PC-Compounds ::= {
{
id {
id cid 3086461
},
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
},
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,
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,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26
},
aid2 {
8,
10,
9,
14,
11,
13,
15,
40,
18,
51,
26,
27,
27,
9,
10,
12,
14,
15,
13,
28,
13,
15,
18,
16,
19,
20,
29,
17,
30,
31,
17,
21,
32,
33,
34,
24,
25,
22,
35,
36,
37,
38,
39,
23,
26,
23,
41,
42,
27,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 10,
bottom 9,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 14,
bottom 8,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 13,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 13,
bottom 15,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 19,
bottom 16,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 10,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 17,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 9,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 17,
bottom 21,
below 32,
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
},
conformers {
{
x {
{ 49292, 10, -4 },
{ 23027, 10, -4 },
{ 49292, 10, -4 },
{ 2212, 10, -3 },
{ 41861, 10, -4 },
{ 28124, 10, -4 },
{ 4553, 10, -3 },
{ 40629, 10, -4 },
{ 31969, 10, -4 },
{ 49289, 10, -4 },
{ 40629, 10, -4 },
{ 4079, 10, -3 },
{ 49289, 10, -4 },
{ 22869, 10, -4 },
{ 31969, 10, -4 },
{ 31809, 10, -4 },
{ 22788, 10, -4 },
{ 34201, 10, -4 },
{ 50309, 10, -4 },
{ 50789, 10, -4 },
{ 31725, 10, -4 },
{ 50476, 10, -4 },
{ 41122, 10, -4 },
{ 27773, 10, -4 },
{ 26541, 10, -4 },
{ 23729, 10, -4 },
{ 38852, 10, -4 },
{ 57789, 10, -4 },
{ 57789, 10, -4 },
{ 14369, 10, -4 },
{ 30892, 10, -4 },
{ 24432, 10, -4 },
{ 16688, 10, -4 },
{ 20653, 10, -4 },
{ 56433, 10, -4 },
{ 52309, 10, -4 },
{ 50837, 10, -4 },
{ 56989, 10, -4 },
{ 50741, 10, -4 },
{ 2, 10, 0 },
{ 52656, 10, -4 },
{ 56568, 10, -4 },
{ 32523, 10, -4 },
{ 23788, 10, -4 },
{ 23024, 10, -4 },
{ 22556, 10, -4 },
{ 21791, 10, -4 },
{ 30526, 10, -4 },
{ 20074, 10, -4 },
{ 18364, 10, -4 },
{ 40785, 10, -4 }
},
y {
{ -124, 10, -4 },
{ 15231, 10, -4 },
{ 29885, 10, -4 },
{ 21617, 10, -4 },
{ 38968, 10, -4 },
{ -38749, 10, -4 },
{ -45074, 10, -4 },
{ 488, 10, -3 },
{ 988, 10, -3 },
{ 988, 10, -3 },
{ 2488, 10, -3 },
{ -5535, 10, -4 },
{ 1988, 10, -3 },
{ 4812, 10, -4 },
{ 1988, 10, -3 },
{ -10812, 10, -4 },
{ -5604, 10, -4 },
{ 32541, 10, -4 },
{ -10741, 10, -4 },
{ -5458, 10, -4 },
{ -21662, 10, -4 },
{ -2159, 10, -3 },
{ -27087, 10, -4 },
{ 40201, 10, -4 },
{ 26113, 10, -4 },
{ -289, 10, -2 },
{ -37631, 10, -4 },
{ 9881, 10, -4 },
{ 19879, 10, -4 },
{ 4909, 10, -4 },
{ 25986, 10, -4 },
{ -15034, 10, -4 },
{ -4496, 10, -4 },
{ -11425, 10, -4 },
{ -11708, 10, -4 },
{ -4873, 10, -4 },
{ -11658, 10, -4 },
{ -541, 10, -3 },
{ 742, 10, -4 },
{ 27443, 10, -4 },
{ -27394, 10, -4 },
{ -20435, 10, -4 },
{ 44186, 10, -4 },
{ 4495, 10, -3 },
{ 36216, 10, -4 },
{ 30863, 10, -4 },
{ 22128, 10, -4 },
{ 21364, 10, -4 },
{ -23891, 10, -4 },
{ -32008, 10, -4 },
{ 45074, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
13,
14,
15,
16
},
aid2 {
1,
2,
28,
3,
20,
29,
30,
4,
32
}
}
}
}
}
},
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 { 864, 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 2
},
{
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 1
},
{
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 '00000371E07838000000000000000000000012240001000000003060
80000489000048C00000001A00000800000F54A08002020800000600880200D008000000002000
000008010000480114120020000250000580000B2103C8E8FC8F8000000000000000C200061000
308000000000000000'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,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(1-hydroxy-1-me
thyl-ethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.
014,18]icos-14(18)-en-17-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 "(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropa
n-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,
18]eicos-14(18)-en-17-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 "(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methy
l-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,
7.09,11.014,18]icos-14(18)-en-17-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 "(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropa
n-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,
18]icos-14(18)-en-17-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 "(1S,2S,4S,5S,7R,8R,9S,11S,13S)-1-methyl-8-oxidanyl-7-(2-ox
idanylpropan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.01
4,18]icos-14(18)-en-17-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 "(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(1-hydroxy-1-me
thyl-ethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.
014,18]eicos-14(18)-en-17-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)
5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-
3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "APBNDXHFQWSYOS-KSYZUNFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -6, 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 "376.15220310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3=C(C1CC4C5(C26C(O6)C7C(C5O)(O7)C(C)(C)O)O4)COC3=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@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7
[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=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 { 104, 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 "376.15220310"
}
},
count {
heavy-atom 27,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}