PC-Compounds ::= {
{
id {
id cid 56603739
},
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,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
11,
11,
12,
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,
51,
23,
5,
6,
7,
24,
11,
25,
26,
8,
13,
10,
27,
10,
12,
14,
28,
29,
30,
17,
31,
15,
32,
33,
18,
34,
19,
35,
36,
22,
37,
38,
17,
20,
39,
40,
41,
19,
42,
43,
21,
44,
45,
23,
46,
47,
48,
49,
50
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 24,
parity any,
type tetrahedral
},
planar {
left 6,
ltop 4,
lbottom 8,
right 13,
rtop 18,
rbottom 34,
parity same,
type planar
},
planar {
left 11,
ltop 5,
lbottom 31,
right 17,
rtop 16,
rbottom 41,
parity any,
type planar
},
planar {
left 18,
ltop 13,
lbottom 42,
right 19,
rtop 43,
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,
51
},
conformers {
{
x {
{ 119356, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 93665, 10, -4 },
{ 84154, 10, -4 },
{ 101755, 10, -4 },
{ 96755, 10, -4 },
{ 109845, 10, -4 },
{ 84434, 10, -4 },
{ 106755, 10, -4 },
{ 76723, 10, -4 },
{ 75774, 10, -4 },
{ 101755, 10, -4 },
{ 84434, 10, -4 },
{ 75774, 10, -4 },
{ 59781, 10, -4 },
{ 67212, 10, -4 },
{ 93094, 10, -4 },
{ 93094, 10, -4 },
{ 5027, 10, -3 },
{ 42839, 10, -4 },
{ 67114, 10, -4 },
{ 33328, 10, -4 },
{ 92695, 10, -4 },
{ 87065, 10, -4 },
{ 79268, 10, -4 },
{ 9311, 10, -3 },
{ 9054, 10, -3 },
{ 86555, 10, -4 },
{ 110399, 10, -4 },
{ 78012, 10, -4 },
{ 69668, 10, -4 },
{ 73654, 10, -4 },
{ 107124, 10, -4 },
{ 78328, 10, -4 },
{ 82314, 10, -4 },
{ 8188, 10, -3 },
{ 77894, 10, -4 },
{ 5687, 10, -3 },
{ 64666, 10, -4 },
{ 65923, 10, -4 },
{ 87725, 10, -4 },
{ 98464, 10, -4 },
{ 53181, 10, -4 },
{ 45384, 10, -4 },
{ 39928, 10, -4 },
{ 47724, 10, -4 },
{ 70214, 10, -4 },
{ 61744, 10, -4 },
{ 64014, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -22646, 10, -4 },
{ -40141, 10, -4 },
{ -23668, 10, -4 },
{ -25737, 10, -4 },
{ -22646, 10, -4 },
{ -19859, 10, -4 },
{ -35247, 10, -4 },
{ -25737, 10, -4 },
{ 20141, 10, -4 },
{ -35247, 10, -4 },
{ -29338, 10, -4 },
{ 25141, 10, -4 },
{ -9859, 10, -4 },
{ 10141, 10, -4 },
{ 35141, 10, -4 },
{ -32939, 10, -4 },
{ -26248, 10, -4 },
{ -4859, 10, -4 },
{ 5141, 10, -4 },
{ -29849, 10, -4 },
{ -3654, 10, -3 },
{ 40141, 10, -4 },
{ -3345, 10, -3 },
{ -19613, 10, -4 },
{ -17172, 10, -4 },
{ -18829, 10, -4 },
{ -40263, 10, -4 },
{ 19065, 10, -4 },
{ 25967, 10, -4 },
{ -40263, 10, -4 },
{ -35402, 10, -4 },
{ 26218, 10, -4 },
{ 19315, 10, -4 },
{ -6759, 10, -4 },
{ 11218, 10, -4 },
{ 4315, 10, -4 },
{ 34065, 10, -4 },
{ 40967, 10, -4 },
{ -38413, 10, -4 },
{ -36756, 10, -4 },
{ -20183, 10, -4 },
{ -7959, 10, -4 },
{ 8241, 10, -4 },
{ -24374, 10, -4 },
{ -26032, 10, -4 },
{ -42014, 10, -4 },
{ -40357, 10, -4 },
{ 45511, 10, -4 },
{ 43241, 10, -4 },
{ 34772, 10, -4 },
{ -38225, 10, -4 }
},
style {
annotation {
wavy,
crossed
},
aid1 {
4,
11
},
aid2 {
5,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 495, 10, 0 }
},
{
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 1
},
{
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 11
},
{
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
00000000000000000000001A00000800000D048080000208000002008802A0D208000000002000
000808010000480800120001000040000480000881838800000E00000000000000000000000000
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 "7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]
hept-5-enoic acid"
},
{
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 "7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxo-1-cyclopent-2-enyl]-
5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclope
nt-2-en-1-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]h
ept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(5E)-5-[(E)-oct-2-enylidene]-4-oxidanylidene-cyclopent-
2-en-1-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(5E)-4-keto-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-yl]
hept-5-enoic acid"
},
{
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)/b9-
7?,10-6+,18-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VHRUMKCAEVRUBK-KRCOGZIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.4"
},
{
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(C=CC1=O)CC=CCCCC(=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 { 544, 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 "316.20384475"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 2,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}