PC-Compounds ::= {
{
id {
id cid 24794036
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
28,
28,
28
},
aid2 {
16,
6,
19,
20,
21,
27,
12,
15,
16,
17,
8,
9,
11,
29,
10,
12,
30,
13,
31,
32,
14,
33,
34,
15,
35,
36,
37,
38,
14,
39,
40,
41,
42,
43,
44,
17,
18,
19,
45,
20,
46,
47,
22,
23,
25,
48,
26,
49,
25,
26,
27,
50,
51,
28,
52,
53,
54
},
order {
double,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 83468, 10, -4 },
{ 104291, 10, -4 },
{ 148139, 10, -4 },
{ 55321, 10, -4 },
{ 73686, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81777, 10, -4 },
{ 88468, 10, -4 },
{ 98413, 10, -4 },
{ 114236, 10, -4 },
{ 118304, 10, -4 },
{ 120114, 10, -4 },
{ 134127, 10, -4 },
{ 128249, 10, -4 },
{ 130059, 10, -4 },
{ 144072, 10, -4 },
{ 14995, 10, -3 },
{ 38066, 10, -4 },
{ 38066, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 83066, 10, -4 },
{ 96704, 10, -4 },
{ 103986, 10, -4 },
{ 114659, 10, -4 },
{ 117592, 10, -4 },
{ 130771, 10, -4 },
{ 133703, 10, -4 },
{ 154966, 10, -4 },
{ 153594, 10, -4 },
{ 144934, 10, -4 }
},
y {
{ -16227, 10, -4 },
{ 10797, 10, -4 },
{ 9182, 10, -4 },
{ -4135, 10, -4 },
{ -1227, 10, -4 },
{ 8718, 10, -4 },
{ 8773, 10, -4 },
{ -1227, 10, -4 },
{ 1412, 10, -3 },
{ -6574, 10, -4 },
{ 13773, 10, -4 },
{ -6227, 10, -4 },
{ 8981, 10, -4 },
{ -1435, 10, -4 },
{ 8773, 10, -4 },
{ -6227, 10, -4 },
{ -1227, 10, -4 },
{ -5294, 10, -4 },
{ 2137, 10, -4 },
{ 1092, 10, -4 },
{ 8137, 10, -4 },
{ -999, 10, -4 },
{ 16227, 10, -4 },
{ 6046, 10, -4 },
{ -2044, 10, -4 },
{ 15182, 10, -4 },
{ 5001, 10, -4 },
{ 13091, 10, -4 },
{ 17273, 10, -4 },
{ -9727, 10, -4 },
{ 18818, 10, -4 },
{ 1891, 10, -3 },
{ -11364, 10, -4 },
{ -11271, 10, -4 },
{ 18522, 10, -4 },
{ 18522, 10, -4 },
{ -10976, 10, -4 },
{ -10976, 10, -4 },
{ 14818, 10, -4 },
{ 792, 10, -3 },
{ -374, 10, -4 },
{ -7272, 10, -4 },
{ 7696, 10, -4 },
{ 14599, 10, -4 },
{ -11359, 10, -4 },
{ -4868, 10, -4 },
{ -1626, 10, -4 },
{ -6015, 10, -4 },
{ 21891, 10, -4 },
{ -7708, 10, -4 },
{ 20198, 10, -4 },
{ 9447, 10, -4 },
{ 18107, 10, -4 },
{ 16735, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
7,
8,
17,
18,
21,
21,
22,
23,
24,
24
},
aid2 {
6,
19,
17,
29,
30,
18,
19,
22,
23,
25,
26,
25,
26
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 561, 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 0
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000003C60
80000000000000B1C000001E00040000000D0CE19E06328693100400A903A57252028208002622
00289821FE6CDA0D663A84B59F9639A8E6C6198AE9C7BFDC82CEA0000000000000004000000000
200000000000000000'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 "1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquin
oline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone"
},
{
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 "1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoqui
nolin-2-yl]-oxomethyl]-5-isoxazolyl]methoxy]phenyl]ethanone"
},
{
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 "1-[4-[[3-[(4aS,8aR)-3,4,4a<
/I>,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-
5-yl]methoxy]phenyl]ethanone"
},
{
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 "1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquin
oline-2-carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone"
},
{
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 "1-[4-[[3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoqui
nolin-2-yl]carbonyl]-1,2-oxazol-5-yl]methoxy]phenyl]ethanone"
},
{
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 "1-[4-[[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquin
oline-2-carbonyl]isoxazol-5-yl]methoxy]phenyl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H26N2O4/c1-15(25)16-6-8-19(9-7-16)27-14-20-12-
21(23-28-20)22(26)24-11-10-17-4-2-3-5-18(17)13-24/h6-9,12,17-18H,2-5,10-11,13-
14H2,1H3/t17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OMUPUDARRWMTKJ-ROUUACIJSA-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 "382.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC4CCCCC4C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CC=C(C=C1)OCC2=CC(=NO2)C(=O)N3CC[C@@H]4CCCC[C@H]4
C3"
},
{
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 { 726, 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 "382.18925731"
}
},
count {
heavy-atom 28,
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
}
}
}