PC-Compounds ::= {
{
id {
id cid 10096170
},
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,
58,
59,
60,
61,
62
},
element {
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,
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,
7,
7,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34
},
aid2 {
13,
14,
16,
22,
10,
43,
15,
34,
17,
60,
23,
29,
61,
34,
10,
13,
19,
35,
11,
36,
12,
14,
16,
23,
37,
38,
20,
17,
18,
39,
25,
26,
27,
21,
40,
41,
30,
33,
25,
31,
22,
28,
24,
24,
29,
42,
44,
45,
46,
47,
48,
49,
32,
50,
32,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 19,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 11,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 18,
bottom 17,
below 39,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 37617, 10, -4 },
{ 3786, 10, -3 },
{ 64762, 10, -4 },
{ 46128, 10, -4 },
{ 20091, 10, -4 },
{ 6384, 10, -3 },
{ 72882, 10, -4 },
{ 54614, 10, -4 },
{ 56367, 10, -4 },
{ 562, 10, -2 },
{ 46681, 10, -4 },
{ 4652, 10, -3 },
{ 47013, 10, -4 },
{ 377, 10, -2 },
{ 37526, 10, -4 },
{ 3786, 10, -3 },
{ 28809, 10, -4 },
{ 37642, 10, -4 },
{ 65085, 10, -4 },
{ 2868, 10, -3 },
{ 46359, 10, -4 },
{ 4652, 10, -3 },
{ 5518, 10, -3 },
{ 5518, 10, -3 },
{ 2876, 10, -3 },
{ 33708, 10, -4 },
{ 23909, 10, -4 },
{ 5534, 10, -3 },
{ 6428, 10, -3 },
{ 652, 10, -2 },
{ 2, 10, 0 },
{ 64361, 10, -4 },
{ 73686, 10, -4 },
{ 46012, 10, -4 },
{ 56427, 10, -4 },
{ 56068, 10, -4 },
{ 4304, 10, -3 },
{ 51023, 10, -4 },
{ 42931, 10, -4 },
{ 31524, 10, -4 },
{ 35589, 10, -4 },
{ 23427, 10, -4 },
{ 7019, 10, -3 },
{ 39113, 10, -4 },
{ 36746, 10, -4 },
{ 28304, 10, -4 },
{ 18504, 10, -4 },
{ 20872, 10, -4 },
{ 29314, 10, -4 },
{ 55316, 10, -4 },
{ 59001, 10, -4 },
{ 65272, 10, -4 },
{ 714, 10, -2 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 69742, 10, -4 },
{ 79091, 10, -4 },
{ 73615, 10, -4 },
{ 2002, 10, -3 },
{ 78287, 10, -4 },
{ 40608, 10, -4 }
},
y {
{ -38614, 10, -4 },
{ 2928, 10, -4 },
{ -22527, 10, -4 },
{ 38342, 10, -4 },
{ 43041, 10, -4 },
{ -12072, 10, -4 },
{ 2897, 10, -4 },
{ 53441, 10, -4 },
{ -38542, 10, -4 },
{ -27693, 10, -4 },
{ -22487, 10, -4 },
{ -12072, 10, -4 },
{ -44039, 10, -4 },
{ -27765, 10, -4 },
{ 33242, 10, -4 },
{ -7072, 10, -4 },
{ 38141, 10, -4 },
{ 23243, 10, -4 },
{ -43442, 10, -4 },
{ -22556, 10, -4 },
{ 18343, 10, -4 },
{ 7928, 10, -4 },
{ -7072, 10, -4 },
{ 2928, 10, -4 },
{ -1214, 10, -3 },
{ 46859, 10, -4 },
{ 29424, 10, -4 },
{ 23621, 10, -4 },
{ 7996, 10, -4 },
{ -53441, 10, -4 },
{ -27523, 10, -4 },
{ 18412, 10, -4 },
{ -38342, 10, -4 },
{ 48341, 10, -4 },
{ -44742, 10, -4 },
{ -21495, 10, -4 },
{ -48799, 10, -4 },
{ -48768, 10, -4 },
{ 30204, 10, -4 },
{ 24248, 10, -4 },
{ 17392, 10, -4 },
{ -8979, 10, -4 },
{ -25523, 10, -4 },
{ 43821, 10, -4 },
{ 52264, 10, -4 },
{ 49897, 10, -4 },
{ 32462, 10, -4 },
{ 24019, 10, -4 },
{ 26386, 10, -4 },
{ 2982, 10, -3 },
{ -53512, 10, -4 },
{ -5964, 10, -3 },
{ -53369, 10, -4 },
{ -22142, 10, -4 },
{ -30602, 10, -4 },
{ -32904, 10, -4 },
{ 21492, 10, -4 },
{ -41379, 10, -4 },
{ -32142, 10, -4 },
{ 4924, 10, -3 },
{ 5934, 10, -4 },
{ 51379, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
10,
11,
11,
12,
12,
14,
15,
16,
20,
21,
21,
22,
23,
24,
28,
29
},
aid2 {
16,
22,
19,
3,
12,
14,
16,
23,
20,
4,
25,
25,
22,
28,
24,
24,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 796, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0783C000000000000000000000000000000000000003468
81000000000000914000001A00000800000D54A09803320E800006008802A05288000208002420
000888010608C80D373686351A827960A5E0150BB907CAE8FC8EE100030800180000C200061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S)-1-[[(1R,2S)-1,11-dihydroxy-2-isopropenyl-5-methyl-12
-oxo-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]methyl]-2-hydroxy-2-methyl-propy
l] formate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "formic acid
[(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-2-(1-methylethenyl)-12-oxo-2,3-dihyd
ro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[(1R,2S)-1,11-dihydroxy-5-met
hyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3
-hydroxy-3-methylbutan-2-yl] formate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-e
n-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl]
formate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S)-3-methyl-1-[(1R,2S)-5-methyl-1,11-bis(oxidanyl)-12-o
xidanylidene-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-oxid
anyl-butan-2-yl] methanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "formic acid
[(1S)-1-[[(1R,2S)-1,11-dihydroxy-2-isopropenyl-12-keto-5-methyl-2,3-dihydro-1
H-pyrano[3,2-a]xanthen-8-yl]methyl]-2-hydroxy-2-methyl-propyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H28O8/c1-12(2)15-10-32-24-13(3)8-17-20(21(24)2
2(15)29)23(30)19-16(28)7-6-14(25(19)34-17)9-18(33-11-27)26(4,5)31/h6-8,11,15,1
8,22,28-29,31H,1,9-10H2,2-5H3/t15-,18+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GOKVXLNHAYUYGV-FXCLAUTBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "468.17841785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H28O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(C)
(C)O)OC=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O
2)C[C@@H](C(C)(C)O)OC=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 123, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.17841785"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}