PC-Compounds ::= {
{
id {
id cid 821383
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
17,
18,
18,
19,
19,
19,
20,
20
},
aid2 {
6,
16,
9,
33,
15,
16,
18,
36,
7,
8,
21,
9,
14,
22,
10,
12,
23,
11,
24,
13,
15,
13,
25,
26,
17,
18,
19,
16,
20,
17,
27,
28,
29,
30,
31,
32,
34,
35
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 7,
bottom 8,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 12,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 7,
bottom 11,
below 24,
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
},
conformers {
{
x {
{ 3723, 10, -3 },
{ 45447, 10, -4 },
{ 80559, 10, -4 },
{ 2, 10, 0 },
{ 51318, 10, -4 },
{ 45777, 10, -4 },
{ 43551, 10, -4 },
{ 54786, 10, -4 },
{ 49786, 10, -4 },
{ 63796, 10, -4 },
{ 59786, 10, -4 },
{ 56146, 10, -4 },
{ 66021, 10, -4 },
{ 33648, 10, -4 },
{ 70647, 10, -4 },
{ 29749, 10, -4 },
{ 65929, 10, -4 },
{ 4893, 10, -3 },
{ 7577, 10, -3 },
{ 28504, 10, -4 },
{ 46147, 10, -4 },
{ 51838, 10, -4 },
{ 47916, 10, -4 },
{ 43625, 10, -4 },
{ 65372, 10, -4 },
{ 58407, 10, -4 },
{ 68619, 10, -4 },
{ 4548, 10, -3 },
{ 43258, 10, -4 },
{ 7715, 10, -3 },
{ 81815, 10, -4 },
{ 74391, 10, -4 },
{ 4894, 10, -3 },
{ 31514, 10, -4 },
{ 22305, 10, -4 },
{ 46844, 10, -4 }
},
y {
{ -337, 10, -3 },
{ 28284, 10, -4 },
{ -4172, 10, -4 },
{ 951, 10, -4 },
{ -29114, 10, -4 },
{ 1706, 10, -4 },
{ 11456, 10, -4 },
{ -2633, 10, -4 },
{ 19274, 10, -4 },
{ 1706, 10, -4 },
{ 19274, 10, -4 },
{ -1248, 10, -3 },
{ 11456, 10, -4 },
{ 12321, 10, -4 },
{ -5497, 10, -4 },
{ 3177, 10, -4 },
{ -14246, 10, -4 },
{ -19403, 10, -4 },
{ 13681, 10, -4 },
{ 20896, 10, -4 },
{ -6786, 10, -4 },
{ 9564, 10, -4 },
{ -7638, 10, -4 },
{ 19968, 10, -4 },
{ 21964, 10, -4 },
{ 25318, 10, -4 },
{ -19832, 10, -4 },
{ -14252, 10, -4 },
{ -21906, 10, -4 },
{ 7636, 10, -4 },
{ 1506, 10, -3 },
{ 19725, 10, -4 },
{ 33406, 10, -4 },
{ 26317, 10, -4 },
{ 20793, 10, -4 },
{ -33406, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9
},
aid2 {
21,
22,
23,
2
}
}
}
}
}
},
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 { 583, 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 5
},
{
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 1
},
{
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 '00000371E07038000000000000000000000000000001220000000000
00000400000000800000001A00000800000D14A080020208000006008802A0D208000000002000
0000080100004800141200210002500005C000083183CACCF08E00000000000000000000000000
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,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-me
thylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione"
},
{
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 "(3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-me
thylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione"
},
{
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,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b
-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione"
},
{
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,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-me
thylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione"
},
{
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,4R,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-
4-oxidanyl-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione"
},
{
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 "(3aR,4R,9aS,9bR)-4-hydroxy-6-methyl-3-methylene-9-methylol
-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5
-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12-,13+,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VJQAFLAZRVKAKM-QQUHWDOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 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 "276.09977361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H16O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.28"
},
{
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(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO"
},
{
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@@H]3[C@@H]([C@@H](C1)O)C(=C)C(=O)O3)C(=CC2
=O)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 { 838, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.09977361"
}
},
count {
heavy-atom 20,
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
}
}
}