PC-Compounds ::= {
{
id {
id cid 52794168
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
24
},
aid2 {
7,
8,
20,
24,
21,
39,
16,
21,
9,
11,
13,
9,
10,
15,
21,
25,
26,
14,
27,
14,
28,
16,
18,
19,
17,
29,
30,
31,
32,
33,
17,
34,
20,
35,
22,
36,
23,
23,
37,
38,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 21,
bottom 15,
below 25,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 6,
lbottom 29,
right 17,
rtop 34,
rbottom 16,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 4269, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 68671, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 23291, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 }
},
y {
{ -1845, 10, -3 },
{ 2655, 10, -3 },
{ -4345, 10, -3 },
{ 3155, 10, -3 },
{ -2845, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -2845, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ -1345, 10, -3 },
{ -3345, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ -3345, 10, -3 },
{ 4655, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ -2535, 10, -3 },
{ -35, 10, -3 },
{ -2465, 10, -3 },
{ -35, 10, -3 },
{ 1465, 10, -3 },
{ -1655, 10, -3 },
{ -38819, 10, -4 },
{ -3655, 10, -3 },
{ -28081, 10, -4 },
{ 1345, 10, -3 },
{ 2035, 10, -3 },
{ 4465, 10, -3 },
{ 5275, 10, -3 },
{ 4465, 10, -3 },
{ -4655, 10, -3 },
{ 26181, 10, -4 },
{ 3465, 10, -3 },
{ 36919, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
10,
11,
12,
12,
18,
19,
20,
22
},
aid2 {
9,
11,
9,
10,
1,
14,
14,
18,
19,
20,
22,
23,
23
}
}
}
}
}
},
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 { 459, 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 5
},
{
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 7
},
{
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
00000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420
000888014608C80D263284351E827920A4C0110BA9878AC8B08E00000100000000000000020000
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 "(2R)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxo-prop-1-enyl]pheno
xy]propanoic 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 "(2R)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenox
y]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxoprop
-1-enyl]phenoxy]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenox
y]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[3-[(E)-3-(3-methoxyphenyl)-3-oxidanylidene-prop-1-
enyl]phenoxy]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[3-[(E)-3-keto-3-(3-methoxyphenyl)prop-1-enyl]pheno
xy]propionic 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/C19H18O5/c1-13(19(21)22)24-17-8-3-5-14(11-17)9-10
-18(20)15-6-4-7-16(12-15)23-2/h3-13H,1-2H3,(H,21,22)/b10-9+/t13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VRQYVBJDUMDDCU-WTNCMQEWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "326.11542367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H18O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)O)OC1=CC=CC(=C1)C=CC(=O)C2=CC(=CC=C2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H](C(=O)O)OC1=CC=CC(=C1)/C=C/C(=O)C2=CC(=CC=C2)OC"
},
{
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 { 728, 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 "326.11542367"
}
},
count {
heavy-atom 24,
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
}
}
}