PC-Compounds ::= {
{
id {
id cid 6438629
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
element {
o,
o,
o,
c,
c,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22
},
aid2 {
8,
39,
23,
51,
23,
5,
7,
10,
11,
6,
24,
25,
8,
26,
27,
9,
12,
9,
28,
13,
29,
30,
31,
32,
33,
34,
14,
35,
36,
37,
38,
15,
40,
16,
17,
41,
42,
43,
18,
44,
19,
45,
20,
46,
21,
22,
47,
48,
49,
23,
50
},
order {
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 9,
below 28,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 35,
right 14,
rtop 40,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 44,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 45,
right 19,
rtop 46,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 21,
right 22,
rtop 50,
rbottom 23,
parity opposite,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 33291, 10, -4 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 55981, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 59081, 10, -4 },
{ 50611, 10, -4 },
{ 52881, 10, -4 },
{ 78671, 10, -4 },
{ 81962, 10, -4 }
},
y {
{ -475, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -2384, 10, -3 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ -487, 10, -2 },
{ -263, 10, -2 },
{ -325, 10, -2 },
{ -387, 10, -2 },
{ -2074, 10, -3 },
{ -1847, 10, -3 },
{ -2694, 10, -3 },
{ -144, 10, -2 },
{ -32869, 10, -4 },
{ -244, 10, -2 },
{ -22131, 10, -4 },
{ -537, 10, -2 },
{ -156, 10, -2 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ 144, 10, -2 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 294, 10, -2 },
{ 537, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
8
},
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 { 598, 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 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 5
},
{
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 '00000371E07830000000000000000000000000000000000000002000
00000000000000000000001A00000800000E14A08002020800000200880220D208000000002000
0008080000004808140200010000500004800008910380C0C00F00000000000000000000000000
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 "(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl
)-3,7-dimethyl-nona-2,4,6,8-tetraenoic 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 "(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)
-3,7-dimethylnona-2,4,6,8-tetraenoic 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 "(2E,4E,6E,8E)-9-(3-hydroxy-2,6
,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic 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 "(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)
-3,7-dimethylnona-2,4,6,8-tetraenoic 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 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanyl-c
yclohexen-1-yl)nona-2,4,6,8-tetraenoic 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 "(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl
)-3,7-dimethyl-nona-2,4,6,8-tetraenoic 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/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(
3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14
-7+,15-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KGUMXGDKXYTTEY-FRCNGJHJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "316.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)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=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)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 { 575, 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 "316.20384475"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}