PC-Compounds ::= {
{
id {
id cid 24893807
},
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,
64,
65,
66
},
element {
o,
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
13,
27,
16,
55,
19,
56,
23,
29,
25,
63,
10,
21,
26,
8,
9,
10,
16,
12,
17,
30,
14,
15,
31,
11,
32,
13,
14,
33,
13,
19,
34,
20,
35,
36,
21,
22,
25,
24,
37,
18,
38,
39,
19,
23,
40,
41,
23,
42,
43,
44,
45,
24,
46,
47,
48,
49,
50,
51,
52,
28,
53,
54,
57,
58,
59,
60,
61,
62,
64,
65,
66
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 15,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 7,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 13,
bottom 19,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 12,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 22,
bottom 21,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 24,
bottom 7,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 19,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 12,
bottom 18,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 20,
bottom 18,
below 48,
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,
64,
65,
66
},
conformers {
{
x {
{ 39192, 10, -4 },
{ 72594, 10, -4 },
{ 35426, 10, -4 },
{ 31418, 10, -4 },
{ 81254, 10, -4 },
{ 84548, 10, -4 },
{ 65081, 10, -4 },
{ 58298, 10, -4 },
{ 65081, 10, -4 },
{ 75101, 10, -4 },
{ 4984, 10, -3 },
{ 4984, 10, -3 },
{ 46075, 10, -4 },
{ 58298, 10, -4 },
{ 72594, 10, -4 },
{ 72594, 10, -4 },
{ 59076, 10, -4 },
{ 51098, 10, -4 },
{ 4539, 10, -3 },
{ 39626, 10, -4 },
{ 84548, 10, -4 },
{ 80108, 10, -4 },
{ 39626, 10, -4 },
{ 80108, 10, -4 },
{ 72594, 10, -4 },
{ 92587, 10, -4 },
{ 29468, 10, -4 },
{ 101757, 10, -4 },
{ 32259, 10, -4 },
{ 63999, 10, -4 },
{ 65544, 10, -4 },
{ 7822, 10, -3 },
{ 4454, 10, -3 },
{ 43646, 10, -4 },
{ 63145, 10, -4 },
{ 55608, 10, -4 },
{ 67225, 10, -4 },
{ 60903, 10, -4 },
{ 65159, 10, -4 },
{ 51306, 10, -4 },
{ 42589, 10, -4 },
{ 38007, 10, -4 },
{ 3348, 10, -3 },
{ 90742, 10, -4 },
{ 85077, 10, -4 },
{ 86214, 10, -4 },
{ 82228, 10, -4 },
{ 40408, 10, -4 },
{ 82228, 10, -4 },
{ 86214, 10, -4 },
{ 70474, 10, -4 },
{ 66488, 10, -4 },
{ 88091, 10, -4 },
{ 9601, 10, -3 },
{ 77964, 10, -4 },
{ 32791, 10, -4 },
{ 28021, 10, -4 },
{ 2344, 10, -3 },
{ 30915, 10, -4 },
{ 10423, 10, -3 },
{ 107442, 10, -4 },
{ 99284, 10, -4 },
{ 81254, 10, -4 },
{ 26081, 10, -4 },
{ 32781, 10, -4 },
{ 38437, 10, -4 }
},
y {
{ -8926, 10, -4 },
{ 17004, 10, -4 },
{ 12745, 10, -4 },
{ 21583, 10, -4 },
{ -25348, 10, -4 },
{ -1287, 10, -4 },
{ 2666, 10, -4 },
{ 8075, 10, -4 },
{ -601, 10, -3 },
{ 1605, 10, -4 },
{ -9489, 10, -4 },
{ 6144, 10, -4 },
{ -1672, 10, -4 },
{ -11419, 10, -4 },
{ -10348, 10, -4 },
{ 7004, 10, -4 },
{ 16716, 10, -4 },
{ 20126, 10, -4 },
{ 13592, 10, -4 },
{ 1027, 10, -4 },
{ -8806, 10, -4 },
{ -601, 10, -3 },
{ 15872, 10, -4 },
{ 2666, 10, -4 },
{ -20348, 10, -4 },
{ 466, 10, -3 },
{ -6592, 10, -4 },
{ 671, 10, -4 },
{ 31548, 10, -4 },
{ 10512, 10, -4 },
{ -12193, 10, -4 },
{ 9512, 10, -4 },
{ -16134, 10, -4 },
{ 5866, 10, -4 },
{ -15285, 10, -4 },
{ -17005, 10, -4 },
{ 10104, 10, -4 },
{ 2264, 10, -3 },
{ 15518, 10, -4 },
{ 28623, 10, -4 },
{ 19123, 10, -4 },
{ -4958, 10, -4 },
{ 1844, 10, -4 },
{ -854, 10, -3 },
{ -14983, 10, -4 },
{ -4933, 10, -4 },
{ -11836, 10, -4 },
{ 22023, 10, -4 },
{ 8492, 10, -4 },
{ 1589, 10, -4 },
{ -26174, 10, -4 },
{ -19271, 10, -4 },
{ 8929, 10, -4 },
{ 983, 10, -3 },
{ 20104, 10, -4 },
{ 7133, 10, -4 },
{ -12621, 10, -4 },
{ -5145, 10, -4 },
{ -563, 10, -4 },
{ 6356, 10, -4 },
{ -1802, 10, -4 },
{ -5014, 10, -4 },
{ -31548, 10, -4 },
{ 3207, 10, -3 },
{ 37726, 10, -4 },
{ 31026, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
15,
16,
18,
19,
23
},
aid2 {
8,
17,
14,
32,
33,
19,
1,
25,
2,
40,
3,
4
}
}
}
}
}
},
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 { 705, 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 6
},
{
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 3
},
{
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 '00000371F07A38000000000000000000000000000001830000003C60
C1000788160060000000001E00000800000F7CE180060200030006000000000000000000000000
0000000008000000100200800004400007000080000190F0FF0F8000000000000000D000069400
340001A0000D000000'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 "(1S,5S,6S,8S,9S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6
,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
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 "(1S,5S,6S,8S,9S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6
,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
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 "(1S,5S,6S,8S,9S,10R<
/I>,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahex
acyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
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 "(1S,5S,6S,8S,9S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6
,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
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 "(1S,5S,6S,8S,9S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6
,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
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 "(1S,5S,6S,8S,9S,10R,13S,16S)-11-ethyl-6,8-dimethoxy-13-met
hylol-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(26)23-13-7-1
2-15(28-2)9-22(29-3,18(13)19(12)27)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2
,1-3H3/t12-,13?,14+,15+,16?,17+,18?,19?,20-,21+,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HOCJNIVJUMYCKR-IFHXUIKGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "407.26717328"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H37NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)OC)O)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H](CC23)[C@]5(C[C@@H](
[C@H]6CC4C5C6O)OC)OC)O)CO"
},
{
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 { 824, 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 "407.26717328"
}
},
count {
heavy-atom 29,
atom-chiral 12,
atom-chiral-def 8,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}