PC-Compounds ::= {
{
id {
id cid 5281435
},
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
},
element {
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,
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,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
10,
15,
9,
23,
15,
22,
47,
23,
25,
52,
26,
53,
9,
10,
12,
28,
11,
29,
13,
30,
14,
31,
32,
15,
20,
16,
33,
19,
21,
17,
22,
18,
34,
35,
19,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
24,
25,
27,
26,
46,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 26,
bottom 24,
below 46,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 10,
lbottom 33,
right 16,
rtop 22,
rbottom 17,
parity opposite,
type planar
},
planar {
left 14,
ltop 11,
lbottom 21,
right 19,
rtop 38,
rbottom 18,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 2, 10, 0 },
{ 45298, 10, -4 },
{ 71279, 10, -4 },
{ 79939, 10, -4 },
{ 79939, 10, -4 },
{ 45298, 10, -4 },
{ 53958, 10, -4 },
{ 45298, 10, -4 },
{ 62619, 10, -4 },
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 62619, 10, -4 },
{ 3, 10, 0 },
{ 53958, 10, -4 },
{ 62619, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 32729, 10, -4 },
{ 48053, 10, -4 },
{ 45298, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 53958, 10, -4 },
{ 44399, 10, -4 },
{ 59328, 10, -4 },
{ 44399, 10, -4 },
{ 68725, 10, -4 },
{ 64739, 10, -4 },
{ 60064, 10, -4 },
{ 58633, 10, -4 },
{ 66604, 10, -4 },
{ 734, 10, -2 },
{ 77385, 10, -4 },
{ 76648, 10, -4 },
{ 3687, 10, -3 },
{ 26663, 10, -4 },
{ 45933, 10, -4 },
{ 42227, 10, -4 },
{ 50174, 10, -4 },
{ 43178, 10, -4 },
{ 39192, 10, -4 },
{ 71279, 10, -4 },
{ 39929, 10, -4 },
{ 69158, 10, -4 },
{ 65173, 10, -4 },
{ 53958, 10, -4 },
{ 48589, 10, -4 },
{ 85309, 10, -4 },
{ 79939, 10, -4 }
},
y {
{ -19597, 10, -4 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ -4655, 10, -3 },
{ 845, 10, -3 },
{ 2345, 10, -3 },
{ 4345, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ -3503, 10, -4 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -1155, 10, -3 },
{ -3155, 10, -3 },
{ -3655, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ 6003, 10, -4 },
{ -21851, 10, -4 },
{ -3655, 10, -3 },
{ 1345, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 3845, 10, -3 },
{ 2845, 10, -3 },
{ 1902, 10, -4 },
{ 155, 10, -3 },
{ -25002, 10, -4 },
{ -7627, 10, -4 },
{ -724, 10, -4 },
{ -22627, 10, -4 },
{ -413, 10, -2 },
{ -413, 10, -2 },
{ -37376, 10, -4 },
{ -30473, 10, -4 },
{ -1845, 10, -3 },
{ 10617, 10, -4 },
{ 7281, 10, -4 },
{ -16025, 10, -4 },
{ -23971, 10, -4 },
{ -27677, 10, -4 },
{ -30724, 10, -4 },
{ -37627, 10, -4 },
{ 2225, 10, -3 },
{ -4965, 10, -3 },
{ 44276, 10, -4 },
{ 37373, 10, -4 },
{ 3465, 10, -3 },
{ 2535, 10, -3 },
{ 2655, 10, -3 },
{ 4965, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
25
},
aid2 {
28,
2,
30,
6
}
}
}
}
}
},
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 { 688, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 '00000371E07838000000000000000000000000000001200000000000
00000000000000800000001A00000800000D14A08002020800000600880220D208000000002000
0000080100004801141600210002500005E000093083CAC8208E00000000000000000000000000
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 "[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methyl
ene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]
(3R)-3,4-dihydroxy-2-methylene-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 "(3R)-3,4-dihydroxy-2-methylenebutanoic acid
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,
9,11a-hexahydrocyclodeca[b]furan-4-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 "[(3aR,4S,6E,10Z,11a<
/I>R)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9
,11a-hexahydrocyclodeca[b]furan-4-yl]
(3R)-3,4-dihydroxy-2-methylidenebutanoate"
},
{
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 "[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methyl
idene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]
(3R)-3,4-dihydroxy-2-methylidenebutanoate"
},
{
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 "[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methyl
idene-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]
(3R)-2-methylidene-3,4-bis(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 "2-[(1R)-1,2-dihydroxyethyl]acrylic acid
[(3aR,4S,6E,10Z,11aR)-2-keto-6-methyl-3-methylene-10-methylol-3a,4,5,8,9,11a-
hexahydrocyclodeca[b]furan-4-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/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)2
7-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b1
1-5+,14-8-/t15-,16-,17+,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZTDFZLVUIVPZDU-QGNHJMHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "378.16785316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO"
},
{
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/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO
)O)C(=C)C(=O)O2)/CO"
},
{
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 { 113, 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 "378.16785316"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}