PC-Compounds ::= {
{
id {
id cid 12306850
},
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
},
element {
o,
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
10,
37,
16,
23,
19,
20,
13,
41,
15,
42,
18,
43,
20,
23,
10,
12,
14,
18,
11,
15,
13,
19,
20,
17,
21,
24,
16,
22,
16,
25,
26,
17,
27,
28,
29,
30,
23,
31,
32,
33,
34,
35,
36,
38,
39,
40
},
order {
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 12,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 11,
bottom 9,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 17,
bottom 21,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 16,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 10,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 14,
bottom 13,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 23,
bottom 9,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 31185, 10, -4 },
{ 57035, 10, -4 },
{ 20588, 10, -4 },
{ 35969, 10, -4 },
{ 25124, 10, -4 },
{ 64106, 10, -4 },
{ 2, 10, 0 },
{ 70862, 10, -4 },
{ 47796, 10, -4 },
{ 38558, 10, -4 },
{ 34731, 10, -4 },
{ 46991, 10, -4 },
{ 38558, 10, -4 },
{ 44136, 10, -4 },
{ 32121, 10, -4 },
{ 47796, 10, -4 },
{ 37322, 10, -4 },
{ 57035, 10, -4 },
{ 2766, 10, -3 },
{ 2766, 10, -3 },
{ 54583, 10, -4 },
{ 29494, 10, -4 },
{ 60862, 10, -4 },
{ 45535, 10, -4 },
{ 39071, 10, -4 },
{ 50336, 10, -4 },
{ 27541, 10, -4 },
{ 47796, 10, -4 },
{ 31727, 10, -4 },
{ 3939, 10, -3 },
{ 63116, 10, -4 },
{ 32044, 10, -4 },
{ 23276, 10, -4 },
{ 50549, 10, -4 },
{ 59291, 10, -4 },
{ 58618, 10, -4 },
{ 25956, 10, -4 },
{ 32115, 10, -4 },
{ 23875, 10, -4 },
{ 26874, 10, -4 },
{ 2998, 10, -3 },
{ 26791, 10, -4 },
{ 70095, 10, -4 }
},
y {
{ 2231, 10, -4 },
{ 13953, 10, -4 },
{ 4714, 10, -4 },
{ 23612, 10, -4 },
{ -19245, 10, -4 },
{ -11596, 10, -4 },
{ -8786, 10, -4 },
{ 4714, 10, -4 },
{ -8352, 10, -4 },
{ -4525, 10, -4 },
{ 4714, 10, -4 },
{ -1826, 10, -3 },
{ 13953, 10, -4 },
{ 4714, 10, -4 },
{ -12101, 10, -4 },
{ 1778, 10, -3 },
{ -20572, 10, -4 },
{ -4525, 10, -4 },
{ 11785, 10, -4 },
{ -2357, 10, -4 },
{ -24767, 10, -4 },
{ 18179, 10, -4 },
{ 4714, 10, -4 },
{ -24287, 10, -4 },
{ 8289, 10, -4 },
{ 4714, 10, -4 },
{ -7922, 10, -4 },
{ 2628, 10, -3 },
{ -23243, 10, -4 },
{ -26417, 10, -4 },
{ -3315, 10, -4 },
{ 16169, 10, -4 },
{ 16169, 10, -4 },
{ -29475, 10, -4 },
{ -28802, 10, -4 },
{ -2006, 10, -3 },
{ 5563, 10, -4 },
{ 23798, 10, -4 },
{ 20799, 10, -4 },
{ 1256, 10, -3 },
{ 25217, 10, -4 },
{ -25217, 10, -4 },
{ -9991, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
15,
16,
18
},
aid2 {
14,
1,
19,
21,
4,
5,
28,
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 { 621, 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 8
},
{
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 4
},
{
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 0
},
{
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 '00000371E0703C000000000000000000000000004801800000003440
00000000120060000000001A00000800000F54A080020208000006000800009008020000000000
00000001400000011016000000024000052000030001CAECFCCF8000000000000000C200061000
30800180000C200000'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,2R,4R,5R,6S,7R,8S,11R)-4,5,7,11-tetrahydroxy-2,7-dimet
hyl-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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 "(1S,2R,4R,5R,6S,7R,8S,11R)-4,5,7,11-tetrahydroxy-2,7-dimet
hylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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 "(1S,2R,4R,5R,6S,7R,8S,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo
[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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 "(1S,2R,4R,5R,6S,7R,8S,11R)-4,5,7,11-tetrahydroxy-2,7-dimet
hylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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 "(1S,2R,4R,5R,6S,7R,8S,11R)-2,7-dimethyl-4,5,7,11-tetrakis(
oxidanyl)spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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 "(1S,2R,4R,5R,6S,7R,8S,11R)-4,5,7,11-tetrahydroxy-2,7-dimet
hyl-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-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/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13
)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+,9+,12+
,13+,14+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GEVWHIDSUOMVRI-UMRKJVLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -19, 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 "328.11581759"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "328.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O"
},
{
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@@H]1C[C@H]([C@]2([C@@]13C[C@@H]([C@]([C@@]24COC4=O)(C)
O)OC(=O)[C@@H]3O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 134, 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 "328.11581759"
}
},
count {
heavy-atom 23,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}