PC-Compounds ::= {
{
id {
id cid 11407796
},
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
},
element {
o,
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
13,
20,
15,
27,
17,
51,
22,
30,
28,
31,
29,
61,
10,
16,
23,
9,
10,
13,
14,
11,
15,
32,
12,
33,
16,
17,
22,
15,
19,
34,
18,
35,
20,
21,
36,
37,
38,
39,
18,
40,
41,
42,
21,
24,
43,
44,
25,
45,
46,
26,
47,
48,
28,
49,
29,
50,
52,
53,
54,
55,
56,
57,
29,
58,
59,
60,
62,
63,
64
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 8,
bottom 12,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 16,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 19,
bottom 15,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 18,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 21,
bottom 20,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 9,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 11,
bottom 18,
below 40,
parity clockwise,
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
},
conformers {
{
x {
{ 48036, 10, -4 },
{ 76993, 10, -4 },
{ 83021, 10, -4 },
{ 93254, 10, -4 },
{ 36618, 10, -4 },
{ 23847, 10, -4 },
{ 67751, 10, -4 },
{ 59179, 10, -4 },
{ 68188, 10, -4 },
{ 5811, 10, -3 },
{ 76071, 10, -4 },
{ 64179, 10, -4 },
{ 57819, 10, -4 },
{ 50169, 10, -4 },
{ 70414, 10, -4 },
{ 7573, 10, -3 },
{ 74948, 10, -4 },
{ 65917, 10, -4 },
{ 54179, 10, -4 },
{ 43318, 10, -4 },
{ 47944, 10, -4 },
{ 84034, 10, -4 },
{ 6968, 10, -3 },
{ 50523, 10, -4 },
{ 37621, 10, -4 },
{ 79142, 10, -4 },
{ 86804, 10, -4 },
{ 40235, 10, -4 },
{ 33741, 10, -4 },
{ 101217, 10, -4 },
{ 26735, 10, -4 },
{ 66921, 10, -4 },
{ 52066, 10, -4 },
{ 61673, 10, -4 },
{ 56656, 10, -4 },
{ 42511, 10, -4 },
{ 76569, 10, -4 },
{ 81817, 10, -4 },
{ 78237, 10, -4 },
{ 74301, 10, -4 },
{ 61507, 10, -4 },
{ 69422, 10, -4 },
{ 39299, 10, -4 },
{ 382, 10, -2 },
{ 79484, 10, -4 },
{ 87391, 10, -4 },
{ 68724, 10, -4 },
{ 63482, 10, -4 },
{ 54444, 10, -4 },
{ 33812, 10, -4 },
{ 82355, 10, -4 },
{ 81148, 10, -4 },
{ 85009, 10, -4 },
{ 77136, 10, -4 },
{ 85606, 10, -4 },
{ 92888, 10, -4 },
{ 88003, 10, -4 },
{ 97467, 10, -4 },
{ 106154, 10, -4 },
{ 104968, 10, -4 },
{ 2, 10, 0 },
{ 27683, 10, -4 },
{ 20608, 10, -4 },
{ 25788, 10, -4 }
},
y {
{ -2191, 10, -3 },
{ 11322, 10, -4 },
{ -27683, 10, -4 },
{ -14123, 10, -4 },
{ 32318, 10, -4 },
{ 16304, 10, -4 },
{ 3967, 10, -4 },
{ -10296, 10, -4 },
{ -5958, 10, -4 },
{ 1471, 10, -4 },
{ -11946, 10, -4 },
{ 1161, 10, -3 },
{ -20144, 10, -4 },
{ -5958, 10, -4 },
{ 3792, 10, -4 },
{ -1993, 10, -4 },
{ -21782, 10, -4 },
{ -25837, 10, -4 },
{ 1161, 10, -3 },
{ -13161, 10, -4 },
{ 3792, 10, -4 },
{ -17995, 10, -4 },
{ 13779, 10, -4 },
{ 21364, 10, -4 },
{ 5185, 10, -4 },
{ 17015, 10, -4 },
{ 939, 10, -3 },
{ 22996, 10, -4 },
{ 14852, 10, -4 },
{ -20172, 10, -4 },
{ 33847, 10, -4 },
{ -14363, 10, -4 },
{ 2851, 10, -4 },
{ 19732, 10, -4 },
{ -28564, 10, -4 },
{ -227, 10, -3 },
{ 4532, 10, -4 },
{ -317, 10, -3 },
{ 3678, 10, -4 },
{ -27948, 10, -4 },
{ -30195, 10, -4 },
{ -30952, 10, -4 },
{ -8439, 10, -4 },
{ -16661, 10, -4 },
{ -22206, 10, -4 },
{ -23208, 10, -4 },
{ 19905, 10, -4 },
{ 13901, 10, -4 },
{ 26166, 10, -4 },
{ 293, 10, -4 },
{ -33847, 10, -4 },
{ 11148, 10, -4 },
{ 19021, 10, -4 },
{ 22881, 10, -4 },
{ 3307, 10, -4 },
{ 8192, 10, -4 },
{ 15473, 10, -4 },
{ -25109, 10, -4 },
{ -23923, 10, -4 },
{ -15235, 10, -4 },
{ 11442, 10, -4 },
{ 39974, 10, -4 },
{ 34794, 10, -4 },
{ 2772, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
13,
14,
15,
17,
19,
19,
21,
24,
25,
28
},
aid2 {
10,
32,
7,
22,
34,
35,
36,
2,
3,
21,
24,
25,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 722, 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 7
},
{
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 2
},
{
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 '00000371F07A38000000000000000000000000000001A20000003C60
C1000788160048C10000001E00000800000F3CE198063206830006008002204200000208002020
000088000E88880D362286B11B86702327C0118BB807F0F0FF0FA000010000104000D000069000
348001A1000D000000'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,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(m
ethoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9
-triene-8,16-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,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(m
ethoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,
9-triene-8,16-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,2S,3R,4R,11R,14S
,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-1
9-azahexacyclo[9.9.0.01,14.02,17.04,20.0
5,10]icosa-5,7,9-triene-8,16-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,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(m
ethoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9
-triene-8,16-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,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(m
ethoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9
-triene-8,16-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,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(m
ethoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,
9-triene-8,16-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/C24H33NO6/c1-5-25-10-23(11-28-2)17(27)8-18-24-14(
9-31-18)12-6-15(26)16(29-3)7-13(12)19(22(24)25)20(30-4)21(23)24/h6-7,14,17-22,
26-27H,5,8-11H2,1-4H3/t14-,17-,18+,19+,20+,21-,22?,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YTBVCQBNPIRKCC-LCPRHZRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "431.23078777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H33NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)O)COC"
},
{
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([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C
6=CC(=C(C=C6[C@H]5CO3)O)OC)OC)O)COC"
},
{
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 { 806, 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 "431.23078777"
}
},
count {
heavy-atom 31,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}