PC-Compounds ::= {
{
id {
id cid 16759992
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
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49,
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55,
56,
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60,
61,
62,
63,
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65,
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68,
69,
70,
71,
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76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
element {
o,
o,
o,
o,
o,
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,
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,
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h,
h,
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h,
h,
h,
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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,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46
},
aid2 {
19,
33,
20,
34,
22,
36,
25,
37,
24,
68,
26,
69,
29,
38,
28,
70,
31,
40,
33,
37,
16,
27,
32,
14,
15,
16,
22,
20,
21,
47,
18,
23,
48,
17,
49,
19,
20,
50,
19,
25,
51,
26,
52,
27,
28,
31,
30,
53,
24,
54,
55,
25,
29,
56,
29,
57,
58,
59,
30,
60,
61,
62,
63,
64,
65,
35,
66,
67,
39,
71,
72,
73,
74,
75,
76,
77,
78,
79,
41,
80,
81,
82,
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84,
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86,
87,
88,
42,
43,
44,
89,
45,
90,
46,
91,
46,
92,
93
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 16,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 21,
bottom 20,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 18,
bottom 23,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 13,
bottom 17,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 19,
bottom 20,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 19,
bottom 25,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 17,
bottom 14,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 28,
bottom 27,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 30,
bottom 13,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 25,
bottom 23,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 24,
bottom 18,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 29,
bottom 19,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 21,
bottom 30,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 26,
bottom 24,
below 61,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
4,
5,
6,
7,
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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,
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45,
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47,
48,
49,
50,
51,
52,
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54,
55,
56,
57,
58,
59,
60,
61,
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63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
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{ 37382, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
21,
22,
24,
25,
26,
28,
29,
41,
41,
42,
43,
44,
45
},
aid2 {
22,
47,
48,
12,
20,
51,
1,
31,
3,
5,
4,
6,
8,
7,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 121, 10, 1 }
},
{
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 12
},
{
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 11
},
{
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 '00000371F07E3C000000000000000000000000000001830000003C60
C1820788160060010000001E00000800000F7CE19806320883000600880220D208000200002400
000888010808C809363280B51886710027C0018BA987F8F8FF8F8000000000000000D200069400
348001A1000D200000'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,2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetoxy-11-e
thyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7
.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihy
droxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.0
3,8.013,17]nonadecan-4-yl] ester"
},
{
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,2R,4R,5R,6S,7S<
/I>,8R,13R,14R,16S,17S,18R)-8-acetyl
oxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahex
acyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate"
},
{
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,2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11
-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo
[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate"
},
{
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,2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11
-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,7,14-tris(oxidanyl)-11-azahexac
yclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,7,14-trihydr
oxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,
8.013,17]nonadecan-4-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4
)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32
)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,
20-,21+,22?,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFSBVAOIAHNAPC-DPALENLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "645.31491132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H47NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "645.7"
},
{
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(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C
(C5O)OC)O)OC(=O)C)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]([C@@]34[C@@H]2[C@H](C(C31)[C@]5
([C@H]([C@@H]([C@]6(C[C@@H]4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)OC)O)C
OC"
},
{
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 { 153, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "645.31491132"
}
},
count {
heavy-atom 46,
atom-chiral 15,
atom-chiral-def 12,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}