PC-Compounds ::= {
{
id {
id cid 24816800
},
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,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
br,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
28,
8,
15,
16,
22,
16,
18,
21,
18,
13,
14,
18,
19,
10,
11,
12,
16,
13,
31,
32,
14,
33,
34,
15,
35,
36,
37,
38,
39,
40,
17,
41,
19,
42,
43,
20,
26,
27,
23,
24,
25,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
28,
56,
29,
57,
30,
30,
58,
59
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 12,
bottom 17,
below 41,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 10484, 10, -3 },
{ 60878, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 3134, 10, -3 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 70388, 10, -4 },
{ 4, 10, 0 },
{ 4866, 10, -3 },
{ 3134, 10, -3 },
{ 45, 10, -1 },
{ 4866, 10, -3 },
{ 3134, 10, -3 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ 60878, 10, -4 },
{ 4, 10, 0 },
{ 70388, 10, -4 },
{ 78479, 10, -4 },
{ 3134, 10, -3 },
{ 2, 10, 0 },
{ 3134, 10, -3 },
{ 2134, 10, -3 },
{ 4134, 10, -3 },
{ 87614, 10, -4 },
{ 77433, 10, -4 },
{ 95704, 10, -4 },
{ 85524, 10, -4 },
{ 94659, 10, -4 },
{ 54766, 10, -4 },
{ 50781, 10, -4 },
{ 29219, 10, -4 },
{ 25234, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 50781, 10, -4 },
{ 54766, 10, -4 },
{ 25234, 10, -4 },
{ 29219, 10, -4 },
{ 52185, 10, -4 },
{ 634, 10, -2 },
{ 55508, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 2514, 10, -3 },
{ 3134, 10, -3 },
{ 3754, 10, -3 },
{ 2134, 10, -3 },
{ 1514, 10, -3 },
{ 2134, 10, -3 },
{ 4134, 10, -3 },
{ 4754, 10, -3 },
{ 4134, 10, -3 },
{ 88262, 10, -4 },
{ 71769, 10, -4 },
{ 84875, 10, -4 },
{ 99675, 10, -4 }
},
y {
{ 27101, 10, -4 },
{ 1039, 10, -3 },
{ 1848, 10, -3 },
{ 2714, 10, -3 },
{ -25181, 10, -4 },
{ -25181, 10, -4 },
{ -10181, 10, -4 },
{ 1348, 10, -3 },
{ 9819, 10, -4 },
{ 4819, 10, -4 },
{ 4819, 10, -4 },
{ 1848, 10, -3 },
{ -5181, 10, -4 },
{ -5181, 10, -4 },
{ 1848, 10, -3 },
{ 1848, 10, -3 },
{ 2657, 10, -3 },
{ -20181, 10, -4 },
{ 2348, 10, -3 },
{ 29358, 10, -4 },
{ -35181, 10, -4 },
{ 2714, 10, -3 },
{ -45181, 10, -4 },
{ -35181, 10, -4 },
{ -35181, 10, -4 },
{ 2529, 10, -3 },
{ 39303, 10, -4 },
{ 31168, 10, -4 },
{ 45181, 10, -4 },
{ 41113, 10, -4 },
{ 3743, 10, -4 },
{ 10646, 10, -4 },
{ 10646, 10, -4 },
{ 3743, 10, -4 },
{ 24585, 10, -4 },
{ 206, 10, -2 },
{ -11007, 10, -4 },
{ -4104, 10, -4 },
{ -4104, 10, -4 },
{ -11007, 10, -4 },
{ 12955, 10, -4 },
{ 32234, 10, -4 },
{ 2967, 10, -3 },
{ 3024, 10, -3 },
{ 32509, 10, -4 },
{ 2404, 10, -3 },
{ -45181, 10, -4 },
{ -51381, 10, -4 },
{ -45181, 10, -4 },
{ -28981, 10, -4 },
{ -35181, 10, -4 },
{ -41381, 10, -4 },
{ -41381, 10, -4 },
{ -35181, 10, -4 },
{ -28981, 10, -4 },
{ 19124, 10, -4 },
{ 41824, 10, -4 },
{ 51347, 10, -4 },
{ 44758, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
20,
20,
26,
27,
28,
29
},
aid2 {
12,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 667, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B38000010000000000000000000000001000000003C40
00000000000000010000001E0044000001AE5CE19806320883100400A80320F218000200002000
040888013800B80820B28091108C2000248600888A17FED8E28F00000010000000000000002000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "O1-tert-butyl O4-methyl
4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]piperidine-1,4-dicarbox
ylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]pipe
ridine-1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-O-tert-butyl 4-O-methyl
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicar
boxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-O-tert-butyl 4-O-methyl
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicar
boxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "O1-tert-butyl O4-methyl
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicar
boxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]piperidine-
1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-2
5,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H
2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TUPORYHUHGZTIH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.12598"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29BrN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "481.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 774, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.12598"
}
},
count {
heavy-atom 30,
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
}
}
}