PC-Compounds ::= {
{
id {
id cid 6758
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
8,
9,
12,
18,
16,
17,
11,
24,
28,
25,
29,
8,
10,
11,
30,
12,
31,
13,
14,
18,
20,
14,
32,
33,
15,
17,
19,
16,
34,
35,
22,
36,
21,
23,
21,
37,
24,
38,
39,
26,
27,
25,
40,
25,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 10,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 22,
bottom 15,
below 36,
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
},
conformers {
{
x {
{ 4734, 10, -3 },
{ 56521, 10, -4 },
{ 32118, 10, -4 },
{ 2136, 10, -3 },
{ 20116, 10, -4 },
{ 38149, 10, -4 },
{ 3868, 10, -3 },
{ 4734, 10, -3 },
{ 3868, 10, -3 },
{ 3852, 10, -3 },
{ 3002, 10, -3 },
{ 5644, 10, -3 },
{ 38841, 10, -4 },
{ 3002, 10, -3 },
{ 46571, 10, -4 },
{ 42424, 10, -4 },
{ 2986, 10, -3 },
{ 475, 10, -2 },
{ 2092, 10, -3 },
{ 29, 10, -1 },
{ 2084, 10, -3 },
{ 47491, 10, -4 },
{ 47584, 10, -4 },
{ 28833, 10, -4 },
{ 38187, 10, -4 },
{ 42558, 10, -4 },
{ 57491, 10, -4 },
{ 2, 10, 0 },
{ 4679, 10, -3 },
{ 31286, 10, -4 },
{ 54669, 10, -4 },
{ 58486, 10, -4 },
{ 62557, 10, -4 },
{ 5196, 10, -3 },
{ 50187, 10, -4 },
{ 3909, 10, -3 },
{ 15587, 10, -4 },
{ 23692, 10, -4 },
{ 15458, 10, -4 },
{ 52965, 10, -4 },
{ 37165, 10, -4 },
{ 39499, 10, -4 },
{ 47951, 10, -4 },
{ 60632, 10, -4 },
{ 60549, 10, -4 },
{ 262, 10, -2 },
{ 19928, 10, -4 },
{ 138, 10, -2 },
{ 4991, 10, -3 },
{ 52147, 10, -4 },
{ 43669, 10, -4 }
},
y {
{ -6444, 10, -4 },
{ 1904, 10, -3 },
{ -37242, 10, -4 },
{ 8556, 10, -4 },
{ 39925, 10, -4 },
{ 50523, 10, -4 },
{ 8556, 10, -4 },
{ 3556, 10, -4 },
{ -11444, 10, -4 },
{ 18971, 10, -4 },
{ 3556, 10, -4 },
{ 8624, 10, -4 },
{ -21859, 10, -4 },
{ -6444, 10, -4 },
{ -28748, 10, -4 },
{ -38236, 10, -4 },
{ -27137, 10, -4 },
{ 24248, 10, -4 },
{ -11513, 10, -4 },
{ 24177, 10, -4 },
{ -21929, 10, -4 },
{ -46858, 10, -4 },
{ 35098, 10, -4 },
{ 35026, 10, -4 },
{ 40523, 10, -4 },
{ -55556, 10, -4 },
{ -46781, 10, -4 },
{ 49925, 10, -4 },
{ 55556, 10, -4 },
{ 12749, 10, -4 },
{ -751, 10, -4 },
{ 2771, 10, -4 },
{ 9638, 10, -4 },
{ -31815, 10, -4 },
{ -23712, 10, -4 },
{ -43464, 10, -4 },
{ -8351, 10, -4 },
{ 20974, 10, -4 },
{ -25008, 10, -4 },
{ 38177, 10, -4 },
{ -52498, 10, -4 },
{ -6095, 10, -3 },
{ -58615, 10, -4 },
{ -52126, 10, -4 },
{ -41388, 10, -4 },
{ 49996, 10, -4 },
{ 56124, 10, -4 },
{ 49853, 10, -4 },
{ 50199, 10, -4 },
{ 58677, 10, -4 },
{ 60914, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
10,
10,
13,
14,
16,
17,
18,
19,
20,
23,
24
},
aid2 {
30,
31,
13,
14,
18,
20,
17,
19,
22,
21,
23,
21,
24,
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 { 664, 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 6
},
{
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 0
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000001200000003468
81000000000048914000001A00000000000D14A098023206800004008802A05200000208002420
000888010688C80D273684351A823962A5E0150AA987CAECFCCEA1000308000840004200061000
108000000000000000'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,6R,13S)-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapen
tacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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,6R,13S)-16,17-dimethoxy-6-(1-methylethenyl)-2,7,20-tri
oxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaen-
12-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,6R,13S)-16,17-dimethoxy-6-prop-1-
en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.0
14,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxa
pentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-o
ne"
},
{
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,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxa
pentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-o
ne"
},
{
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,6R,13S)-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapen
tacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaen-12-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/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21
-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H
2,2-4H3/t16-,20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JUVIOZPCNVVQFO-HBGVWJBISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "394.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22O6"
},
{
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 "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]
4C3=O)OC)OC"
},
{
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 { 632, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.14163842"
}
},
count {
heavy-atom 29,
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
}
}
}