PC-Compounds ::= {
{
id {
id cid 54679649
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
11,
29,
10,
20,
5,
7,
10,
6,
9,
8,
13,
8,
15,
16,
11,
14,
12,
12,
20,
17,
22,
17,
23,
18,
24,
19,
25,
26,
19,
27,
28,
21,
30,
31,
32
},
order {
single,
single,
double,
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,
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
},
conformers {
{
x {
{ 44638, 10, -4 },
{ 30366, 10, -4 },
{ 2, 10, 0 },
{ 47967, 10, -4 },
{ 56057, 10, -4 },
{ 64147, 10, -4 },
{ 51057, 10, -4 },
{ 61057, 10, -4 },
{ 55128, 10, -4 },
{ 38387, 10, -4 },
{ 45646, 10, -4 },
{ 37218, 10, -4 },
{ 7271, 10, -3 },
{ 64165, 10, -4 },
{ 45711, 10, -4 },
{ 66404, 10, -4 },
{ 72719, 10, -4 },
{ 50849, 10, -4 },
{ 61265, 10, -4 },
{ 28068, 10, -4 },
{ 26984, 10, -4 },
{ 78127, 10, -4 },
{ 6447, 10, -3 },
{ 39511, 10, -4 },
{ 72604, 10, -4 },
{ 7814, 10, -3 },
{ 47728, 10, -4 },
{ 64386, 10, -4 },
{ 49668, 10, -4 },
{ 2082, 10, -3 },
{ 26312, 10, -4 },
{ 33147, 10, -4 }
},
y {
{ -27199, 10, -4 },
{ 5195, 10, -4 },
{ -925, 10, -3 },
{ 3313, 10, -4 },
{ -2565, 10, -4 },
{ 3313, 10, -4 },
{ 12824, 10, -4 },
{ 12824, 10, -4 },
{ -1294, 10, -3 },
{ -776, 10, -4 },
{ -1725, 10, -3 },
{ -11127, 10, -4 },
{ -1997, 10, -4 },
{ -17396, 10, -4 },
{ 21763, 10, -4 },
{ 21763, 10, -4 },
{ -12072, 10, -4 },
{ 30824, 10, -4 },
{ 30824, 10, -4 },
{ -15159, 10, -4 },
{ -251, 10, -2 },
{ 1021, 10, -4 },
{ -23589, 10, -4 },
{ 21691, 10, -4 },
{ 21691, 10, -4 },
{ -15081, 10, -4 },
{ 36181, 10, -4 },
{ 36181, 10, -4 },
{ -30824, 10, -4 },
{ -24428, 10, -4 },
{ -31264, 10, -4 },
{ -25772, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
13,
14,
15,
16,
18
},
aid2 {
5,
7,
10,
6,
9,
8,
13,
8,
15,
16,
11,
14,
12,
12,
17,
17,
18,
19,
19
}
}
}
}
}
},
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 { 538, 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 3
},
{
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
8000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803A57254008280202122
20089821306CD80826FAC8919184700866C401C8D90790C0F00E80000200000200000000040000
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 "3-acetyl-4-hydroxy-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 "3-acetyl-4-hydroxy-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 "3-acetyl-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 "3-acetyl-4-hydroxy-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 "3-ethanoyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]h
exadeca-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 "3-acetyl-4-hydroxy-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/C17H11NO3/c1-9(19)14-16(20)12-7-4-6-11-10-5-2-3-8
-13(10)18(15(11)12)17(14)21/h2-8,20H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFPLORGHQILCHR-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 { 33, 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 "277.07389321"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H11NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "277.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)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 { 593, 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 "277.07389321"
}
},
count {
heavy-atom 21,
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
}
}
}