PC-Compounds ::= {
{
id {
id cid 54705718
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
13,
16,
37,
4,
8,
13,
5,
6,
7,
9,
10,
21,
22,
11,
23,
24,
9,
12,
15,
11,
25,
26,
27,
28,
16,
17,
14,
16,
19,
18,
29,
18,
30,
31,
20,
32,
33,
34,
35,
36
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
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,
33,
34,
35,
36,
37
},
conformers {
{
x {
{ 30366, 10, -4 },
{ 44638, 10, -4 },
{ 47967, 10, -4 },
{ 51057, 10, -4 },
{ 61057, 10, -4 },
{ 45711, 10, -4 },
{ 66404, 10, -4 },
{ 56057, 10, -4 },
{ 64147, 10, -4 },
{ 50849, 10, -4 },
{ 61265, 10, -4 },
{ 55128, 10, -4 },
{ 38387, 10, -4 },
{ 37218, 10, -4 },
{ 7271, 10, -3 },
{ 45646, 10, -4 },
{ 64165, 10, -4 },
{ 72719, 10, -4 },
{ 28068, 10, -4 },
{ 2, 10, 0 },
{ 40921, 10, -4 },
{ 41013, 10, -4 },
{ 71102, 10, -4 },
{ 71194, 10, -4 },
{ 5191, 10, -3 },
{ 45012, 10, -4 },
{ 67102, 10, -4 },
{ 60204, 10, -4 },
{ 78127, 10, -4 },
{ 6447, 10, -3 },
{ 7814, 10, -3 },
{ 23591, 10, -4 },
{ 31515, 10, -4 },
{ 23664, 10, -4 },
{ 14998, 10, -4 },
{ 16336, 10, -4 },
{ 38984, 10, -4 }
},
y {
{ 4654, 10, -4 },
{ -27739, 10, -4 },
{ 2772, 10, -4 },
{ 12283, 10, -4 },
{ 12283, 10, -4 },
{ 21222, 10, -4 },
{ 21222, 10, -4 },
{ -3106, 10, -4 },
{ 2772, 10, -4 },
{ 30283, 10, -4 },
{ 30283, 10, -4 },
{ -1348, 10, -3 },
{ -1317, 10, -4 },
{ -11668, 10, -4 },
{ -2537, 10, -4 },
{ -1779, 10, -3 },
{ -17937, 10, -4 },
{ -12613, 10, -4 },
{ -157, 10, -2 },
{ -9791, 10, -4 },
{ 25159, 10, -4 },
{ 17176, 10, -4 },
{ 17176, 10, -4 },
{ 25159, 10, -4 },
{ 36392, 10, -4 },
{ 32374, 10, -4 },
{ 32374, 10, -4 },
{ 36392, 10, -4 },
{ 48, 10, -3 },
{ -24129, 10, -4 },
{ -15621, 10, -4 },
{ -1999, 10, -3 },
{ -20853, 10, -4 },
{ -4789, 10, -4 },
{ -6127, 10, -4 },
{ -14793, 10, -4 },
{ -30283, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
5,
8,
8,
9,
12,
12,
13,
14,
15,
17
},
aid2 {
4,
8,
13,
5,
9,
9,
12,
15,
16,
17,
14,
16,
18,
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 { 47, 10, 1 }
},
{
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 '00000371E07A30000000000000000000000000000001600000003060
8000000000005881F000001E00000800000C0C819E0032C0F30C1200A803257254008280202120
20089821304CD80826F2C0919184700866C401C8D90790C0F00E80000200000200000000040000
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-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10(15)-pentaen-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-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10(15)-pentaen-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-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.0
10,15]hexadeca-3,5,7,9(16),10(15)-pentaen-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-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10(15)-pentaen-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-ethyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10(15)-pentaen-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-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-3,5,7,9(16),10(15)-pentaen-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/C17H17NO2/c1-2-10-16(19)13-8-5-7-12-11-6-3-4-9-14
(11)18(15(12)13)17(10)20/h5,7-8,19H,2-4,6,9H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HXBVHLDFDQAYNY-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 { 35, 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 "267.125928785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "267.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)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 "267.125928785"
}
},
count {
heavy-atom 20,
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
}
}
}