PC-Compounds ::= {
{
id {
id cid 73384
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20,
20
},
aid2 {
6,
28,
11,
13,
17,
33,
18,
34,
21,
35,
7,
8,
11,
9,
12,
22,
10,
23,
24,
10,
14,
15,
25,
26,
13,
16,
19,
17,
27,
18,
29,
20,
30,
18,
21,
31,
21,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 54812, 10, -4 },
{ 75123, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 76713, 10, -4 },
{ 62775, 10, -4 },
{ 72662, 10, -4 },
{ 69343, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 56567, 10, -4 },
{ 77027, 10, -4 },
{ 43083, 10, -4 },
{ 60714, 10, -4 },
{ 71013, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 53812, 10, -4 },
{ 82078, 10, -4 },
{ 80367, 10, -4 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 50408, 10, -4 },
{ 83372, 10, -4 },
{ 832, 10, -2 },
{ 43154, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 57317, 10, -4 },
{ 81292, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 20446, 10, -4 },
{ 30446, 10, -4 },
{ -25121, 10, -4 },
{ -27238, 10, -4 },
{ 30687, 10, -4 },
{ 15446, 10, -4 },
{ 10446, 10, -4 },
{ 8775, 10, -4 },
{ 727, 10, -4 },
{ -303, 10, -4 },
{ 25446, 10, -4 },
{ 15446, 10, -4 },
{ 25446, 10, -4 },
{ -756, 10, -3 },
{ -9693, 10, -4 },
{ 10099, 10, -4 },
{ -17048, 10, -4 },
{ -18122, 10, -4 },
{ 30792, 10, -4 },
{ 15238, 10, -4 },
{ 25654, 10, -4 },
{ 5441, 10, -4 },
{ 5667, 10, -4 },
{ 13783, 10, -4 },
{ 24369, 10, -4 },
{ 31272, 10, -4 },
{ -6846, 10, -4 },
{ 17346, 10, -4 },
{ -10264, 10, -4 },
{ 3899, 10, -4 },
{ 36992, 10, -4 },
{ 12117, 10, -4 },
{ -30792, 10, -4 },
{ -27857, 10, -4 },
{ 27608, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
12,
12,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
1,
22,
10,
14,
15,
13,
16,
19,
17,
18,
20,
18,
21,
21
}
}
}
}
}
},
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 { 416, 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 5
},
{
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 4
},
{
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 0
},
{
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 '00000371C07838000000000000000000000000000001800000003460
80000000000068914000001A00000800000D44A098023006800006008002204200000208002020
000888000688880D272286311A827821A5C0150BB807C0E0FC0EA0000108001840004000021000
30800180000C000000'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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1
0-tetrol"
},
{
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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,6
a,9,10-tetrol"
},
{
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 "(6aS,11bR)-7,11b-dihydr
o-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol"
},
{
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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1
0-tetrol"
},
{
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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1
0-tetrol"
},
{
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 "(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,1
0-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(
18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UWHUTZOCTZJUKC-JKSUJKDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "286.08412354"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)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 "C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)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 { 902, 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 "286.08412354"
}
},
count {
heavy-atom 21,
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
}
}
}