PC-Compounds ::= {
{
id {
id cid 5282222
},
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
},
element {
o,
o,
o,
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,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18
},
aid2 {
4,
5,
9,
34,
18,
5,
6,
11,
7,
10,
8,
12,
13,
9,
19,
20,
9,
21,
22,
23,
24,
25,
26,
14,
27,
28,
29,
30,
31,
32,
33,
15,
35,
16,
17,
36,
37,
38,
18,
39,
40
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 7,
below 23,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 4,
lbottom 27,
right 14,
rtop 35,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 18,
rbottom 39,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 54646, 10, -4 },
{ 2, 10, 0 },
{ 90981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 60981, 10, -4 },
{ 65981, 10, -4 },
{ 60981, 10, -4 },
{ 75981, 10, -4 },
{ 80981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 47881, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 2, 10, 0 },
{ 64081, 10, -4 },
{ 6635, 10, -3 },
{ 57881, 10, -4 },
{ 55611, 10, -4 },
{ 79081, 10, -4 },
{ 77881, 10, -4 }
},
y {
{ -739, 10, -3 },
{ -1739, 10, -3 },
{ 627, 10, -3 },
{ -239, 10, -3 },
{ -1239, 10, -3 },
{ 261, 10, -3 },
{ -1739, 10, -3 },
{ -239, 10, -3 },
{ -1239, 10, -3 },
{ -2239, 10, -3 },
{ 627, 10, -3 },
{ 761, 10, -3 },
{ 1261, 10, -3 },
{ 627, 10, -3 },
{ 1493, 10, -3 },
{ 2359, 10, -3 },
{ 1493, 10, -3 },
{ 627, 10, -3 },
{ -2214, 10, -3 },
{ -2214, 10, -3 },
{ 3436, 10, -4 },
{ -3467, 10, -4 },
{ -1859, 10, -3 },
{ -2239, 10, -3 },
{ -2859, 10, -3 },
{ -2239, 10, -3 },
{ 11639, 10, -4 },
{ 12979, 10, -4 },
{ 1071, 10, -3 },
{ 224, 10, -3 },
{ 1261, 10, -3 },
{ 1881, 10, -3 },
{ 1261, 10, -3 },
{ -2359, 10, -3 },
{ 901, 10, -4 },
{ 2669, 10, -3 },
{ 2896, 10, -3 },
{ 2049, 10, -3 },
{ 203, 10, -2 },
{ 901, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
4,
5,
9
},
aid2 {
11,
10,
2
}
}
}
}
}
},
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 { 422, 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 3
},
{
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 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 '00000371E07030000000000000000000000012000000000000003000
00000480000000000000001A00000800000E54A080020200000006008802285280000000002000
0008080000004808140200210002500005C00008A103C0E0F40F80000000000000004200061000
300000000000000000'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 "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyc
lo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal"
},
{
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 "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyc
lo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal"
},
{
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 "(2Z,4E)-5-[(1S,4S,6R)-4
-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-die
nal"
},
{
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 "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyc
lo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal"
},
{
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 "(2Z,4E)-3-methyl-5-[(1S,4S,6R)-2,2,6-trimethyl-4-oxidanyl-
7-oxabicyclo[4.1.0]heptan-1-yl]penta-2,4-dienal"
},
{
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 "(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyc
lo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14
(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZTALKMXOHWQNIA-TVBSHJCBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.15689456"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H22O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "250.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CC=O)C=CC12C(CC(CC1(O2)C)O)(C)C"
},
{
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(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C"
},
{
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 { 498, 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 "250.15689456"
}
},
count {
heavy-atom 18,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}