PC-Compounds ::= {
{
id {
id cid 11473506
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25
},
aid2 {
9,
20,
11,
48,
18,
20,
24,
53,
8,
10,
12,
17,
9,
11,
14,
19,
13,
16,
26,
10,
27,
28,
29,
15,
21,
15,
18,
18,
30,
31,
20,
32,
33,
34,
22,
23,
35,
36,
37,
38,
39,
40,
41,
24,
25,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52
},
order {
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,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 12,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 9,
top 14,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 13,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 15,
below 21,
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
},
conformers {
{
x {
{ 76638, 10, -4 },
{ 47685, 10, -4 },
{ 30332, 10, -4 },
{ 84001, 10, -4 },
{ 24649, 10, -4 },
{ 56105, 10, -4 },
{ 61105, 10, -4 },
{ 54745, 10, -4 },
{ 6734, 10, -3 },
{ 65115, 10, -4 },
{ 51105, 10, -4 },
{ 47095, 10, -4 },
{ 44962, 10, -4 },
{ 66603, 10, -4 },
{ 4487, 10, -3 },
{ 61961, 10, -4 },
{ 65115, 10, -4 },
{ 40244, 10, -4 },
{ 5792, 10, -3 },
{ 76183, 10, -4 },
{ 41626, 10, -4 },
{ 59573, 10, -4 },
{ 71565, 10, -4 },
{ 34128, 10, -4 },
{ 39644, 10, -4 },
{ 60602, 10, -4 },
{ 73748, 10, -4 },
{ 66494, 10, -4 },
{ 71315, 10, -4 },
{ 39226, 10, -4 },
{ 46699, 10, -4 },
{ 68876, 10, -4 },
{ 61106, 10, -4 },
{ 38826, 10, -4 },
{ 56007, 10, -4 },
{ 62425, 10, -4 },
{ 70701, 10, -4 },
{ 67805, 10, -4 },
{ 63797, 10, -4 },
{ 55946, 10, -4 },
{ 52043, 10, -4 },
{ 53553, 10, -4 },
{ 58093, 10, -4 },
{ 65594, 10, -4 },
{ 73293, 10, -4 },
{ 77519, 10, -4 },
{ 69836, 10, -4 },
{ 5167, 10, -3 },
{ 31163, 10, -4 },
{ 38975, 10, -4 },
{ 44293, 10, -4 },
{ 33767, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 12819, 10, -4 },
{ 26518, 10, -4 },
{ -6325, 10, -4 },
{ 28985, 10, -4 },
{ 16874, 10, -4 },
{ -4786, 10, -4 },
{ 17121, 10, -4 },
{ -14633, 10, -4 },
{ 9302, 10, -4 },
{ -447, 10, -4 },
{ 17121, 10, -4 },
{ -447, 10, -4 },
{ -164, 10, -2 },
{ 25403, 10, -4 },
{ 9302, 10, -4 },
{ -21556, 10, -4 },
{ -9125, 10, -4 },
{ -765, 10, -3 },
{ 266, 10, -2 },
{ 2275, 10, -3 },
{ 20306, 10, -4 },
{ -31267, 10, -4 },
{ -18769, 10, -4 },
{ 13689, 10, -4 },
{ 30107, 10, -4 },
{ -12598, 10, -4 },
{ 3718, 10, -4 },
{ -6492, 10, -4 },
{ -447, 10, -4 },
{ -18752, 10, -4 },
{ -22351, 10, -4 },
{ 31171, 10, -4 },
{ 2827, 10, -3 },
{ 10682, 10, -4 },
{ -23285, 10, -4 },
{ -14711, 10, -4 },
{ -11815, 10, -4 },
{ -3539, 10, -4 },
{ 28574, 10, -4 },
{ 32477, 10, -4 },
{ 24625, 10, -4 },
{ -29787, 10, -4 },
{ -37288, 10, -4 },
{ -32747, 10, -4 },
{ -24723, 10, -4 },
{ -1704, 10, -3 },
{ -12814, 10, -4 },
{ 31267, 10, -4 },
{ 8244, 10, -4 },
{ 9823, 10, -4 },
{ 3421, 10, -3 },
{ 32082, 10, -4 },
{ 12771, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
9,
11
},
aid2 {
17,
19,
16,
27,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 678, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000000000001A20000000000
00000400000000800000001A00000800000F54A080020208000006008802A0D208000000002000
00000801000048001412000100025000058000081183CAECFCCF80000000000000000000000000
000000000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-[1-(hydroxymethyl)vinyl]-8
-isopropyl-3a,8a-dimethyl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-
3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-di
one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9
aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-di
methyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-
2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-
3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-di
one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9aR)-3a,8a-dimethyl-4-oxidanyl-4-(3-oxidany
lprop-1-en-2-yl)-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-
dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3aR,4S,8S,8aS,9aR)-4-hydroxy-8-isopropyl-3a,8a-dimethyl-4
-(1-methylolvinyl)-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(24,12(3)10-21
)19(5)9-17(23)25-16(19)8-18(13,14)4/h7,11,13,16,21,24H,3,6,8-10H2,1-2,4-5H3/t1
3-,16+,18-,19+,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMFMNGXFTLTMOH-XAYHPSFQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.19367399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1CC(=O)C2=CC(C3(CC(=O)OC3CC12C)C)(C(=C)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H]1CC(=O)C2=C[C@@]([C@@]3(CC(=O)O[C@@H]3C[C@@]12C
)C)(C(=C)CO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 838, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.19367399"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}