PC-Compounds ::= {
{
id {
id cid 5280896
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18
},
aid2 {
6,
30,
11,
19,
39,
19,
6,
7,
9,
10,
8,
12,
11,
20,
21,
13,
14,
22,
23,
24,
25,
26,
27,
13,
15,
28,
29,
31,
32,
33,
16,
34,
17,
18,
35,
36,
37,
19,
38
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 12,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop 6,
lbottom 28,
right 15,
rtop 34,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 17,
right 18,
rtop 19,
rbottom 38,
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
},
conformers {
{
x {
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 3254, 10, -3 },
{ 412, 10, -2 },
{ 3254, 10, -3 },
{ 4986, 10, -3 },
{ 2254, 10, -3 },
{ 24879, 10, -4 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 4986, 10, -3 },
{ 5852, 10, -3 },
{ 412, 10, -2 },
{ 462, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 312, 10, -2 },
{ 26434, 10, -4 },
{ 30419, 10, -4 },
{ 2254, 10, -3 },
{ 1634, 10, -3 },
{ 2254, 10, -3 },
{ 28865, 10, -4 },
{ 2013, 10, -3 },
{ 20894, 10, -4 },
{ 524, 10, -2 },
{ 5523, 10, -3 },
{ 3, 10, 0 },
{ 6162, 10, -3 },
{ 6389, 10, -3 },
{ 5542, 10, -3 },
{ 35, 10, -1 },
{ 562, 10, -2 },
{ 624, 10, -2 },
{ 562, 10, -2 },
{ 443, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 201, 10, -3 },
{ -36651, 10, -4 },
{ 36651, 10, -4 },
{ 1933, 10, -3 },
{ -11651, 10, -4 },
{ -6651, 10, -4 },
{ -21651, 10, -4 },
{ -11651, 10, -4 },
{ -11651, 10, -4 },
{ -5223, 10, -4 },
{ -26651, 10, -4 },
{ 201, 10, -3 },
{ -21651, 10, -4 },
{ -6651, 10, -4 },
{ 1067, 10, -3 },
{ 1933, 10, -3 },
{ 1933, 10, -3 },
{ 2799, 10, -3 },
{ 2799, 10, -3 },
{ -20574, 10, -4 },
{ -27477, 10, -4 },
{ -5451, 10, -4 },
{ -11651, 10, -4 },
{ -17851, 10, -4 },
{ -473, 10, -4 },
{ -1237, 10, -4 },
{ -9972, 10, -4 },
{ 201, 10, -3 },
{ -24751, 10, -4 },
{ 201, 10, -3 },
{ -1202, 10, -3 },
{ -3551, 10, -4 },
{ -1281, 10, -4 },
{ 1067, 10, -3 },
{ 1313, 10, -3 },
{ 1933, 10, -3 },
{ 2553, 10, -3 },
{ 3336, 10, -3 },
{ 36651, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
6
},
aid2 {
1
}
}
}
}
}
},
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 { 494, 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 4
},
{
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 2
},
{
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 '00000371E07038000000000000000000000000000000000000002000
00000000000000000000001A00000800000E448080000208000002008802A0D208000000002000
000808010000480804120001000050000480000891038A88000F80000000000000000000000000
000000000000000000'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)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2
-en-1-yl]-3-methyl-penta-2,4-dienoic acid"
},
{
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)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex
-2-enyl]-3-methylpenta-2,4-dienoic acid"
},
{
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)-1-hydroxy-2,6,6-trime
thyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid"
},
{
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)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-
en-1-yl]-3-methylpenta-2,4-dienoic acid"
},
{
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)-2,6,6-trimethyl-1-oxidanyl-4-oxid
anylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid"
},
{
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)-1-hydroxy-4-keto-2,6,6-trimethyl-cyclohex-
2-en-1-yl]-3-methyl-penta-2,4-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)
9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JLIDBLDQVAYHNE-YKALOCIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 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 "264.13615911"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "264.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)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 "CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)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 { 746, 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 "264.13615911"
}
},
count {
heavy-atom 19,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}