PC-Compounds ::= {
{
id {
id cid 11725766
},
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
},
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26
},
aid2 {
8,
52,
3,
23,
26,
5,
8,
10,
16,
6,
12,
27,
7,
14,
28,
9,
11,
29,
13,
20,
15,
17,
21,
11,
30,
31,
32,
33,
13,
34,
35,
36,
37,
18,
38,
39,
18,
19,
40,
41,
42,
22,
43,
44,
45,
23,
24,
25,
46,
47,
48,
49,
50,
51,
23,
26,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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 8,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 13,
bottom 4,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 17,
bottom 15,
below 21,
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
},
conformers {
{
x {
{ 98462, 10, -4 },
{ 26079, 10, -4 },
{ 2, 10, 0 },
{ 80436, 10, -4 },
{ 80356, 10, -4 },
{ 71256, 10, -4 },
{ 62596, 10, -4 },
{ 90316, 10, -4 },
{ 53935, 10, -4 },
{ 71415, 10, -4 },
{ 62435, 10, -4 },
{ 90187, 10, -4 },
{ 96331, 10, -4 },
{ 71256, 10, -4 },
{ 53935, 10, -4 },
{ 80513, 10, -4 },
{ 44996, 10, -4 },
{ 62596, 10, -4 },
{ 44996, 10, -4 },
{ 87316, 10, -4 },
{ 53935, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 40096, 10, -4 },
{ 50096, 10, -4 },
{ 26079, 10, -4 },
{ 81157, 10, -4 },
{ 78584, 10, -4 },
{ 69924, 10, -4 },
{ 67406, 10, -4 },
{ 75388, 10, -4 },
{ 56343, 10, -4 },
{ 60255, 10, -4 },
{ 95537, 10, -4 },
{ 87633, 10, -4 },
{ 100971, 10, -4 },
{ 100907, 10, -4 },
{ 77362, 10, -4 },
{ 73376, 10, -4 },
{ 74313, 10, -4 },
{ 80561, 10, -4 },
{ 86713, 10, -4 },
{ 4106, 10, -3 },
{ 49042, 10, -4 },
{ 62596, 10, -4 },
{ 81402, 10, -4 },
{ 85456, 10, -4 },
{ 9323, 10, -3 },
{ 47735, 10, -4 },
{ 53935, 10, -4 },
{ 60135, 10, -4 },
{ 104102, 10, -4 },
{ 45501, 10, -4 },
{ 37059, 10, -4 },
{ 34692, 10, -4 },
{ 55429, 10, -4 },
{ 53258, 10, -4 },
{ 44762, 10, -4 },
{ 24153, 10, -4 }
},
y {
{ -22355, 10, -4 },
{ 15411, 10, -4 },
{ 7029, 10, -4 },
{ -13456, 10, -4 },
{ -304, 10, -3 },
{ 2029, 10, -4 },
{ -2971, 10, -4 },
{ -16554, 10, -4 },
{ 2029, 10, -4 },
{ -18664, 10, -4 },
{ -13386, 10, -4 },
{ 211, 10, -4 },
{ -8125, 10, -4 },
{ 12029, 10, -4 },
{ 12029, 10, -4 },
{ -23455, 10, -4 },
{ -3318, 10, -4 },
{ 17029, 10, -4 },
{ 17376, 10, -4 },
{ -26093, 10, -4 },
{ -7971, 10, -4 },
{ 1821, 10, -4 },
{ 12237, 10, -4 },
{ 26093, 10, -4 },
{ 25977, 10, -4 },
{ -1353, 10, -4 },
{ 5423, 10, -4 },
{ 6336, 10, -4 },
{ -7278, 10, -4 },
{ -23393, 10, -4 },
{ -23423, 10, -4 },
{ -12231, 10, -4 },
{ -1919, 10, -3 },
{ 3344, 10, -4 },
{ 586, 10, -3 },
{ -12236, 10, -4 },
{ -3942, 10, -4 },
{ 10952, 10, -4 },
{ 17855, 10, -4 },
{ -23503, 10, -4 },
{ -29655, 10, -4 },
{ -23408, 10, -4 },
{ -8108, 10, -4 },
{ -8016, 10, -4 },
{ 23229, 10, -4 },
{ -24233, 10, -4 },
{ -32007, 10, -4 },
{ -27953, 10, -4 },
{ -7971, 10, -4 },
{ -14171, 10, -4 },
{ -7971, 10, -4 },
{ -1978, 10, -3 },
{ 29131, 10, -4 },
{ 31498, 10, -4 },
{ 23055, 10, -4 },
{ 22816, 10, -4 },
{ 3131, 10, -3 },
{ 29139, 10, -4 },
{ -7247, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
5,
6,
7,
8,
9,
22,
22
},
aid2 {
3,
23,
26,
16,
27,
28,
29,
1,
21,
23,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
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 "2021.10.14"
},
value binary '00000371F07A30000000000000000000000000000001E20000003060
80000000000078818000001E00040800000F44C19A042E8490100200A902B07742008000002420
00201821244C5A00241A00918280408066C0080848C398C8F08F8000000000000000C000040000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-az
apentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-az
apentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.
04,8.014,18]icosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-az
apentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-az
apentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2R,13R,14S,17S,18S)-2,9,9,17,18-pentamethyl-7-oxa-6-az
apentacyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,10-trien-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-2
4-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t
15-,16+,17+,21-,22+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AXLOCHLTNQDFFS-BESJYZOMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.251129295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H33NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CCC3C4CCC(C4(CCC3C2(CC5=C1ON=C5)C)C)(C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(CC5=C(
C4(C)C)ON=C5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 463, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.251129295"
}
},
count {
heavy-atom 26,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}