PC-Compounds ::= {
{
id {
id cid 6441116
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
20
},
aid2 {
17,
18,
19,
19,
5,
6,
10,
11,
8,
12,
21,
7,
22,
23,
9,
24,
25,
9,
13,
26,
27,
28,
29,
30,
31,
32,
33,
14,
34,
35,
36,
37,
15,
38,
16,
17,
18,
39,
40,
41,
20,
42,
43,
44
},
order {
double,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 8,
bottom 12,
below 21,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 12,
lbottom 38,
right 15,
rtop 16,
rbottom 17,
parity same,
type planar
},
planar {
left 16,
ltop 15,
lbottom 39,
right 18,
rtop 41,
rbottom 2,
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
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 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 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 4403, 10, -3 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 3654, 10, -3 },
{ 32554, 10, -4 },
{ 6135, 10, -3 },
{ 55981, 10, -4 },
{ 5269, 10, -3 },
{ 33291, 10, -4 },
{ 6135, 10, -3 },
{ 4403, 10, -3 },
{ 2444, 10, -3 },
{ 1597, 10, -3 },
{ 1824, 10, -3 }
},
y {
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -1634, 10, -3 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -169, 10, -2 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ -188, 10, -2 },
{ -25, 10, -1 },
{ -312, 10, -2 },
{ -1324, 10, -3 },
{ -1097, 10, -3 },
{ -1944, 10, -3 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -231, 10, -2 },
{ -138, 10, -2 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
5
},
aid2 {
12
}
}
}
}
}
},
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 { 441, 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 0
},
{
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 6
},
{
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 '00000371E07830000000000000000000000000000000000000003000
00000000000000000000001A00000000000F00A08002020800000400880228D288000008002020
000808010000480800020001000000000080000881830080C00F80000000000000000000000000
200000000000000000'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 "[(1E,3E)-5-(2,2-dimethyl-6-methylene-cyclohexyl)-3-formyl-
penta-1,3-dienyl] acetate"
},
{
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 "acetic acid
[(1E,3E)-5-(2,2-dimethyl-6-methylenecyclohexyl)-3-formylpenta-1,3-dienyl]
ester"
},
{
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 "[(1E,3E)-5-(2,2-dimethyl-6-methylidenecycloh
exyl)-3-formylpenta-1,3-dienyl] acetate"
},
{
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 "[(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formyl
penta-1,3-dienyl] acetate"
},
{
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 "[(1E,3E)-5-(2,2-dimethyl-6-methylidene-cyclohexyl)-3-metha
noyl-penta-1,3-dienyl] ethanoate"
},
{
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 "acetic acid
[(1E,3E)-5-(2,2-dimethyl-6-methylene-cyclohexyl)-3-formyl-penta-1,3-dienyl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9
-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BEKQPDFPPJFVJP-AHSQCEKMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "276.17254462"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H24O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC=CC(=CCC1C(=C)CCCC1(C)C)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O/C=C/C(=C\CC1C(=C)CCCC1(C)C)/C=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 { 434, 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 "276.17254462"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}