PC-Compounds ::= {
{
id {
id cid 16745545
},
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
},
element {
br,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
15,
17,
17,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
30,
30,
30,
31,
31,
31
},
aid2 {
16,
10,
20,
18,
19,
11,
13,
20,
28,
30,
29,
31,
29,
11,
13,
15,
12,
14,
18,
16,
16,
17,
32,
33,
34,
19,
35,
36,
22,
21,
23,
37,
38,
24,
25,
29,
39,
40,
26,
41,
27,
42,
28,
43,
28,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 13,
below 15,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 8366, 10, -3 },
{ 65, 10, -1 },
{ 110321, 10, -4 },
{ 8366, 10, -3 },
{ 6634, 10, -3 },
{ 65, 10, -1 },
{ 144884, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 75, 10, -1 },
{ 8366, 10, -3 },
{ 9232, 10, -3 },
{ 75, 10, -1 },
{ 9232, 10, -3 },
{ 7, 10, 0 },
{ 8366, 10, -3 },
{ 10126, 10, -3 },
{ 10126, 10, -3 },
{ 110321, 10, -4 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 118962, 10, -4 },
{ 45, 10, -1 },
{ 118923, 10, -4 },
{ 127641, 10, -4 },
{ 127564, 10, -4 },
{ 136282, 10, -4 },
{ 136243, 10, -4 },
{ 35, 10, -1 },
{ 153564, 10, -4 },
{ 2, 10, 0 },
{ 64631, 10, -4 },
{ 669, 10, -2 },
{ 75369, 10, -4 },
{ 101188, 10, -4 },
{ 101188, 10, -4 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 43923, 10, -4 },
{ 50826, 10, -4 },
{ 113542, 10, -4 },
{ 127665, 10, -4 },
{ 12754, 10, -3 },
{ 141663, 10, -4 },
{ 150484, 10, -4 },
{ 158945, 10, -4 },
{ 156643, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 2282, 10, -3 },
{ -218, 10, -3 },
{ -2389, 10, -4 },
{ -1718, 10, -3 },
{ 1282, 10, -3 },
{ -19501, 10, -4 },
{ 28161, 10, -4 },
{ -28161, 10, -4 },
{ -10841, 10, -4 },
{ -218, 10, -3 },
{ -718, 10, -3 },
{ -218, 10, -3 },
{ 782, 10, -3 },
{ 782, 10, -3 },
{ -10841, 10, -4 },
{ 1282, 10, -3 },
{ 13166, 10, -4 },
{ -7527, 10, -4 },
{ 8028, 10, -4 },
{ -10841, 10, -4 },
{ -10841, 10, -4 },
{ 13061, 10, -4 },
{ -19501, 10, -4 },
{ 23061, 10, -4 },
{ 8095, 10, -4 },
{ 28094, 10, -4 },
{ 13128, 10, -4 },
{ 23128, 10, -4 },
{ -19501, 10, -4 },
{ 23195, 10, -4 },
{ -28161, 10, -4 },
{ -7741, 10, -4 },
{ -1621, 10, -3 },
{ -13941, 10, -4 },
{ 19366, 10, -4 },
{ -13727, 10, -4 },
{ -4735, 10, -4 },
{ -872, 10, -3 },
{ -25607, 10, -4 },
{ -21621, 10, -4 },
{ 2614, 10, -3 },
{ 1895, 10, -4 },
{ 34294, 10, -4 },
{ 10049, 10, -4 },
{ 17813, 10, -4 },
{ 20115, 10, -4 },
{ 28576, 10, -4 },
{ -21961, 10, -4 },
{ -28161, 10, -4 },
{ -34361, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
22,
22,
24,
25,
26,
27
},
aid2 {
15,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 891, 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 8
},
{
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 8
},
{
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 '00000371E0783C000010000000000000000000000000000000003040
80000000000000810000001A00400000018C44A09802320E800004008802A0D208020208002020
000888014608E82C26328C311E82302024C01108A987CBE82C0E20000000000000004000000000
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 "O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-isochro
men-7-yl] O1-methyl butanedioate"
},
{
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 "butanedioic acid
O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester
O1-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-O-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo
isochromen-7-yl] 1-O-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-O-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochro
men-7-yl] 1-O-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidan
ylidene)isochromen-7-yl] O1-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "succinic acid
O4-[5-bromo-6,8-diketo-3-(4-methoxyphenyl)-7-methyl-isochromen-7-yl] ester
O1-methyl 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/C22H19BrO8/c1-22(31-18(25)9-8-17(24)29-3)20(26)15
-11-30-16(10-14(15)19(23)21(22)27)12-4-6-13(28-2)7-5-12/h4-7,10-11H,8-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VVZFCLWSBDXRKE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "490.02633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H19BrO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=
O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=
O)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 { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.02633"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}