PC-Compounds ::= {
{
id {
id cid 320930
},
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
21,
21
},
aid2 {
7,
29,
12,
14,
18,
33,
19,
34,
20,
35,
22,
36,
8,
9,
12,
10,
13,
23,
11,
24,
25,
11,
15,
16,
26,
27,
14,
17,
19,
18,
28,
20,
30,
21,
31,
20,
22,
22,
32
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 13,
below 23,
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 {
{ 78003, 10, -4 },
{ 60682, 10, -4 },
{ 54812, 10, -4 },
{ 43198, 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 },
{ 43083, 10, -4 },
{ 71013, 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 },
{ 28665, 10, -4 },
{ 57317, 10, -4 },
{ 37865, 10, -4 },
{ 81292, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 13865, 10, -4 },
{ 23865, 10, -4 },
{ -31701, 10, -4 },
{ 34211, 10, -4 },
{ -33818, 10, -4 },
{ 24106, 10, -4 },
{ 8865, 10, -4 },
{ 3865, 10, -4 },
{ 2194, 10, -4 },
{ -5853, 10, -4 },
{ -6884, 10, -4 },
{ 18865, 10, -4 },
{ 8865, 10, -4 },
{ 18865, 10, -4 },
{ -14141, 10, -4 },
{ -16273, 10, -4 },
{ 3518, 10, -4 },
{ -23629, 10, -4 },
{ 24212, 10, -4 },
{ -24702, 10, -4 },
{ 8657, 10, -4 },
{ 19073, 10, -4 },
{ -114, 10, -3 },
{ -914, 10, -4 },
{ 7203, 10, -4 },
{ 17788, 10, -4 },
{ 24691, 10, -4 },
{ -13427, 10, -4 },
{ 10765, 10, -4 },
{ -16845, 10, -4 },
{ -2681, 10, -4 },
{ 5536, 10, -4 },
{ -37373, 10, -4 },
{ 37373, 10, -4 },
{ -34437, 10, -4 },
{ 21027, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
10,
11,
13,
13,
14,
15,
16,
17,
18,
19,
21
},
aid2 {
1,
23,
11,
15,
16,
14,
17,
19,
18,
20,
21,
20,
22,
22
}
}
}
}
}
},
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 { 444, 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 5
},
{
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
000888000688880D272286311A827823A5C0150BB807C0E0FC0EA0000108001840004000021000
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 "(6aR,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9
,10-pentol"
},
{
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 "(6aR,11bS)-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,4
,6a,9,10-pentol"
},
{
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 "(6aR,11bS)-7,11b-dihydr
o-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol"
},
{
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 "(6aR,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9
,10-pentol"
},
{
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 "(6aR,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9
,10-pentol"
},
{
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 "(6aR,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9
,10-pentol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-
16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WZUVPPKBWHMQCE-CJNGLKHVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "302.07903816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.28"
},
{
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(=C4O)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(=C4O)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 { 11, 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 "302.07903816"
}
},
count {
heavy-atom 22,
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
}
}
}