PC-Compounds ::= {
{
id {
id cid 52921972
},
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,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22
},
aid2 {
7,
23,
51,
23,
5,
6,
7,
24,
11,
25,
26,
12,
16,
13,
9,
10,
27,
28,
14,
29,
30,
15,
31,
32,
14,
33,
13,
34,
35,
36,
18,
37,
38,
17,
39,
21,
40,
41,
42,
43,
20,
21,
44,
45,
22,
46,
47,
48,
23,
49,
50
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
planar {
left 6,
ltop 4,
lbottom 12,
right 16,
rtop 17,
rbottom 39,
parity same,
type planar
},
planar {
left 11,
ltop 5,
lbottom 33,
right 14,
rtop 9,
rbottom 36,
parity same,
type planar
},
planar {
left 17,
ltop 16,
lbottom 40,
right 21,
rtop 48,
rbottom 19,
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 {
{ 68923, 10, -4 },
{ 4516, 10, -3 },
{ 62481, 10, -4 },
{ 71711, 10, -4 },
{ 622, 10, -2 },
{ 79801, 10, -4 },
{ 74801, 10, -4 },
{ 33669, 10, -4 },
{ 43179, 10, -4 },
{ 3159, 10, -3 },
{ 54769, 10, -4 },
{ 87891, 10, -4 },
{ 84801, 10, -4 },
{ 45258, 10, -4 },
{ 22079, 10, -4 },
{ 79801, 10, -4 },
{ 71141, 10, -4 },
{ 2, 10, 0 },
{ 62481, 10, -4 },
{ 62481, 10, -4 },
{ 71141, 10, -4 },
{ 5382, 10, -3 },
{ 5382, 10, -3 },
{ 67327, 10, -4 },
{ 65111, 10, -4 },
{ 57315, 10, -4 },
{ 27473, 10, -4 },
{ 32806, 10, -4 },
{ 49376, 10, -4 },
{ 44042, 10, -4 },
{ 37786, 10, -4 },
{ 32453, 10, -4 },
{ 56058, 10, -4 },
{ 93788, 10, -4 },
{ 88446, 10, -4 },
{ 40651, 10, -4 },
{ 15883, 10, -4 },
{ 21216, 10, -4 },
{ 85171, 10, -4 },
{ 65772, 10, -4 },
{ 26064, 10, -4 },
{ 18711, 10, -4 },
{ 13936, 10, -4 },
{ 56375, 10, -4 },
{ 6036, 10, -3 },
{ 68586, 10, -4 },
{ 64601, 10, -4 },
{ 7651, 10, -3 },
{ 47715, 10, -4 },
{ 517, 10, -2 },
{ 4516, 10, -3 }
},
y {
{ -44839, 10, -4 },
{ 38639, 10, -4 },
{ 38639, 10, -4 },
{ -27239, 10, -4 },
{ -24148, 10, -4 },
{ -21361, 10, -4 },
{ -36749, 10, -4 },
{ -14878, 10, -4 },
{ -17968, 10, -4 },
{ -5096, 10, -4 },
{ -3084, 10, -3 },
{ -27239, 10, -4 },
{ -36749, 10, -4 },
{ -2775, 10, -3 },
{ -2006, 10, -4 },
{ -11361, 10, -4 },
{ -6361, 10, -4 },
{ 7775, 10, -4 },
{ 8639, 10, -4 },
{ 18639, 10, -4 },
{ 3639, 10, -4 },
{ 23639, 10, -4 },
{ 33639, 10, -4 },
{ -31623, 10, -4 },
{ -18674, 10, -4 },
{ -20331, 10, -4 },
{ -15094, 10, -4 },
{ -21018, 10, -4 },
{ -17752, 10, -4 },
{ -11828, 10, -4 },
{ -488, 10, -3 },
{ 1043, 10, -4 },
{ -36904, 10, -4 },
{ -25323, 10, -4 },
{ -41765, 10, -4 },
{ -31898, 10, -4 },
{ -2223, 10, -4 },
{ -8146, 10, -4 },
{ -8261, 10, -4 },
{ -9461, 10, -4 },
{ 9064, 10, -4 },
{ 1384, 10, -3 },
{ 6486, 10, -4 },
{ 9716, 10, -4 },
{ 2813, 10, -4 },
{ 17563, 10, -4 },
{ 24465, 10, -4 },
{ 6739, 10, -4 },
{ 24716, 10, -4 },
{ 17813, 10, -4 },
{ 44839, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
4
},
aid2 {
5
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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
000808010000480800120001000040000480000881838800000A00000000000000000000000000
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 "(E,7Z)-7-[(5R)-5-[(Z)-oct-2-enyl]-4-oxo-cyclopent-2-en-1-y
lidene]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 "(E,7Z)-7-[(5R)-5-[(Z)-oct-2-enyl]-4-oxo-1-cyclopent-2-enyl
idene]-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 "(E,7Z)-7-[(5R)-5-[(Z)-oct-2-en
yl]-4-oxocyclopent-2-en-1-ylidene]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 "(E,7Z)-7-[(5R)-5-[(Z)-oct-2-enyl]-4-oxocyclopent-2-en-1-yl
idene]hept-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 "(E,7Z)-7-[(5R)-5-[(Z)-oct-2-enyl]-4-oxidanylidene-cyclopen
t-2-en-1-ylidene]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 "(E,7Z)-7-[(5R)-4-keto-5-[(Z)-oct-2-enyl]cyclopent-2-en-1-y
lidene]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/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/
b9-7+,10-6-,17-12-/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YSKQXUAGHQCEPJ-UDELYLQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 47, 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 "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=CCC1C(=CC=CCCCC(=O)O)C=CC1=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@@H]1/C(=C\C=C\CCCC(=O)O)/C=CC1=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 1,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}