PC-Compounds ::= {
{
id {
id cid 54705717
},
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,
38,
39,
40,
41,
42,
43
},
element {
o,
o,
n,
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,
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,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
13,
15,
40,
4,
8,
13,
5,
6,
7,
9,
10,
23,
24,
11,
25,
26,
9,
12,
16,
11,
27,
28,
29,
30,
15,
18,
14,
15,
17,
19,
31,
20,
32,
33,
19,
34,
35,
21,
36,
37,
22,
38,
39,
41,
42,
43
},
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,
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,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 33616, 10, -4 },
{ 47889, 10, -4 },
{ 51218, 10, -4 },
{ 54308, 10, -4 },
{ 64308, 10, -4 },
{ 48961, 10, -4 },
{ 69655, 10, -4 },
{ 59308, 10, -4 },
{ 67398, 10, -4 },
{ 541, 10, -2 },
{ 64516, 10, -4 },
{ 58379, 10, -4 },
{ 41638, 10, -4 },
{ 40469, 10, -4 },
{ 48896, 10, -4 },
{ 75961, 10, -4 },
{ 31318, 10, -4 },
{ 67416, 10, -4 },
{ 7597, 10, -3 },
{ 30235, 10, -4 },
{ 21084, 10, -4 },
{ 2, 10, 0 },
{ 44171, 10, -4 },
{ 44264, 10, -4 },
{ 74353, 10, -4 },
{ 74445, 10, -4 },
{ 55161, 10, -4 },
{ 48263, 10, -4 },
{ 70353, 10, -4 },
{ 63455, 10, -4 },
{ 81377, 10, -4 },
{ 29842, 10, -4 },
{ 25132, 10, -4 },
{ 67721, 10, -4 },
{ 81391, 10, -4 },
{ 31711, 10, -4 },
{ 36421, 10, -4 },
{ 19607, 10, -4 },
{ 14897, 10, -4 },
{ 52919, 10, -4 },
{ 13836, 10, -4 },
{ 19328, 10, -4 },
{ 26164, 10, -4 }
},
y {
{ 9319, 10, -4 },
{ -23074, 10, -4 },
{ 7438, 10, -4 },
{ 16948, 10, -4 },
{ 16948, 10, -4 },
{ 25888, 10, -4 },
{ 25888, 10, -4 },
{ 156, 10, -3 },
{ 7438, 10, -4 },
{ 34949, 10, -4 },
{ 34949, 10, -4 },
{ -8815, 10, -4 },
{ 3348, 10, -4 },
{ -7002, 10, -4 },
{ -13125, 10, -4 },
{ 2128, 10, -4 },
{ -11034, 10, -4 },
{ -13271, 10, -4 },
{ -7947, 10, -4 },
{ -20975, 10, -4 },
{ -25008, 10, -4 },
{ -34949, 10, -4 },
{ 29824, 10, -4 },
{ 21842, 10, -4 },
{ 21842, 10, -4 },
{ 29824, 10, -4 },
{ 41057, 10, -4 },
{ 37039, 10, -4 },
{ 37039, 10, -4 },
{ 41057, 10, -4 },
{ 5146, 10, -4 },
{ -5013, 10, -4 },
{ -11443, 10, -4 },
{ -19464, 10, -4 },
{ -10956, 10, -4 },
{ -26997, 10, -4 },
{ -20567, 10, -4 },
{ -18986, 10, -4 },
{ -25416, 10, -4 },
{ -26699, 10, -4 },
{ -34277, 10, -4 },
{ -41112, 10, -4 },
{ -3562, 10, -3 }
},
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,
16,
18
},
aid2 {
4,
8,
13,
5,
9,
9,
12,
16,
15,
18,
14,
15,
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 { 498, 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 3
},
{
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
20089821304CD80826F2C0919184700866C401C8D90798C8F00E80000200000200000000040000
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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-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/C19H21NO2/c1-2-3-7-15-18(21)14-10-6-9-13-12-8-4-5
-11-16(12)20(17(13)14)19(15)22/h6,9-10,21H,2-5,7-8,11H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXJZVXIKATXZAG-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 { 46, 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 "295.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1=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 "CCCCC1=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 "295.157228913"
}
},
count {
heavy-atom 22,
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
}
}
}