PC-Compounds ::= {
{
id {
id cid 160190
},
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
},
element {
o,
o,
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,
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,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
28,
28,
28
},
aid2 {
11,
14,
10,
36,
12,
37,
13,
38,
17,
23,
16,
40,
18,
45,
22,
27,
11,
12,
29,
15,
30,
13,
31,
14,
32,
16,
33,
17,
18,
34,
35,
19,
21,
20,
22,
21,
24,
39,
25,
25,
26,
41,
42,
43,
44,
27,
46,
47,
28,
48,
49,
50
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 15,
bottom 10,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 13,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 60174, 10, -4 },
{ 86709, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 6029, 10, -3 },
{ 6935, 10, -3 },
{ 4269, 10, -3 },
{ 6935, 10, -3 },
{ 77991, 10, -4 },
{ 86671, 10, -4 },
{ 95312, 10, -4 },
{ 3403, 10, -3 },
{ 50051, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 5672, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 6538, 10, -3 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 74708, 10, -4 },
{ 2, 10, 0 },
{ 73988, 10, -4 },
{ 81958, 10, -4 },
{ 92191, 10, -4 },
{ 100669, 10, -4 },
{ 98432, 10, -4 }
},
y {
{ -8623, 10, -4 },
{ -3623, 10, -4 },
{ -23623, 10, -4 },
{ -33623, 10, -4 },
{ 603, 10, -3 },
{ -33623, 10, -4 },
{ 6377, 10, -4 },
{ 36723, 10, -4 },
{ 21102, 10, -4 },
{ -8623, 10, -4 },
{ -3623, 10, -4 },
{ -18623, 10, -4 },
{ -23623, 10, -4 },
{ -18623, 10, -4 },
{ 6377, 10, -4 },
{ -23623, 10, -4 },
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ 21377, 10, -4 },
{ 26377, 10, -4 },
{ 21377, 10, -4 },
{ 26724, 10, -4 },
{ 11169, 10, -4 },
{ 36377, 10, -4 },
{ 21585, 10, -4 },
{ 6136, 10, -4 },
{ 11102, 10, -4 },
{ 6069, 10, -4 },
{ -2423, 10, -4 },
{ 627, 10, -4 },
{ -15523, 10, -4 },
{ -26723, 10, -4 },
{ -15523, 10, -4 },
{ -247, 10, -2 },
{ -17797, 10, -4 },
{ -6723, 10, -4 },
{ -29823, 10, -4 },
{ -36723, 10, -4 },
{ 24477, 10, -4 },
{ -36723, 10, -4 },
{ 36377, 10, -4 },
{ 42577, 10, -4 },
{ 36377, 10, -4 },
{ 24706, 10, -4 },
{ 9477, 10, -4 },
{ 1401, 10, -4 },
{ 1371, 10, -4 },
{ 711, 10, -4 },
{ 2948, 10, -4 },
{ 11426, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
11,
12,
13,
14,
15,
15,
17,
18,
19,
19,
20,
22,
23
},
aid2 {
17,
23,
2,
30,
3,
4,
16,
17,
18,
19,
21,
20,
22,
21,
25,
25
}
}
}
}
}
},
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 { 647, 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 9
},
{
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 '00000371E0783C000000000000000000000000000000000000003440
80000000000000810000001A00000800000C14A098023206800006008802A05200000208002420
000088010608C80D373686351A827960A5E0150BB907C8ECFCCEE000030800180000C000061000
300000000000000000'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 "2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-tr
ihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one"
},
{
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 "7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one"
},
{
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 "7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R
,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ch
romen-4-one"
},
{
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 "7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4
,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one"
},
{
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 "8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-5-methyl-7-oxidanyl-2-(2-oxidanylidenepropyl)chromen-4-one"
},
{
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 "2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-tr
ihydroxy-6-methylol-tetrahydropyran-2-yl]chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(
6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H
2,1-2H3/t12-,15-,16+,17-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKIKAXXIWJHWLY-ZIIYPAMZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -13, 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 "394.12638228"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H22O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)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 "CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@
H]([C@H](O3)CO)O)O)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 { 154, 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 "394.12638228"
}
},
count {
heavy-atom 28,
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
}
}
}