PC-Compounds ::= {
{
id {
id cid 65717
},
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,
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,
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,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34
},
aid2 {
11,
13,
14,
21,
16,
19,
16,
22,
20,
29,
21,
22,
24,
33,
29,
33,
12,
13,
14,
15,
16,
35,
36,
37,
17,
38,
17,
18,
39,
40,
19,
20,
41,
42,
43,
23,
25,
24,
44,
45,
27,
28,
26,
46,
47,
30,
31,
48,
49,
50,
51,
52,
53,
54,
32,
55,
56,
57,
58,
59,
60,
61,
62,
63,
34,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 12,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 17,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 4,
bottom 12,
below 39,
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,
65,
66
},
conformers {
{
x {
{ 62061, 10, -4 },
{ 80018, 10, -4 },
{ 36629, 10, -4 },
{ 45806, 10, -4 },
{ 37204, 10, -4 },
{ 80018, 10, -4 },
{ 28486, 10, -4 },
{ 105018, 10, -4 },
{ 46037, 10, -4 },
{ 120018, 10, -4 },
{ 6414, 10, -3 },
{ 54629, 10, -4 },
{ 71571, 10, -4 },
{ 70018, 10, -4 },
{ 54629, 10, -4 },
{ 4569, 10, -3 },
{ 6414, 10, -3 },
{ 4569, 10, -3 },
{ 36629, 10, -4 },
{ 45806, 10, -4 },
{ 85018, 10, -4 },
{ 37204, 10, -4 },
{ 95018, 10, -4 },
{ 100018, 10, -4 },
{ 37319, 10, -4 },
{ 28718, 10, -4 },
{ 108678, 10, -4 },
{ 91358, 10, -4 },
{ 37319, 10, -4 },
{ 28833, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 115018, 10, -4 },
{ 120018, 10, -4 },
{ 55583, 10, -4 },
{ 74482, 10, -4 },
{ 76457, 10, -4 },
{ 72832, 10, -4 },
{ 40351, 10, -4 },
{ 66056, 10, -4 },
{ 31272, 10, -4 },
{ 51898, 10, -4 },
{ 47993, 10, -4 },
{ 93941, 10, -4 },
{ 100844, 10, -4 },
{ 39507, 10, -4 },
{ 43412, 10, -4 },
{ 28646, 10, -4 },
{ 105578, 10, -4 },
{ 114047, 10, -4 },
{ 111778, 10, -4 },
{ 94458, 10, -4 },
{ 85988, 10, -4 },
{ 88258, 10, -4 },
{ 22634, 10, -4 },
{ 28905, 10, -4 },
{ 35033, 10, -4 },
{ 23038, 10, -4 },
{ 14595, 10, -4 },
{ 16962, 10, -4 },
{ 31879, 10, -4 },
{ 23384, 10, -4 },
{ 25556, 10, -4 },
{ 125387, 10, -4 },
{ 123118, 10, -4 },
{ 114648, 10, -4 }
},
y {
{ -12872, 10, -4 },
{ 5, 10, -1 },
{ -208, 10, -4 },
{ -15346, 10, -4 },
{ 30445, 10, -4 },
{ 2232, 10, -3 },
{ -15547, 10, -4 },
{ 3098, 10, -3 },
{ 45344, 10, -4 },
{ 2232, 10, -3 },
{ -309, 10, -3 },
{ -0, 10, 0 },
{ -9782, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5347, 10, -4 },
{ 1309, 10, -3 },
{ 15346, 10, -4 },
{ 10208, 10, -4 },
{ 25346, 10, -4 },
{ 1366, 10, -3 },
{ -20446, 10, -4 },
{ 1366, 10, -3 },
{ 2232, 10, -3 },
{ -30445, 10, -4 },
{ -35545, 10, -4 },
{ 1732, 10, -3 },
{ 2732, 10, -3 },
{ 40445, 10, -4 },
{ -45545, 10, -4 },
{ -30646, 10, -4 },
{ 45545, 10, -4 },
{ 3098, 10, -3 },
{ 39641, 10, -4 },
{ -8447, 10, -4 },
{ -15256, 10, -4 },
{ -5965, 10, -4 },
{ -525, 10, -4 },
{ -8499, 10, -4 },
{ 18986, 10, -4 },
{ 13328, 10, -4 },
{ 24198, 10, -4 },
{ 31147, 10, -4 },
{ 7554, 10, -4 },
{ 11539, 10, -4 },
{ -36247, 10, -4 },
{ -29298, 10, -4 },
{ -29346, 10, -4 },
{ 11951, 10, -4 },
{ 1422, 10, -3 },
{ 22689, 10, -4 },
{ 32689, 10, -4 },
{ 3042, 10, -3 },
{ 21951, 10, -4 },
{ -45616, 10, -4 },
{ -51744, 10, -4 },
{ -45473, 10, -4 },
{ -25241, 10, -4 },
{ -27608, 10, -4 },
{ -3605, 10, -3 },
{ 50878, 10, -4 },
{ 48706, 10, -4 },
{ 40211, 10, -4 },
{ 36541, 10, -4 },
{ 4501, 10, -3 },
{ 42741, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
11,
12,
14,
16
},
aid2 {
1,
35,
2,
4
}
}
}
}
}
},
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 { 915, 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 "2021.10.14"
},
value ival 10
},
{
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 0
},
{
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 13
},
{
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 '00000371F0783C000000000000000000000012000001000000002000
00000000000040000000001A00000000000D54B08003020800000400880220D208000008002020
0000080100000819041600210022100005E0000EA003C0E03C0E80000000000000000000000000
000000000000000000'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,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbutanoyloxy)s
piro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl]
3-acetoxy-3-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-acetyloxy-3-methylbutanoic acid
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methyl-1-oxobutoxy)-6-spiro[6,7a-dih
ydro-1H-cyclopenta[c]pyran-7,2'-oxirane]yl] 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,6S,7R,7aS)-4-(acet
yloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclop
enta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-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,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy
)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl]
3-acetyloxy-3-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,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy
)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl]
3-acetyloxy-3-methyl-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-acetoxy-3-methyl-butyric acid
[(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-isovaleryloxy-spiro[6,7a-dihydro-1H-cyclo
penta[c]pyran-7,2'-oxirane]-6-yl] 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/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22
)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21
-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FWKBQAVMKVZEOT-STCFVSJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 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 "480.19954721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)
COC(=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 "CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C
)OC(=O)C)C(=CO1)COC(=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 { 127, 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 "480.19954721"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}