PC-Compounds ::= {
{
id {
id cid 16760141
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
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8,
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13,
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98,
99
},
element {
o,
o,
o,
o,
o,
o,
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o,
n,
c,
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c,
c,
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c,
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h,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
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18,
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21,
22,
22,
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31,
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32,
32,
33,
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36,
36,
37,
37,
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38,
38,
39,
39,
39,
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40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
11,
17,
11,
21,
12,
26,
14,
27,
10,
65,
19,
73,
27,
9,
46,
23,
12,
15,
20,
13,
18,
19,
47,
14,
48,
49,
16,
50,
24,
27,
51,
17,
52,
53,
28,
54,
23,
55,
56,
25,
57,
26,
31,
22,
29,
58,
23,
30,
59,
25,
60,
32,
61,
62,
33,
63,
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36,
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37,
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41,
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84,
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88,
89,
90,
91,
92,
93,
94,
95,
96,
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98,
99
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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double,
single,
single,
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single,
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single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 12,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 2,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 13,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 24,
bottom 27,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 28,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 12,
bottom 25,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 22,
bottom 29,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 30,
bottom 23,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 38,
top 43,
bottom 41,
below 82,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop -1,
lbottom 8,
right 23,
rtop 18,
rbottom 22,
parity same,
type planar
},
planar {
left 20,
ltop 10,
lbottom 26,
right 31,
rtop 69,
rbottom 36,
parity opposite,
type planar
},
planar {
left 29,
ltop 21,
lbottom 35,
right 34,
rtop 75,
rbottom 40,
parity opposite,
type planar
},
planar {
left 33,
ltop 28,
lbottom 74,
right 37,
rtop 42,
rbottom 38,
parity opposite,
type planar
},
planar {
left 36,
ltop 31,
lbottom 79,
right 41,
rtop 84,
rbottom 39,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
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90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
conformers {
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x {
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style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
14,
15,
17,
19,
21,
22,
39
},
aid2 {
5,
2,
47,
50,
51,
54,
6,
29,
30,
43
}
}
}
}
}
},
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 { 134, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 '00000371F07E3C000000000000000000000000000001200000002448
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},
{
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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6
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osa-10,14,16,22-tetraene-6,2'-tetrahydropyran]-2-one"
},
{
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 "(1R,4S,4'Z,5'S,6R,6
'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5
',11,13,22-tetramethyl-6
'-[(E)-4-methylpent-2-en-2-yl]-2-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020
,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]one"
},
{
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 "(1R,4S,4'Z,5'S,6R
,6'S,8R,10E,13R,14E,16E,20<
I>R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11
,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-tri
oxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-t
etraene-6,2'-oxane]-2-one"
},
{
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 "(1R,4S,4'Z,5'S,6R,6
'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5
',11,13,22-tetramethyl-6
'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24
]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"
},
{
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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4
'-methoxyimino-5',11,13,22-tetramethyl-6
'-[(E)-4-methylpent-2-en-2-yl]-21,24-bis(oxidanyl)spiro[3,7,19-trioxatetracycl
o[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one"
},
{
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 "(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6
'-[(E)-1,3-dimethylbut-1-enyl]-21,24-dihydroxy-5',11,13,22-tetramethyl-4
'-methyloximino-spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,
14,16,22-tetraene-6,2'-tetrahydropyran]-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-3
6(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16
-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-2
0H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,
36-,37+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YZBLFMPOMVTDJY-CBYMMZEQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "639.37711765"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H53NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "639.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4
C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)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@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@
H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/C
O5)O)O)C)/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 { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "639.37711765"
}
},
count {
heavy-atom 46,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}