PC-Compounds ::= {
{
id {
id cid 54601241
},
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,
3,
4,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27
},
aid2 {
8,
9,
10,
18,
13,
41,
14,
23,
18,
23,
27,
53,
9,
12,
13,
10,
28,
11,
29,
14,
16,
30,
15,
31,
32,
33,
34,
17,
35,
19,
36,
37,
18,
21,
20,
38,
39,
20,
40,
22,
42,
43,
44,
45,
46,
24,
25,
26,
47,
48,
49,
27,
50,
51,
52
},
order {
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 12,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 10,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 11,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 16,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 11,
bottom 17,
below 35,
parity any,
type tetrahedral
},
planar {
left 19,
ltop 15,
lbottom 40,
right 20,
rtop 22,
rbottom 17,
parity opposite,
type planar
},
planar {
left 24,
ltop 23,
lbottom 25,
right 26,
rtop 50,
rbottom 27,
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 {
{ 30666, 10, -4 },
{ 35594, 10, -4 },
{ 3483, 10, -3 },
{ 48808, 10, -4 },
{ 2, 10, 0 },
{ 6575, 10, -3 },
{ 66944, 10, -4 },
{ 40182, 10, -4 },
{ 38103, 10, -4 },
{ 45534, 10, -4 },
{ 43455, 10, -4 },
{ 49692, 10, -4 },
{ 42261, 10, -4 },
{ 50887, 10, -4 },
{ 57124, 10, -4 },
{ 35398, 10, -4 },
{ 60397, 10, -4 },
{ 29945, 10, -4 },
{ 55045, 10, -4 },
{ 62476, 10, -4 },
{ 33302, 10, -4 },
{ 71987, 10, -4 },
{ 56239, 10, -4 },
{ 5416, 10, -3 },
{ 44649, 10, -4 },
{ 61591, 10, -4 },
{ 59512, 10, -4 },
{ 33955, 10, -4 },
{ 51431, 10, -4 },
{ 49352, 10, -4 },
{ 54578, 10, -4 },
{ 46782, 10, -4 },
{ 4801, 10, -3 },
{ 45547, 10, -4 },
{ 4499, 10, -3 },
{ 62872, 10, -4 },
{ 60409, 10, -4 },
{ 6126, 10, -3 },
{ 66593, 10, -4 },
{ 49297, 10, -4 },
{ 36119, 10, -4 },
{ 27402, 10, -4 },
{ 37902, 10, -4 },
{ 73903, 10, -4 },
{ 77883, 10, -4 },
{ 70071, 10, -4 },
{ 42733, 10, -4 },
{ 38753, 10, -4 },
{ 46565, 10, -4 },
{ 67488, 10, -4 },
{ 53764, 10, -4 },
{ 56227, 10, -4 },
{ 65655, 10, -4 }
},
y {
{ 29856, 10, -4 },
{ 16447, 10, -4 },
{ 49418, 10, -4 },
{ -9781, 10, -4 },
{ 5809, 10, -4 },
{ -13383, 10, -4 },
{ -49418, 10, -4 },
{ 32946, 10, -4 },
{ 23164, 10, -4 },
{ 16473, 10, -4 },
{ 6691, 10, -4 },
{ 36036, 10, -4 },
{ 42727, 10, -4 },
{ 0, 10, 0 },
{ 29344, 10, -4 },
{ 869, 10, -4 },
{ 309, 10, -3 },
{ 6855, 10, -4 },
{ 19563, 10, -4 },
{ 12872, 10, -4 },
{ -8909, 10, -4 },
{ 15962, 10, -4 },
{ -16473, 10, -4 },
{ -26254, 10, -4 },
{ -29344, 10, -4 },
{ -32946, 10, -4 },
{ -42727, 10, -4 },
{ 18556, 10, -4 },
{ 18389, 10, -4 },
{ 8607, 10, -4 },
{ 39853, 10, -4 },
{ 4151, 10, -3 },
{ 40404, 10, -4 },
{ 47985, 10, -4 },
{ -1916, 10, -4 },
{ 27022, 10, -4 },
{ 34602, 10, -4 },
{ -3049, 10, -4 },
{ 2874, 10, -4 },
{ 21887, 10, -4 },
{ 55483, 10, -4 },
{ -10814, 10, -4 },
{ -13065, 10, -4 },
{ 10065, 10, -4 },
{ 17878, 10, -4 },
{ 21858, 10, -4 },
{ -23448, 10, -4 },
{ -3126, 10, -3 },
{ -35241, 10, -4 },
{ -3103, 10, -3 },
{ -40404, 10, -4 },
{ -47985, 10, -4 },
{ -55483, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
8,
9,
10,
11,
14
},
aid2 {
13,
1,
2,
16,
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 { 707, 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 2
},
{
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 5
},
{
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 '00000371E07838000000000000000000000012000001200000000000
00000000000000800000001A00000800000D54A08002020800000600880220D208000000002000
0000080100004801141200210002500005C0000B3183CAECFCCE00000000000000000000000000
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 "[(7E)-4-(hydroxymethyl)-8-methyl-12-methylene-13-oxo-3,14-
dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]
(E)-4-hydroxy-2-methyl-but-2-enoate"
},
{
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 "(E)-4-hydroxy-2-methyl-2-butenoic acid
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylene-13-oxo-3,14-dioxatricyclo[9.3.0
.02,4]tetradec-7-en-10-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 "[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-
oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]
(E)-4-hydroxy-2-methylbut-2-enoate"
},
{
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 "[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,1
4-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]
(E)-4-hydroxy-2-methylbut-2-enoate"
},
{
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 "[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxidany
lidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl]
(E)-2-methyl-4-oxidanyl-but-2-enoate"
},
{
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 "(E)-4-hydroxy-2-methyl-but-2-enoic acid
[(7E)-13-keto-8-methyl-12-methylene-4-methylol-3,14-dioxatricyclo[9.3.0.02,4]
tetradec-7-en-10-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/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3
)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b
11-5+,12-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CWNJPEXNWXFLHM-YDWXAUTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)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\CCC2(C(O2)C3C(C(C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)
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 { 106, 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 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}