PC-Compounds ::= {
{
id {
id cid 5280389
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
8,
10,
8,
16,
11,
19,
15,
24,
17,
20,
36,
8,
9,
12,
25,
26,
10,
11,
14,
13,
16,
27,
15,
17,
15,
28,
29,
18,
19,
20,
21,
22,
23,
30,
23,
31,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 2,
bottom 7,
below 26,
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
},
conformers {
{
x {
{ 35229, 10, -4 },
{ 2, 10, 0 },
{ 53191, 10, -4 },
{ 70672, 10, -4 },
{ 79714, 10, -4 },
{ 89273, 10, -4 },
{ 35229, 10, -4 },
{ 29393, 10, -4 },
{ 44691, 10, -4 },
{ 44691, 10, -4 },
{ 53351, 10, -4 },
{ 29393, 10, -4 },
{ 62012, 10, -4 },
{ 53351, 10, -4 },
{ 62012, 10, -4 },
{ 2, 10, 0 },
{ 71112, 10, -4 },
{ 71192, 10, -4 },
{ 62171, 10, -4 },
{ 80671, 10, -4 },
{ 62004, 10, -4 },
{ 80755, 10, -4 },
{ 71358, 10, -4 },
{ 70672, 10, -4 },
{ 40204, 10, -4 },
{ 24388, 10, -4 },
{ 31294, 10, -4 },
{ 53351, 10, -4 },
{ 14981, 10, -4 },
{ 56599, 10, -4 },
{ 86136, 10, -4 },
{ 71334, 10, -4 },
{ 64472, 10, -4 },
{ 70672, 10, -4 },
{ 76872, 10, -4 },
{ 94678, 10, -4 }
},
y {
{ -19067, 10, -4 },
{ -7949, 10, -4 },
{ 9396, 10, -4 },
{ -21019, 10, -4 },
{ -6051, 10, -4 },
{ 9645, 10, -4 },
{ -2972, 10, -4 },
{ -11019, 10, -4 },
{ -6019, 10, -4 },
{ -16019, 10, -4 },
{ -1019, 10, -4 },
{ 5003, 10, -4 },
{ -6019, 10, -4 },
{ -21019, 10, -4 },
{ -16019, 10, -4 },
{ 1933, 10, -4 },
{ -951, 10, -4 },
{ 9465, 10, -4 },
{ 14673, 10, -4 },
{ 14745, 10, -4 },
{ 25522, 10, -4 },
{ 25594, 10, -4 },
{ 31019, 10, -4 },
{ -31019, 10, -4 },
{ 392, 10, -3 },
{ -17889, 10, -4 },
{ 10904, 10, -4 },
{ -27219, 10, -4 },
{ 5573, 10, -4 },
{ 2856, 10, -3 },
{ 28674, 10, -4 },
{ 37219, 10, -4 },
{ -31019, 10, -4 },
{ -37219, 10, -4 },
{ -31019, 10, -4 },
{ 12683, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
8,
9,
9,
10,
11,
13,
13,
14,
17,
18,
18,
19,
20,
21,
22
},
aid2 {
11,
19,
25,
26,
10,
11,
14,
13,
15,
17,
15,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 562, 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 1
},
{
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 '00000371C07838000000000000000000000000000001220000003460
80000000100048914000001A00000800000D04B09803320E800006008802A05200000208002420
000888010608C81C273686351AA27960A5E0150CB907C8ECFCCEA0000208000800004000041000
100000000000000000'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,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8
.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-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 "(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8
.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-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 "(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxap
entacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9
,11,14,16,18-heptaen-13-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 "(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8
.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-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 "(3S,7R)-11-methoxy-15-oxidanyl-6,8,20-trioxapentacyclo[10.
8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-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 "(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8
.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-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/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-
15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UTSVPXMQSFGQTM-DCXZOGHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "324.06338810"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H12O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "324.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=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 "COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=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 { 742, 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 "324.06338810"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}