PC-Compounds ::= {
{
id {
id cid 5320807
},
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,
52,
53,
54,
55
},
element {
o,
o,
o,
o,
o,
c,
c,
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,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
12,
14,
12,
18,
24,
18,
20,
7,
8,
9,
10,
8,
11,
28,
12,
29,
30,
31,
32,
33,
34,
35,
13,
36,
15,
18,
16,
17,
37,
38,
39,
40,
20,
41,
42,
19,
21,
20,
22,
43,
44,
45,
23,
46,
47,
25,
48,
49,
50,
51,
26,
52,
27,
53,
54,
55
},
order {
single,
single,
double,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 11,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 12,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 16,
bottom 17,
below 37,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 7,
lbottom 36,
right 13,
rtop 18,
rbottom 15,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 48,
right 25,
rtop 52,
rbottom 26,
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,
52,
53,
54,
55
},
conformers {
{
x {
{ 56714, 10, -4 },
{ 70727, 10, -4 },
{ 22353, 10, -4 },
{ 39631, 10, -4 },
{ 85193, 10, -4 },
{ 53858, 10, -4 },
{ 45768, 10, -4 },
{ 54904, 10, -4 },
{ 51102, 10, -4 },
{ 63804, 10, -4 },
{ 35823, 10, -4 },
{ 60782, 10, -4 },
{ 29945, 10, -4 },
{ 62592, 10, -4 },
{ 2, 10, 0 },
{ 72592, 10, -4 },
{ 59502, 10, -4 },
{ 30643, 10, -4 },
{ 67592, 10, -4 },
{ 75682, 10, -4 },
{ 49991, 10, -4 },
{ 67592, 10, -4 },
{ 76252, 10, -4 },
{ 2305, 10, -3 },
{ 76252, 10, -4 },
{ 84913, 10, -4 },
{ 84913, 10, -4 },
{ 43546, 10, -4 },
{ 51002, 10, -4 },
{ 45142, 10, -4 },
{ 49394, 10, -4 },
{ 57062, 10, -4 },
{ 63156, 10, -4 },
{ 6997, 10, -3 },
{ 64452, 10, -4 },
{ 33301, 10, -4 },
{ 56468, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 71944, 10, -4 },
{ 78657, 10, -4 },
{ 51907, 10, -4 },
{ 44095, 10, -4 },
{ 48075, 10, -4 },
{ 65472, 10, -4 },
{ 61486, 10, -4 },
{ 81622, 10, -4 },
{ 16865, 10, -4 },
{ 23482, 10, -4 },
{ 29235, 10, -4 },
{ 70883, 10, -4 },
{ 90282, 10, -4 },
{ 90282, 10, -4 },
{ 79543, 10, -4 }
},
y {
{ -4799, 10, -4 },
{ -14979, 10, -4 },
{ -48705, 10, -4 },
{ -47496, 10, -4 },
{ 15892, 10, -4 },
{ -3197, 10, -3 },
{ -26092, 10, -4 },
{ -22024, 10, -4 },
{ -41582, 10, -4 },
{ -33015, 10, -4 },
{ -25046, 10, -4 },
{ -13934, 10, -4 },
{ -33137, 10, -4 },
{ 3291, 10, -4 },
{ -32091, 10, -4 },
{ 3291, 10, -4 },
{ 12802, 10, -4 },
{ -43112, 10, -4 },
{ 1868, 10, -3 },
{ 12802, 10, -4 },
{ 15892, 10, -4 },
{ 2868, 10, -3 },
{ 3368, 10, -3 },
{ -5868, 10, -3 },
{ 4368, 10, -3 },
{ 4868, 10, -3 },
{ 5868, 10, -3 },
{ -3188, 10, -3 },
{ -17206, 10, -4 },
{ -39874, 10, -4 },
{ -47542, 10, -4 },
{ -43291, 10, -4 },
{ -39181, 10, -4 },
{ -33663, 10, -4 },
{ -26849, 10, -4 },
{ -19382, 10, -4 },
{ 4261, 10, -4 },
{ -25925, 10, -4 },
{ -31443, 10, -4 },
{ -38257, 10, -4 },
{ -2875, 10, -4 },
{ 2002, 10, -4 },
{ 21789, 10, -4 },
{ 17808, 10, -4 },
{ 9996, 10, -4 },
{ 34506, 10, -4 },
{ 27603, 10, -4 },
{ 3058, 10, -3 },
{ -59112, 10, -4 },
{ -64865, 10, -4 },
{ -58248, 10, -4 },
{ 4678, 10, -3 },
{ 4558, 10, -3 },
{ 6178, 10, -3 },
{ 6178, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wavy
},
aid1 {
7,
8,
14
},
aid2 {
11,
12,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 751, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000018000001000000000000
00000000000000000000001A00000000000F14A080020208000004008802A0D208000000002000
0008080100004808041600210002100004A00008A18388C0800F80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-
yl]
(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropaneca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimet
hyl-1-cyclopropanecarboxylic acid
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]-1-cyclopent-2-enyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-
2-en-1-yl]
(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcy
clopropane-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-
yl]
(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-c
arboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-methyl-4-oxidanylidene-3-[(2E)-penta-2,4-dienyl]cyclope
nt-2-en-1-yl]
(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxidanylidene-prop-1-enyl]-2,2-dimethyl-cycl
opropane-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-[(Z)-3-keto-3-methoxy-2-methyl-prop-1-enyl]-2,2-dim
ethyl-cyclopropanecarboxylic acid
[4-keto-2-methyl-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21
(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+
,13-11-/t16-,18?,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJFUPGQZSXIULQ-CDPVRPLUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.19367399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=O)CC1OC(=O)C2[C@@H](C2(C)C)/C=C(/C)\C(=O)OC)C/C=C
/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 "2021.05.07"
},
value fval { 697, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.19367399"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}