PC-Compounds ::= {
{
id {
id cid 16061109
},
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
},
isotope {
{
aid 37,
value 2
},
{
aid 38,
value 2
},
{
aid 42,
value 2
},
{
aid 43,
value 2
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
8,
23,
51,
23,
5,
6,
7,
24,
10,
25,
26,
8,
13,
9,
27,
9,
30,
16,
31,
12,
14,
28,
29,
17,
32,
33,
18,
34,
20,
35,
36,
16,
19,
37,
38,
39,
22,
40,
41,
20,
44,
21,
42,
43,
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,
double,
single,
single,
single,
single,
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 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
planar {
left 6,
ltop 4,
lbottom 8,
right 13,
rtop 18,
rbottom 34,
parity same,
type planar
},
planar {
left 10,
ltop 5,
lbottom 31,
right 16,
rtop 15,
rbottom 39,
parity same,
type planar
},
planar {
left 18,
ltop 13,
lbottom 44,
right 20,
rtop 14,
rbottom 45,
parity same,
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 {
{ 95867, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 70176, 10, -4 },
{ 60666, 10, -4 },
{ 78266, 10, -4 },
{ 73266, 10, -4 },
{ 86356, 10, -4 },
{ 83266, 10, -4 },
{ 53234, 10, -4 },
{ 78266, 10, -4 },
{ 86927, 10, -4 },
{ 78266, 10, -4 },
{ 78266, 10, -4 },
{ 41645, 10, -4 },
{ 43724, 10, -4 },
{ 86927, 10, -4 },
{ 69606, 10, -4 },
{ 39565, 10, -4 },
{ 69606, 10, -4 },
{ 37486, 10, -4 },
{ 95587, 10, -4 },
{ 27976, 10, -4 },
{ 69206, 10, -4 },
{ 63576, 10, -4 },
{ 5578, 10, -3 },
{ 69622, 10, -4 },
{ 76146, 10, -4 },
{ 7216, 10, -3 },
{ 86911, 10, -4 },
{ 54523, 10, -4 },
{ 89047, 10, -4 },
{ 93032, 10, -4 },
{ 83636, 10, -4 },
{ 80387, 10, -4 },
{ 84372, 10, -4 },
{ 3558, 10, -3 },
{ 47709, 10, -4 },
{ 39116, 10, -4 },
{ 84806, 10, -4 },
{ 80821, 10, -4 },
{ 33501, 10, -4 },
{ 4563, 10, -3 },
{ 64237, 10, -4 },
{ 64237, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 98687, 10, -4 },
{ 100956, 10, -4 },
{ 92487, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -25016, 10, -4 },
{ 13599, 10, -4 },
{ -2874, 10, -4 },
{ -28106, 10, -4 },
{ -25016, 10, -4 },
{ -22228, 10, -4 },
{ -37617, 10, -4 },
{ -28106, 10, -4 },
{ -37617, 10, -4 },
{ -31707, 10, -4 },
{ 17772, 10, -4 },
{ 22772, 10, -4 },
{ -12228, 10, -4 },
{ 7772, 10, -4 },
{ -18836, 10, -4 },
{ -28617, 10, -4 },
{ 32772, 10, -4 },
{ -7228, 10, -4 },
{ -9054, 10, -4 },
{ 2772, 10, -4 },
{ 727, 10, -4 },
{ 37772, 10, -4 },
{ 3818, 10, -4 },
{ -21982, 10, -4 },
{ -19542, 10, -4 },
{ -21199, 10, -4 },
{ -42633, 10, -4 },
{ 23598, 10, -4 },
{ 16695, 10, -4 },
{ -42633, 10, -4 },
{ -37772, 10, -4 },
{ 16946, 10, -4 },
{ 23848, 10, -4 },
{ -9128, 10, -4 },
{ 1946, 10, -4 },
{ 8848, 10, -4 },
{ -20125, 10, -4 },
{ -17546, 10, -4 },
{ -32766, 10, -4 },
{ 38598, 10, -4 },
{ 31695, 10, -4 },
{ -10343, 10, -4 },
{ -7765, 10, -4 },
{ -10328, 10, -4 },
{ 5872, 10, -4 },
{ 944, 10, -4 },
{ 6867, 10, -4 },
{ 32402, 10, -4 },
{ 40872, 10, -4 },
{ 43141, 10, -4 },
{ 15515, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
4
},
aid2 {
5
}
}
}
}
}
},
charge 0,
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 { 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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enyliden
e]-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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enyliden
e]-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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-
5-[(Z)-oct-2-enylidene]-4-oxocyclopent-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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enyliden
e]-4-oxocyclopent-2-en-1-yl]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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-5-[(Z)-oct-2-enyliden
e]-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 "(Z)-3,3,4,4-tetradeuterio-7-[(1S,5E)-4-keto-5-[(Z)-oct-2-e
nylidene]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+/t17-/m0/s1/i8D2,11D2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VHRUMKCAEVRUBK-IYZFCGLQSA-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 "320.22895173"
},
{
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 "320.5"
},
{
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 "[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@H]\1C=CC(=O)/C1=
C/C=C\CCCCC"
},
{
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 "320.22895173"
}
},
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 4,
covalent-unit 1,
tautomers -1
}
}
}