PC-Compounds ::= {
{
id {
id cid 774975
},
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
},
element {
o,
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,
2,
3,
4,
5,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19
},
aid2 {
4,
7,
12,
19,
11,
10,
6,
7,
10,
11,
12,
8,
9,
14,
11,
16,
13,
15,
15,
20,
17,
21,
22,
18,
23,
18,
24,
25,
26,
27,
28
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 43009, 10, -4 },
{ 29176, 10, -4 },
{ 4666, 10, -3 },
{ 33073, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 6426, 10, -3 },
{ 2, 10, 0 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 73321, 10, -4 },
{ 20574, 10, -4 },
{ 14643, 10, -4 },
{ 64188, 10, -4 },
{ 14643, 10, -4 },
{ 64188, 10, -4 },
{ 78678, 10, -4 },
{ 78678, 10, -4 },
{ 23736, 10, -4 },
{ 15241, 10, -4 },
{ 17413, 10, -4 }
},
y {
{ -22247, 10, -4 },
{ 17342, 10, -4 },
{ 16997, 10, -4 },
{ -22442, 10, -4 },
{ -8003, 10, -4 },
{ 1997, 10, -4 },
{ -13003, 10, -4 },
{ -8003, 10, -4 },
{ 1997, 10, -4 },
{ -1335, 10, -3 },
{ 6997, 10, -4 },
{ 7343, 10, -4 },
{ -8212, 10, -4 },
{ -1335, 10, -3 },
{ 2205, 10, -4 },
{ 7343, 10, -4 },
{ -8212, 10, -4 },
{ 2205, 10, -4 },
{ 22442, 10, -4 },
{ -11332, 10, -4 },
{ -1955, 10, -3 },
{ 5325, 10, -4 },
{ 13543, 10, -4 },
{ -11332, 10, -4 },
{ 5325, 10, -4 },
{ 27776, 10, -4 },
{ 25604, 10, -4 },
{ 17109, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
5,
5,
5,
6,
8,
8,
9,
10,
12,
13,
14,
16,
17
},
aid2 {
4,
7,
10,
6,
7,
10,
12,
9,
14,
16,
13,
15,
15,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 386, 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 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 '00000371C07230000000000000000000000000000001600000003060
C0000000000058C1F400001E00040000000C0C819E0232C6F0100400A903A47242008208002422
00289821366CDA0C26BE84B59B8031E066E01908E9C7FFC8F08E80400140001A00008080068000
340000000000000000'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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexad
eca-1(16),2,4,6,9,11,13-heptaen-8-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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexad
eca-1(16),2,4,6,9,11,13-heptaen-8-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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.0
13,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexad
eca-1(16),2,4,6,9,11,13-heptaen-8-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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexad
eca-1(16),2,4,6,9,11,13-heptaen-8-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 "10-methoxy-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexad
eca-1(16),2,4,6,9,11,13-heptaen-8-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/C15H9NO3/c1-18-11-7-6-10-12-13(11)14(17)8-4-2-3-5
-9(8)15(12)19-16-10/h2-7H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCRLYYQMRWSKIT-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 { 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 "251.058243149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H9NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "251.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1"
},
{
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 { 523, 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 "251.058243149"
}
},
count {
heavy-atom 19,
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
}
}
}