PC-Compounds ::= {
{
id {
id cid 16195793
},
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
},
element {
br,
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,
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,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26
},
aid2 {
20,
9,
12,
9,
15,
17,
44,
17,
26,
45,
8,
10,
11,
27,
9,
28,
29,
30,
13,
14,
12,
31,
17,
18,
32,
19,
33,
16,
34,
35,
21,
22,
20,
36,
20,
37,
24,
38,
25,
39,
24,
25,
26,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 3,
bottom 8,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 5135, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 54641, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 23291, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ 5155, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -4845, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 2155, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ -1845, 10, -3 },
{ -2345, 10, -3 },
{ -845, 10, -3 },
{ 3655, 10, -3 },
{ 3655, 10, -3 },
{ 4155, 10, -3 },
{ -3345, 10, -3 },
{ -1845, 10, -3 },
{ -3345, 10, -3 },
{ -3845, 10, -3 },
{ -2345, 10, -3 },
{ -3845, 10, -3 },
{ 1465, 10, -3 },
{ 5473, 10, -4 },
{ 12376, 10, -4 },
{ -965, 10, -3 },
{ 965, 10, -3 },
{ 2345, 10, -3 },
{ 2345, 10, -3 },
{ -17373, 10, -4 },
{ -24276, 10, -4 },
{ 3965, 10, -3 },
{ 3965, 10, -3 },
{ -3655, 10, -3 },
{ -1225, 10, -3 },
{ -4465, 10, -3 },
{ -2035, 10, -3 },
{ -39527, 10, -4 },
{ -32624, 10, -4 },
{ -2155, 10, -3 },
{ -5155, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
10,
10,
13,
14,
16,
16,
18,
19,
21,
22,
23,
23
},
aid2 {
10,
3,
13,
14,
18,
19,
21,
22,
20,
20,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 492, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371E07838000010000000000000000000000000000000003060
80000000000000014000001A0040080001AD04B09803300880000600880220D208020208002020
040888004008E819362280311CA2700024C0010FBB9780C0F00EC2000000000000008400000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]meth
oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]meth
oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymeth
yl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]meth
oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]meth
oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R)-4-(4-bromophenyl)-2-(4-methylolbenzyl)oxy-3,4-dihy
dro-2H-pyran-6-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H19BrO5/c21-17-7-5-15(6-8-17)16-9-18(20(23)24)
26-19(10-16)25-12-14-3-1-13(11-22)2-4-14/h1-9,16,19,22H,10-12H2,(H,23,24)/t16-
,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UGKVTLTXZYWVMW-QFBILLFUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "418.04159"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19BrO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C=C(OC1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H](C=C(O[C@H]1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 76, 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 "418.04159"
}
},
count {
heavy-atom 26,
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
}
}
}