PC-Compounds ::= {
{
id {
id cid 6433506
},
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
},
element {
ca,
o,
o,
o,
o,
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
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value -1
},
{
aid 3,
value -1
}
}
},
bonds {
aid1 {
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15
},
aid2 {
16,
17,
16,
17,
8,
10,
18,
9,
11,
19,
12,
20,
13,
21,
22,
23,
24,
25,
26,
27,
14,
28,
15,
29,
16,
30,
17,
31
},
order {
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 10,
lbottom 18,
right 8,
rtop 20,
rbottom 12,
parity opposite,
type planar
},
planar {
left 7,
ltop 11,
lbottom 19,
right 9,
rtop 21,
rbottom 13,
parity opposite,
type planar
},
planar {
left 12,
ltop 8,
lbottom 28,
right 14,
rtop 30,
rbottom 16,
parity opposite,
type planar
},
planar {
left 13,
ltop 9,
lbottom 29,
right 15,
rtop 31,
rbottom 17,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 141244, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 144344, 10, -4 },
{ 146613, 10, -4 },
{ 138144, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -68, 10, -2 },
{ -68, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -969, 10, -4 },
{ 75, 10, -2 },
{ 9769, 10, -4 },
{ 9769, 10, -4 },
{ 75, 10, -2 },
{ -969, 10, -4 },
{ -68, 10, -2 },
{ -68, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 117, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371C07038000000080000000000000000000000000000000000
00000000000000000000001A00000000000800808000020800000000880020D208000000000000
000808000000400804000001000010000000000081800000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;(2E,4E)-hexa-2,4-dienoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;(2E,4E)-hexa-2,4-dienoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;(2E,4E)-hexa-2,4-dienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;(2E,4E)-hexa-2,4-dienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;(2E,4E)-hexa-2,4-dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "calcium;disorbate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8
);/q;;+2/p-2/b2*3-2+,5-4+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MCFVRESNTICQSJ-RJNTXXOISA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.0517998"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H14CaO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 803, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "262.0517998"
}
},
count {
heavy-atom 17,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}