PC-Compounds ::= {
{
id {
id cid 11226788
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
7,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
14,
30,
17,
31,
19,
32,
25,
34,
30,
31,
32,
34,
37,
86,
11,
15,
18,
23,
14,
20,
41,
13,
14,
17,
42,
16,
26,
27,
43,
19,
44,
45,
19,
24,
21,
46,
22,
47,
48,
49,
25,
29,
24,
50,
51,
25,
52,
53,
54,
55,
56,
28,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
35,
33,
36,
37,
38,
69,
39,
70,
71,
72,
73,
74,
75,
40,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 18,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 20,
bottom 14,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 13,
top 17,
bottom 14,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 12,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 21,
bottom 12,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 15,
bottom 16,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 22,
bottom 20,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 37,
bottom 38,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 33,
bottom 40,
below 76,
parity any,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 6935, 10, -3 },
{ 82575, 10, -4 },
{ 3673, 10, -3 },
{ 47688, 10, -4 },
{ 81598, 10, -4 },
{ 86515, 10, -4 },
{ 24483, 10, -4 },
{ 30524, 10, -4 },
{ 115729, 10, -4 },
{ 43801, 10, -4 },
{ 5304, 10, -3 },
{ 66106, 10, -4 },
{ 62279, 10, -4 },
{ 62279, 10, -4 },
{ 39975, 10, -4 },
{ 5304, 10, -3 },
{ 72837, 10, -4 },
{ 35441, 10, -4 },
{ 43801, 10, -4 },
{ 54559, 10, -4 },
{ 70089, 10, -4 },
{ 36721, 10, -4 },
{ 34563, 10, -4 },
{ 60457, 10, -4 },
{ 46344, 10, -4 },
{ 65255, 10, -4 },
{ 73387, 10, -4 },
{ 58182, 10, -4 },
{ 63841, 10, -4 },
{ 79009, 10, -4 },
{ 89414, 10, -4 },
{ 27071, 10, -4 },
{ 99152, 10, -4 },
{ 39778, 10, -4 },
{ 8608, 10, -3 },
{ 2, 10, 0 },
{ 105991, 10, -4 },
{ 10205, 10, -3 },
{ 41121, 10, -4 },
{ 103092, 10, -4 },
{ 60893, 10, -4 },
{ 74606, 10, -4 },
{ 6836, 10, -3 },
{ 35056, 10, -4 },
{ 35056, 10, -4 },
{ 77114, 10, -4 },
{ 32649, 10, -4 },
{ 29509, 10, -4 },
{ 45011, 10, -4 },
{ 76262, 10, -4 },
{ 70662, 10, -4 },
{ 30528, 10, -4 },
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{ 36935, 10, -4 },
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{ 3219, 10, -3 },
{ 41433, 10, -4 },
{ 71244, 10, -4 },
{ 6686, 10, -3 },
{ 59267, 10, -4 },
{ 74992, 10, -4 },
{ 79376, 10, -4 },
{ 71782, 10, -4 },
{ 6422, 10, -3 },
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{ 52145, 10, -4 },
{ 64722, 10, -4 },
{ 68716, 10, -4 },
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{ 90464, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
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{ 107984, 10, -4 },
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{ 47265, 10, -4 },
{ 109026, 10, -4 },
{ 101295, 10, -4 },
{ 97158, 10, -4 },
{ 119969, 10, -4 }
},
y {
{ -3221, 10, -4 },
{ 18231, 10, -4 },
{ 29399, 10, -4 },
{ -26596, 10, -4 },
{ 9026, 10, -4 },
{ 35097, 10, -4 },
{ 17151, 10, -4 },
{ -28923, 10, -4 },
{ 28272, 10, -4 },
{ 385, 10, -3 },
{ 23, 10, -4 },
{ 13089, 10, -4 },
{ 22327, 10, -4 },
{ 385, 10, -3 },
{ 13089, 10, -4 },
{ 26154, 10, -4 },
{ 20506, 10, -4 },
{ -2363, 10, -4 },
{ 22327, 10, -4 },
{ -10282, 10, -4 },
{ 30137, 10, -4 },
{ -127, 10, -2 },
{ 7677, 10, -4 },
{ 32886, 10, -4 },
{ -16686, 10, -4 },
{ 33436, 10, -4 },
{ 25304, 10, -4 },
{ 42623, 10, -4 },
{ -14002, 10, -4 },
{ -633, 10, -4 },
{ 25526, 10, -4 },
{ 2681, 10, -3 },
{ 23251, 10, -4 },
{ -32714, 10, -4 },
{ -7704, 10, -4 },
{ 33882, 10, -4 },
{ 30547, 10, -4 },
{ 13681, 10, -4 },
{ -42623, 10, -4 },
{ 40118, 10, -4 },
{ -323, 10, -3 },
