5-3
-6-11(13)15(10)16/h1-8,17H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WAUSMTNXPUNZOO-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 { 28, 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 "235.063328530"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H9NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "235.24"
},
{
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=C2C(=C1)C3=C4N2C(=O)C=C(C4=CC=C3)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=C2C(=C1)C3=C4N2C(=O)C=C(C4=CC=C3)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 "235.063328530"
}
},
count {
heavy-atom 18,
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
}
}
}