PC-Compounds ::= {
{
id {
id cid 6917582
},
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
},
element {
br,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
22,
22,
22,
23,
23,
23
},
aid2 {
19,
7,
12,
8,
30,
10,
17,
22,
21,
23,
8,
9,
24,
10,
25,
13,
14,
11,
12,
15,
16,
19,
26,
20,
27,
17,
28,
18,
29,
18,
31,
21,
21,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 9,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 10,
bottom 7,
below 25,
parity counterclockwise,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 2868, 10, -3 },
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 81301, 10, -4 },
{ 31963, 10, -4 },
{ 103991, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 119042, 10, -4 },
{ 121312, 10, -4 },
{ 112842, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 17742, 10, -4 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 17847, 10, -4 },
{ -2847, 10, -4 },
{ 12708, 10, -4 },
{ 2292, 10, -4 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 12775, 10, -4 },
{ -125, 10, -2 },
{ -37, 10, -2 },
{ 187, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ 24046, 10, -4 },
{ -9046, 10, -4 },
{ 237, 10, -2 },
{ -829, 10, -4 },
{ 6, 10, -2 },
{ 18156, 10, -4 },
{ 9696, 10, -4 },
{ 7394, 10, -4 },
{ -17869, 10, -4 },
{ -94, 10, -2 },
{ -7131, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
11,
11,
12,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
9,
3,
13,
14,
12,
15,
16,
19,
20,
17,
18,
18,
21,
21
}
}
}
}
}
},
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 { 431, 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 3
},
{
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 '00000371C07838000010000000000000000000000000000000003460
80000000000000914000001A0040080001AC14A098023206800006008802A05200020208002420
040888014608E80D363684351A827960A4E0110BAB97CAE8FC8E21000110000804004200022000
100800000000000000'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,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-c
hroman-4-one"
},
{
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,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-3,
4-dihydro-2H-1-benzopyran-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydrox
y-6-methoxy-2,3-dihydrochromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-2,
3-dihydrochromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R)-2-(3-bromanyl-4-methoxy-phenyl)-6-methoxy-3-oxidan
yl-2,3-dihydrochromen-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-c
hroman-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H15BrO5/c1-21-10-4-6-13-11(8-10)15(19)16(20)17
(23-13)9-3-5-14(22-2)12(18)7-9/h3-8,16-17,20H,1-2H3/t16-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LSFAWTODWZZGOF-DLBZAZTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "378.01029"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H15BrO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC2=C(C=C1)OC(C(C2=O)O)C3=CC(=C(C=C3)OC)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC2=C(C=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)OC)Br"
},
{
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 { 65, 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 "378.01029"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}