PC-Compounds ::= {
{
id {
id cid 40467923
},
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
},
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
},
charge {
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
8,
23,
23,
5,
6,
7,
24,
12,
25,
26,
8,
13,
10,
27,
10,
11,
14,
28,
29,
32,
15,
30,
31,
17,
33,
18,
34,
19,
35,
36,
21,
37,
38,
17,
20,
39,
40,
41,
19,
43,
42,
22,
44,
45,
46,
47,
48,
23,
49,
50
},
order {
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 24,
parity clockwise,
type tetrahedral
},
planar {
left 6,
ltop 4,
lbottom 8,
right 13,
rtop 34,
rbottom 18,
parity opposite,
type planar
},
planar {
left 12,
ltop 5,
lbottom 33,
right 17,
rtop 16,
rbottom 41,
parity same,
type planar
},
planar {
left 18,
ltop 13,
lbottom 43,
right 19,
rtop 42,
rbottom 14,
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
},
conformers {
{
x {
{ 102754, 10, -4 },
{ 25352, 10, -4 },
{ 2, 10, 0 },
{ 77063, 10, -4 },
{ 67553, 10, -4 },
{ 85154, 10, -4 },
{ 80154, 10, -4 },
{ 93244, 10, -4 },
{ 102474, 10, -4 },
{ 90154, 10, -4 },
{ 111134, 10, -4 },
{ 60121, 10, -4 },
{ 85154, 10, -4 },
{ 102474, 10, -4 },
{ 111134, 10, -4 },
{ 48532, 10, -4 },
{ 50611, 10, -4 },
{ 93814, 10, -4 },
{ 93814, 10, -4 },
{ 39021, 10, -4 },
{ 119795, 10, -4 },
{ 36942, 10, -4 },
{ 27431, 10, -4 },
{ 76094, 10, -4 },
{ 70464, 10, -4 },
{ 62667, 10, -4 },
{ 76509, 10, -4 },
{ 100354, 10, -4 },
{ 96368, 10, -4 },
{ 113255, 10, -4 },
{ 11724, 10, -3 },
{ 93798, 10, -4 },
{ 6141, 10, -3 },
{ 79784, 10, -4 },
{ 104595, 10, -4 },
{ 10858, 10, -3 },
{ 109014, 10, -4 },
{ 105029, 10, -4 },
{ 54728, 10, -4 },
{ 49395, 10, -4 },
{ 46003, 10, -4 },
{ 88444, 10, -4 },
{ 99183, 10, -4 },
{ 32825, 10, -4 },
{ 38158, 10, -4 },
{ 122895, 10, -4 },
{ 125164, 10, -4 },
{ 116695, 10, -4 },
{ 43138, 10, -4 },
{ 37805, 10, -4 }
},
y {
{ -25016, 10, -4 },
{ 6908, 10, -4 },
{ -9565, 10, -4 },
{ -28106, 10, -4 },
{ -25016, 10, -4 },
{ -22228, 10, -4 },
{ -37617, 10, -4 },
{ -28106, 10, -4 },
{ 17772, 10, -4 },
{ -37617, 10, -4 },
{ 22772, 10, -4 },
{ -31707, 10, -4 },
{ -12228, 10, -4 },
{ 7772, 10, -4 },
{ 32772, 10, -4 },
{ -18836, 10, -4 },
{ -28617, 10, -4 },
{ -7228, 10, -4 },
{ 2772, 10, -4 },
{ -15745, 10, -4 },
{ 37772, 10, -4 },
{ -5964, 10, -4 },
{ -2874, 10, -4 },
{ -21982, 10, -4 },
{ -19542, 10, -4 },
{ -21199, 10, -4 },
{ -42633, 10, -4 },
{ 23598, 10, -4 },
{ 16695, 10, -4 },
{ 16946, 10, -4 },
{ 23848, 10, -4 },
{ -42633, 10, -4 },
{ -37772, 10, -4 },
{ -9128, 10, -4 },
{ 1946, 10, -4 },
{ 8848, 10, -4 },
{ 38598, 10, -4 },
{ 31695, 10, -4 },
{ -18619, 10, -4 },
{ -12696, 10, -4 },
{ -32766, 10, -4 },
{ 5872, 10, -4 },
{ -10328, 10, -4 },
{ -15962, 10, -4 },
{ -21885, 10, -4 },
{ 32402, 10, -4 },
{ 40872, 10, -4 },
{ 43141, 10, -4 },
{ -5748, 10, -4 },
{ 176, 10, -4 }
},
style {
annotation {
wedge-up
},
aid1 {
4
},
aid2 {
5
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 49, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07830000000000000000000000000000001000000000000
00000000000000000000001A00000000000D048080000208000000008802A0D208000000002000
000808010000480800120001000000000480000881838800000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-cyclopent-2-e
n-1-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2
-enyl]-5-heptenoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-5-[(E)-oct-2-en
ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en
-1-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-5-[(E)-oct-2-enylidene]-4-oxidanylidene-cyc
lopent-2-en-1-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,5Z)-4-keto-5-[(E)-oct-2-enylidene]cyclopent-2-e
n-1-yl]hept-5-enoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)
12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1
/b9-7-,10-6+,18-13-/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VHRUMKCAEVRUBK-OBODGCLQSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 56, 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 "315.19601972"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H27O3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "315.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C/C=C\1/[C@@H](C=CC1=O)C/C=C\CCCC(=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 572, 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 "315.19601972"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}