{ 13089, 10, -4 },
{ 5059, 10, -4 },
{ 16863, 10, -4 },
{ 9314, 10, -4 },
{ 24995, 10, -4 },
{ 3173, 10, -4 },
{ -4166, 10, -4 },
{ 28408, 10, -4 },
{ 30711, 10, -4 },
{ 36311, 10, -4 },
{ -12398, 10, -4 },
{ -1875, 10, -3 },
{ 13405, 10, -4 },
{ 10049, 10, -4 },
{ 1949, 10, -4 },
{ -2047, 10, -3 },
{ 31831, 10, -4 },
{ 39424, 10, -4 },
{ 3504, 10, -3 },
{ 19315, 10, -4 },
{ 26909, 10, -4 },
{ 31293, 10, -4 },
{ 44034, 10, -4 },
{ 48661, 10, -4 },
{ 41213, 10, -4 },
{ -20139, 10, -4 },
{ -10171, 10, -4 },
{ 21841, 10, -4 },
{ -12088, 10, -4 },
{ -12088, 10, -4 },
{ -332, 10, -3 },
{ 38266, 10, -4 },
{ 38266, 10, -4 },
{ 29497, 10, -4 },
{ 3507, 10, -3 },
{ 11884, 10, -4 },
{ 7747, 10, -4 },
{ 15478, 10, -4 },
{ -43456, 10, -4 },
{ -48767, 10, -4 },
{ -4179, 10, -3 },
{ 41915, 10, -4 },
{ 46052, 10, -4 },
{ 38321, 10, -4 },
{ 32795, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wavy
},
aid1 {
10,
11,
12,
14,
17,
19,
25,
33,
37
},
aid2 {
23,
41,
42,
1,
2,
3,
4,
38,
9
}
}
}
}
}
},
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 { 109, 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 "2021.10.14"
},
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 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 10
},
{
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 '00000371F0783C000000000000000000000000000000000000003040
00000000180000800000001A00000800000F14A08002020800000600880200D208000000002000
0000080100000800141600210002500005E000082003C0E0FC0F80000000000000004000020000
200000000000000000'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,2S,3S,5S,8S,10S,14S)-2,5,10-triacetoxy-8,12,15,15-tet
ramethyl-4-methylene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl]
3-hydroxy-2-methyl-butanoate"
},
{
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 "3-hydroxy-2-methylbutanoic acid
[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methyl
ene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] ester"
},
{
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,2S,3S,5S,8S,10S
,14S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-t
ricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate"
},
{
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,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-t
etramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl]
3-hydroxy-2-methylbutanoate"
},
{
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,2S,3S,5S,8S,10S,14S)-2,5,10-triacetyloxy-8,12,15,15-t
etramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl]
2-methyl-3-oxidanyl-butanoate"
},
{
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 "3-hydroxy-2-methyl-butyric acid
[(1S,2S,3S,5S,8S,10S,14S)-2,5,10-triacetoxy-8,12,15,15-tetramethyl-4-methylen
e-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(
39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8
)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22-,23-,24-,26-,27-,28
-,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FMPIEMVVEJGMCY-IRWPHOLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "562.31418304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H46O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "562.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(
=O)C)OC(=O)C)C)OC(=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 "CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C
)C)[C@H](C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)OC(=O)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 { 125, 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 "562.31418304"
}
},
count {
heavy-atom 40,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}