PC-Compounds ::= {
{
id {
id cid 54693055
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
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,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
16,
51,
15,
4,
12,
15,
9,
11,
6,
7,
28,
29,
8,
30,
31,
15,
16,
10,
32,
33,
13,
19,
14,
34,
35,
16,
20,
13,
21,
22,
17,
36,
37,
18,
38,
39,
24,
40,
41,
23,
42,
23,
43,
25,
44,
26,
45,
46,
27,
47,
48,
26,
49,
50,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 7751, 10, -3 },
{ 63237, 10, -4 },
{ 80838, 10, -4 },
{ 88928, 10, -4 },
{ 60939, 10, -4 },
{ 59855, 10, -4 },
{ 7009, 10, -3 },
{ 50704, 10, -4 },
{ 97019, 10, -4 },
{ 4962, 10, -3 },
{ 88, 10, -1 },
{ 83928, 10, -4 },
{ 93928, 10, -4 },
{ 40469, 10, -4 },
{ 71258, 10, -4 },
{ 78517, 10, -4 },
{ 39386, 10, -4 },
{ 30235, 10, -4 },
{ 105582, 10, -4 },
{ 97036, 10, -4 },
{ 78582, 10, -4 },
{ 99275, 10, -4 },
{ 10559, 10, -3 },
{ 29151, 10, -4 },
{ 8372, 10, -3 },
{ 94137, 10, -4 },
{ 2, 10, 0 },
{ 59462, 10, -4 },
{ 54752, 10, -4 },
{ 61332, 10, -4 },
{ 66042, 10, -4 },
{ 49227, 10, -4 },
{ 44518, 10, -4 },
{ 51097, 10, -4 },
{ 55807, 10, -4 },
{ 38993, 10, -4 },
{ 34283, 10, -4 },
{ 40862, 10, -4 },
{ 45572, 10, -4 },
{ 28758, 10, -4 },
{ 24048, 10, -4 },
{ 110998, 10, -4 },
{ 97341, 10, -4 },
{ 72382, 10, -4 },
{ 105475, 10, -4 },
{ 111011, 10, -4 },
{ 30628, 10, -4 },
{ 35338, 10, -4 },
{ 806, 10, -2 },
{ 97257, 10, -4 },
{ 8254, 10, -3 },
{ 175, 10, -2 },
{ 14326, 10, -4 },
{ 225, 10, -2 }
},
y {
{ -7085, 10, -4 },
{ 25309, 10, -4 },
{ 23427, 10, -4 },
{ 17549, 10, -4 },
{ 4955, 10, -4 },
{ -4986, 10, -4 },
{ 8987, 10, -4 },
{ -9018, 10, -4 },
{ 23427, 10, -4 },
{ -18959, 10, -4 },
{ 7175, 10, -4 },
{ 32938, 10, -4 },
{ 32938, 10, -4 },
{ -22991, 10, -4 },
{ 19338, 10, -4 },
{ 2865, 10, -4 },
{ -32932, 10, -4 },
{ -36965, 10, -4 },
{ 18118, 10, -4 },
{ 2718, 10, -4 },
{ 41877, 10, -4 },
{ 41877, 10, -4 },
{ 8042, 10, -4 },
{ -46906, 10, -4 },
{ 50938, 10, -4 },
{ 50938, 10, -4 },
{ -50938, 10, -4 },
{ 10977, 10, -4 },
{ 4546, 10, -4 },
{ -11008, 10, -4 },
{ -4577, 10, -4 },
{ -2997, 10, -4 },
{ -9427, 10, -4 },
{ -24981, 10, -4 },
{ -18551, 10, -4 },
{ -1697, 10, -3 },
{ -234, 10, -2 },
{ -38954, 10, -4 },
{ -32524, 10, -4 },
{ -30943, 10, -4 },
{ -37373, 10, -4 },
{ 21135, 10, -4 },
{ -3475, 10, -4 },
{ 41806, 10, -4 },
{ 41806, 10, -4 },
{ 5034, 10, -4 },
{ -52927, 10, -4 },
{ -46497, 10, -4 },
{ 56295, 10, -4 },
{ 56295, 10, -4 },
{ -10709, 10, -4 },
{ -45264, 10, -4 },
{ -53438, 10, -4 },
{ -56612, 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,
7,
7,
9,
9,
11,
11,
12,
12,
13,
19,
20,
21,
22,
25
},
aid2 {
4,
12,
15,
9,
11,
15,
16,
13,
19,
16,
20,
13,
21,
22,
23,
23,
25,
26,
26
}
}
}
}
}
},
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 { 569, 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 8
},
{
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 "4-hydroxy-3-nonyl-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 "4-hydroxy-3-nonyl-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 "4-hydroxy-3-nonyl-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 "4-hydroxy-3-nonyl-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-nonyl-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 "4-hydroxy-3-nonyl-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/C24H27NO2/c1-2-3-4-5-6-7-8-13-20-23(26)19-15-11-1
4-18-17-12-9-10-16-21(17)25(22(18)19)24(20)27/h9-12,14-16,26H,2-8,13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OHZPVUSPEBPCOA-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 { 74, 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 "361.204179104"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCC1=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 "CCCCCCCCCC1=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 "361.204179104"
}
},
count {
heavy-atom 27,
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
}
}
}