PC-Compounds ::= {
{
id {
id cid 46908928
},
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,
54,
55,
56,
57
},
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
8,
12,
8,
15,
9,
39,
10,
41,
11,
42,
16,
46,
56,
57,
9,
13,
10,
30,
11,
31,
12,
32,
16,
33,
14,
17,
15,
18,
34,
35,
36,
37,
19,
38,
20,
40,
20,
21,
43,
22,
44,
45,
23,
24,
25,
47,
26,
48,
27,
49,
27,
50,
28,
29,
51,
52,
53,
54,
55
},
order {
single,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 2,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 11,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 16,
below 33,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 69099, 10, -4 },
{ 8585, 10, -3 },
{ 9508, 10, -3 },
{ 9508, 10, -3 },
{ 7776, 10, -3 },
{ 60439, 10, -4 },
{ 50225, 10, -4 },
{ 7776, 10, -3 },
{ 8642, 10, -3 },
{ 8642, 10, -3 },
{ 7776, 10, -3 },
{ 69099, 10, -4 },
{ 69669, 10, -4 },
{ 7276, 10, -3 },
{ 8276, 10, -3 },
{ 60439, 10, -4 },
{ 59515, 10, -4 },
{ 6591, 10, -3 },
{ 52486, 10, -4 },
{ 55705, 10, -4 },
{ 42712, 10, -4 },
{ 35993, 10, -4 },
{ 39046, 10, -4 },
{ 26219, 10, -4 },
{ 32326, 10, -4 },
{ 19499, 10, -4 },
{ 22553, 10, -4 },
{ 15833, 10, -4 },
{ 606, 10, -3 },
{ 91789, 10, -4 },
{ 8642, 10, -3 },
{ 7239, 10, -3 },
{ 6373, 10, -3 },
{ 88824, 10, -4 },
{ 82111, 10, -4 },
{ 58318, 10, -4 },
{ 54333, 10, -4 },
{ 57668, 10, -4 },
{ 100449, 10, -4 },
{ 67894, 10, -4 },
{ 9508, 10, -3 },
{ 83129, 10, -4 },
{ 51574, 10, -4 },
{ 37467, 10, -4 },
{ 45057, 10, -4 },
{ 5507, 10, -3 },
{ 45106, 10, -4 },
{ 24326, 10, -4 },
{ 34219, 10, -4 },
{ 1344, 10, -3 },
{ 21078, 10, -4 },
{ 13488, 10, -4 },
{ 4747, 10, -4 },
{ 0, 10, 0 },
{ 7372, 10, -4 },
{ 55594, 10, -4 },
{ 44855, 10, -4 }
},
y {
{ 281, 10, -2 },
{ 38978, 10, -4 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 97722, 10, -4 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 38978, 10, -4 },
{ 48488, 10, -4 },
{ 48488, 10, -4 },
{ 131, 10, -2 },
{ 36655, 10, -4 },
{ 56336, 10, -4 },
{ 44342, 10, -4 },
{ 54249, 10, -4 },
{ 42225, 10, -4 },
{ 49631, 10, -4 },
{ 59153, 10, -4 },
{ 47514, 10, -4 },
{ 66559, 10, -4 },
{ 5492, 10, -3 },
{ 64442, 10, -4 },
{ 71848, 10, -4 },
{ 69731, 10, -4 },
{ 25, 10, -1 },
{ 119, 10, -2 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 49778, 10, -4 },
{ 54654, 10, -4 },
{ 18926, 10, -4 },
{ 12023, 10, -4 },
{ 30737, 10, -4 },
{ 3, 10, 0 },
{ 6221, 10, -3 },
{ 69, 10, -2 },
{ 0, 10, 0 },
{ 58872, 10, -4 },
{ 3892, 10, -3 },
{ 36486, 10, -4 },
{ 0, 10, 0 },
{ 60466, 10, -4 },
{ 4161, 10, -3 },
{ 72463, 10, -4 },
{ 53607, 10, -4 },
{ 75154, 10, -4 },
{ 77587, 10, -4 },
{ 7579, 10, -3 },
{ 68419, 10, -4 },
{ 63672, 10, -4 },
{ 100822, 10, -4 },
{ 100822, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
13,
13,
14,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
1,
3,
4,
5,
16,
14,
17,
18,
19,
20,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 521, 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 5
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000001200000003460
80000000000048014000001A00000800000C14A098023208800006008002204200000200002000
00088800000888193622803118A2700025C0010FA807C0E0FC0EC0000200001000008000040000
200000000000000000'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 "(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6
'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2'-tetrahydropyran]-3',4',5
'-triol;hydrate"
},
{
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 "(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6
'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2'-oxane]-3',4',5'-triol;hydrate"
},
{
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 "(3S,3'R,4'S,5'S
,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H
-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate"
},
{
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 "(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6
'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate"
},
{
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 "(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6
'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate"
},
{
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,3'R,4'S,5'S,6'R)-6-(4-ethylbenzyl)-6
'-methylol-spiro[phthalan-1,2'-tetrahydropyran]-3',4',5'-triol;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12
-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,
11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZXOCGDDVNPDRIW-NHFZGCSJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.18350323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H28O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H
](O4)CO)O)O)O)C=C2.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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "404.18350323"
}
},
count {
heavy-atom 29,
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 2,
tautomers -1
}
}
}