PC-Compounds ::= {
{
id {
id cid 10431286
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
6,
11,
15,
50,
17,
21,
22,
5,
6,
7,
31,
8,
10,
32,
13,
14,
9,
33,
34,
11,
15,
12,
35,
36,
12,
37,
18,
19,
38,
39,
40,
41,
42,
43,
16,
17,
20,
18,
44,
45,
46,
47,
21,
24,
25,
23,
48,
49,
26,
51,
52,
27,
53,
28,
54,
29,
55,
56,
28,
57,
58,
30,
59,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
}
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 78582, 10, -4 },
{ 96063, 10, -4 },
{ 62712, 10, -4 },
{ 96583, 10, -4 },
{ 96503, 10, -4 },
{ 87562, 10, -4 },
{ 105937, 10, -4 },
{ 87403, 10, -4 },
{ 115334, 10, -4 },
{ 105771, 10, -4 },
{ 78742, 10, -4 },
{ 11525, 10, -3 },
{ 82529, 10, -4 },
{ 92529, 10, -4 },
{ 87403, 10, -4 },
{ 78742, 10, -4 },
{ 70082, 10, -4 },
{ 70082, 10, -4 },
{ 123852, 10, -4 },
{ 7665, 10, -3 },
{ 66763, 10, -4 },
{ 52927, 10, -4 },
{ 46249, 10, -4 },
{ 82858, 10, -4 },
{ 62398, 10, -4 },
{ 36464, 10, -4 },
{ 78711, 10, -4 },
{ 68412, 10, -4 },
{ 29785, 10, -4 },
{ 2, 10, 0 },
{ 9655, 10, -3 },
{ 96339, 10, -4 },
{ 10991, 10, -3 },
{ 101928, 10, -4 },
{ 121434, 10, -4 },
{ 117469, 10, -4 },
{ 105652, 10, -4 },
{ 87886, 10, -4 },
{ 79408, 10, -4 },
{ 77172, 10, -4 },
{ 9791, 10, -3 },
{ 95608, 10, -4 },
{ 87148, 10, -4 },
{ 64713, 10, -4 },
{ 12069, 10, -3 },
{ 129185, 10, -4 },
{ 127014, 10, -4 },
{ 5524, 10, -3 },
{ 47663, 10, -4 },
{ 96063, 10, -4 },
{ 43936, 10, -4 },
{ 51512, 10, -4 },
{ 89017, 10, -4 },
{ 56224, 10, -4 },
{ 38776, 10, -4 },
{ 312, 10, -2 },
{ 8237, 10, -3 },
{ 65864, 10, -4 },
{ 27472, 10, -4 },
{ 35049, 10, -4 },
{ 21279, 10, -4 },
{ 13933, 10, -4 },
{ 18721, 10, -4 }
},
y {
{ 22513, 10, -4 },
{ -7902, 10, -4 },
{ -9573, 10, -4 },
{ 22582, 10, -4 },
{ 12166, 10, -4 },
{ 2779, 10, -3 },
{ 28079, 10, -4 },
{ 7098, 10, -4 },
{ 22654, 10, -4 },
{ 6525, 10, -4 },
{ 12098, 10, -4 },
{ 11805, 10, -4 },
{ 36431, 10, -4 },
{ 3647, 10, -3 },
{ -2902, 10, -4 },
{ -7902, 10, -4 },
{ -2902, 10, -4 },
{ 7098, 10, -4 },
{ 6705, 10, -4 },
{ -17621, 10, -4 },
{ -18651, 10, -4 },
{ -7511, 10, -4 },
{ -14954, 10, -4 },
{ -25908, 10, -4 },
{ -28041, 10, -4 },
{ -12892, 10, -4 },
{ -35396, 10, -4 },
{ -3647, 10, -3 },
{ -20335, 10, -4 },
{ -18273, 10, -4 },
{ 31082, 10, -4 },
{ 3668, 10, -4 },
{ 32839, 10, -4 },
{ 32808, 10, -4 },
{ 21546, 10, -4 },
{ 28475, 10, -4 },
{ 326, 10, -4 },
{ 39552, 10, -4 },
{ 41788, 10, -4 },
{ 3331, 10, -3 },
{ 3339, 10, -3 },
{ 41851, 10, -4 },
{ 39549, 10, -4 },
{ 10198, 10, -4 },
{ 1372, 10, -4 },
{ 3543, 10, -4 },
{ 12038, 10, -4 },
{ -1759, 10, -4 },
{ -4235, 10, -4 },
{ -14102, 10, -4 },
{ -20707, 10, -4 },
{ -1823, 10, -3 },
{ -25194, 10, -4 },
{ -28612, 10, -4 },
{ -7139, 10, -4 },
{ -9615, 10, -4 },
{ -40401, 10, -4 },
{ -42122, 10, -4 },
{ -26088, 10, -4 },
{ -23611, 10, -4 },
{ -12206, 10, -4 },
{ -16994, 10, -4 },
{ -2434, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
8,
8,
11,
15,
16,
16,
17,
20,
20,
21,
24,
25,
27
},
aid2 {
17,
21,
31,
32,
11,
15,
18,
16,
17,
20,
18,
21,
24,
25,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 657, 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 4
},
{
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 '00000371F07A30000000000000000000000000000001600000003460
8100000000005891FC00001E00000800000D4CC19E0432C6F30C1600A003246244008288202122
2008D8203E6C980C27E2C6B19B867828E7C01DC8F807B0F0FF0EA800020A000A00005000041400
140000000000000000'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 "(16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentac
yclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
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 "(16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentac
yclo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
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 "(16R,21R)-15,15,19-trimethyl-10-pentyl-14-ox
a-10-azapentacyclo[11.8.0.03,11.04,9.016,21]h
enicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
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 "(16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentac
yclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
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 "(16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentac
yclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
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 "(16R,21R)-10-amyl-15,15,19-trimethyl-14-oxa-10-azapentacyc
lo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),2,4,6,8,11,19-heptaen-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33NO2/c1-5-6-9-14-28-21-11-8-7-10-18(21)24-22
(28)16-23-25(26(24)29)19-15-17(2)12-13-20(19)27(3,4)30-23/h7-8,10-11,15-16,19-
20,29H,5-6,9,12-14H2,1-4H3/t19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VDJUAFPNHZRTNL-WOJBJXKFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "403.251129295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1C2=CC=CC=C2C3=C(C4=C(C=C31)OC(C5C4C=C(CC5)C)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1C2=CC=CC=C2C3=C(C4=C(C=C31)OC([C@H]5[C@H]4C=C(CC5)C
)(C)C)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 { 344, 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 "403.251129295"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}