PC-Compounds ::= {
{
id {
id cid 1893481
},
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
},
element {
o,
o,
o,
o,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
9,
9,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
12,
24,
8,
10,
12,
6,
8,
12,
27,
10,
11,
8,
9,
14,
10,
15,
13,
28,
19,
20,
16,
29,
17,
30,
17,
31,
32,
21,
22,
23,
21,
33,
22,
34,
35,
36,
25,
37,
38,
26,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 12,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
planar {
left 6,
ltop 5,
lbottom 10,
right 11,
rtop 13,
rbottom 28,
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
},
conformers {
{
x {
{ 62812, 10, -4 },
{ 80133, 10, -4 },
{ 80133, 10, -4 },
{ 52964, 10, -4 },
{ 71473, 10, -4 },
{ 71473, 10, -4 },
{ 88793, 10, -4 },
{ 80133, 10, -4 },
{ 88793, 10, -4 },
{ 80133, 10, -4 },
{ 62812, 10, -4 },
{ 62812, 10, -4 },
{ 52964, 10, -4 },
{ 97733, 10, -4 },
{ 97733, 10, -4 },
{ 106793, 10, -4 },
{ 106793, 10, -4 },
{ 33268, 10, -4 },
{ 49544, 10, -4 },
{ 46537, 10, -4 },
{ 39696, 10, -4 },
{ 36688, 10, -4 },
{ 2342, 10, -3 },
{ 54152, 10, -4 },
{ 2, 10, 0 },
{ 54152, 10, -4 },
{ 71473, 10, -4 },
{ 62812, 10, -4 },
{ 97661, 10, -4 },
{ 97661, 10, -4 },
{ 112151, 10, -4 },
{ 112151, 10, -4 },
{ 53529, 10, -4 },
{ 48657, 10, -4 },
{ 37576, 10, -4 },
{ 32703, 10, -4 },
{ 2342, 10, -3 },
{ 17314, 10, -4 },
{ 48046, 10, -4 },
{ 52032, 10, -4 },
{ 14174, 10, -4 },
{ 1788, 10, -3 },
{ 25826, 10, -4 },
{ 60352, 10, -4 },
{ 54152, 10, -4 },
{ 47952, 10, -4 }
},
y {
{ 15671, 10, -4 },
{ 15671, 10, -4 },
{ -24329, 10, -4 },
{ 7408, 10, -4 },
{ 671, 10, -4 },
{ -9329, 10, -4 },
{ 671, 10, -4 },
{ 5671, 10, -4 },
{ -9329, 10, -4 },
{ -14329, 10, -4 },
{ -14329, 10, -4 },
{ 5671, 10, -4 },
{ -16065, 10, -4 },
{ 6018, 10, -4 },
{ -14675, 10, -4 },
{ 88, 10, -3 },
{ -9537, 10, -4 },
{ -19538, 10, -4 },
{ -25461, 10, -4 },
{ -8405, 10, -4 },
{ -27198, 10, -4 },
{ -10141, 10, -4 },
{ -21274, 10, -4 },
{ 20671, 10, -4 },
{ -30671, 10, -4 },
{ 30671, 10, -4 },
{ 6871, 10, -4 },
{ -20529, 10, -4 },
{ 12218, 10, -4 },
{ -20875, 10, -4 },
{ 4, 10, -1 },
{ -12657, 10, -4 },
{ -30211, 10, -4 },
{ -2579, 10, -4 },
{ -33025, 10, -4 },
{ -5392, 10, -4 },
{ -15074, 10, -4 },
{ -20198, 10, -4 },
{ 21748, 10, -4 },
{ 14845, 10, -4 },
{ -28551, 10, -4 },
{ -36498, 10, -4 },
{ -32792, 10, -4 },
{ 30671, 10, -4 },
{ 36871, 10, -4 },
{ 30671, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
9,
13,
13,
14,
15,
16,
18,
18,
19,
20
},
aid2 {
12,
9,
14,
15,
19,
20,
16,
17,
17,
21,
22,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 583, 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 4
},
{
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 5
},
{
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 '00000371E07838000000000000000000000000000000000000003060
C0000000000000C14000001A00000000000D04A098023208800004008802A0D208000200002400
000888010000C808203688151082210024E0000889878BC8F08EC0000000001000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(2R,3E)-3-[(4-ethylphenyl)methylene]-1,4-dioxo-tetralin-2-carboxylate"
},
{
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 "(2R,3E)-3-[(4-ethylphenyl)methylidene]-1,4-dioxo-2-naphtha
lenecarboxylic acid ethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(2R,3E)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-c
arboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(2R,3E)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(2R,3E)-3-[(4-ethylphenyl)methylidene]-1,4-bis(oxidanylidene)naphthalene-2-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3E)-3-(4-ethylbenzylidene)-1,4-diketo-tetralin-2-carbo
xylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25)
26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-13,19H,3-4H2,1-2H3/b18-13+/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GINLAOXDNWKOQQ-HJDVLLJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "348.13615911"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC=C(C=C1)C=C2C(C(=O)C3=CC=CC=C3C2=O)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC=C(C=C1)/C=C/2\[C@H](C(=O)C3=CC=CC=C3C2=O)C(=O)OCC"
},
{
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 { 604, 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 "348.13615911"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}