PC-Compounds ::= {
{
id {
id cid 54689677
},
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,
44,
45
},
element {
o,
o,
n,
c,
c,
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,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
13,
42,
12,
4,
9,
12,
6,
7,
8,
12,
13,
10,
16,
13,
17,
11,
25,
26,
10,
18,
19,
14,
27,
28,
15,
29,
30,
21,
31,
32,
20,
33,
20,
34,
22,
35,
23,
36,
37,
24,
38,
39,
23,
40,
41,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 58124, 10, -4 },
{ 43851, 10, -4 },
{ 61453, 10, -4 },
{ 69543, 10, -4 },
{ 50704, 10, -4 },
{ 77633, 10, -4 },
{ 68614, 10, -4 },
{ 41553, 10, -4 },
{ 64543, 10, -4 },
{ 74543, 10, -4 },
{ 40469, 10, -4 },
{ 51873, 10, -4 },
{ 59131, 10, -4 },
{ 31318, 10, -4 },
{ 30235, 10, -4 },
{ 86196, 10, -4 },
{ 7765, 10, -3 },
{ 59196, 10, -4 },
{ 79889, 10, -4 },
{ 86204, 10, -4 },
{ 21084, 10, -4 },
{ 64335, 10, -4 },
{ 74751, 10, -4 },
{ 2, 10, 0 },
{ 40076, 10, -4 },
{ 35366, 10, -4 },
{ 41946, 10, -4 },
{ 46656, 10, -4 },
{ 29842, 10, -4 },
{ 25132, 10, -4 },
{ 31711, 10, -4 },
{ 36421, 10, -4 },
{ 91612, 10, -4 },
{ 77956, 10, -4 },
{ 52997, 10, -4 },
{ 86089, 10, -4 },
{ 91626, 10, -4 },
{ 19607, 10, -4 },
{ 14897, 10, -4 },
{ 61214, 10, -4 },
{ 77872, 10, -4 },
{ 63154, 10, -4 },
{ 13836, 10, -4 },
{ 19328, 10, -4 },
{ 26164, 10, -4 }
},
y {
{ -16087, 10, -4 },
{ 16306, 10, -4 },
{ 14424, 10, -4 },
{ 8547, 10, -4 },
{ -15, 10, -4 },
{ 14424, 10, -4 },
{ -1828, 10, -4 },
{ -4048, 10, -4 },
{ 23935, 10, -4 },
{ 23935, 10, -4 },
{ -13989, 10, -4 },
{ 10335, 10, -4 },
{ -6138, 10, -4 },
{ -18021, 10, -4 },
{ -27962, 10, -4 },
{ 9115, 10, -4 },
{ -6285, 10, -4 },
{ 32874, 10, -4 },
{ 32874, 10, -4 },
{ -961, 10, -4 },
{ -31994, 10, -4 },
{ 41935, 10, -4 },
{ 41935, 10, -4 },
{ -41935, 10, -4 },
{ 1974, 10, -4 },
{ -4456, 10, -4 },
{ -2001, 10, -3 },
{ -1358, 10, -3 },
{ -11999, 10, -4 },
{ -1843, 10, -3 },
{ -33984, 10, -4 },
{ -27553, 10, -4 },
{ 12132, 10, -4 },
{ -12477, 10, -4 },
{ 32803, 10, -4 },
{ 32803, 10, -4 },
{ -3969, 10, -4 },
{ -25972, 10, -4 },
{ -32403, 10, -4 },
{ 47293, 10, -4 },
{ 47293, 10, -4 },
{ -19712, 10, -4 },
{ -41263, 10, -4 },
{ -48099, 10, -4 },
{ -42607, 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,
7,
9,
9,
10,
16,
17,
18,
19,
22
},
aid2 {
4,
9,
12,
6,
7,
12,
13,
10,
16,
13,
17,
10,
18,
19,
20,
20,
22,
23,
23
}
}
}
}
}
},
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 { 526, 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 5
},
{
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
8000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803257254008280202122
20089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000
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-hexyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-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-hexyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-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-hexyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.0
10,15]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-hexyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-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-hexyl-4-oxidanyl-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-hexyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexad
eca-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/C21H21NO2/c1-2-3-4-5-10-17-20(23)16-12-8-11-15-14
-9-6-7-13-18(14)22(19(15)16)21(17)24/h6-9,11-13,23H,2-5,10H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYNIAVHLYAUTNI-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 { 58, 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 "319.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC1=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 "CCCCCCC1=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 { 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 "319.157228913"
}
},
count {
heavy-atom 24,
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
}
}
}