PC-Compounds ::= {
{
id {
id cid 46902457
},
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
},
element {
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,
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,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
3,
10,
18,
21,
5,
12,
8,
9,
35,
6,
7,
26,
9,
10,
27,
8,
28,
29,
11,
30,
31,
32,
33,
34,
13,
14,
36,
37,
38,
15,
39,
16,
40,
17,
41,
17,
42,
18,
19,
20,
43,
21,
22,
23,
24,
44,
25,
45,
25,
46,
47
},
order {
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 7,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 11,
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
},
conformers {
{
x {
{ 118009, 10, -4 },
{ 41671, 10, -4 },
{ 112172, 10, -4 },
{ 8539, 10, -3 },
{ 10271, 10, -3 },
{ 10271, 10, -3 },
{ 9405, 10, -3 },
{ 8539, 10, -3 },
{ 9405, 10, -3 },
{ 112172, 10, -4 },
{ 7673, 10, -3 },
{ 115279, 10, -4 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 59409, 10, -4 },
{ 50749, 10, -4 },
{ 49718, 10, -4 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 10361, 10, -3 },
{ 10361, 10, -3 },
{ 98035, 10, -4 },
{ 90065, 10, -4 },
{ 8002, 10, -3 },
{ 90065, 10, -4 },
{ 98035, 10, -4 },
{ 109662, 10, -4 },
{ 117546, 10, -4 },
{ 8002, 10, -3 },
{ 121172, 10, -4 },
{ 117205, 10, -4 },
{ 109386, 10, -4 },
{ 82099, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 5404, 10, -3 },
{ 54333, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ -1782, 10, -3 },
{ 3129, 10, -4 },
{ -9772, 10, -4 },
{ -2282, 10, -3 },
{ -1282, 10, -3 },
{ -2282, 10, -3 },
{ -782, 10, -3 },
{ -1282, 10, -3 },
{ -2782, 10, -3 },
{ -25867, 10, -4 },
{ -782, 10, -3 },
{ -267, 10, -4 },
{ 218, 10, -3 },
{ -1282, 10, -3 },
{ 718, 10, -3 },
{ -782, 10, -3 },
{ 218, 10, -3 },
{ 718, 10, -3 },
{ 17068, 10, -4 },
{ 1916, 10, -3 },
{ 10499, 10, -4 },
{ 2782, 10, -3 },
{ 10499, 10, -4 },
{ 2782, 10, -3 },
{ 1916, 10, -3 },
{ -4367, 10, -4 },
{ -31272, 10, -4 },
{ -307, 10, -3 },
{ -307, 10, -3 },
{ -1592, 10, -3 },
{ -32569, 10, -4 },
{ -32569, 10, -4 },
{ -31536, 10, -4 },
{ -28959, 10, -4 },
{ -2592, 10, -3 },
{ -2193, 10, -4 },
{ 5626, 10, -4 },
{ 1659, 10, -4 },
{ 528, 10, -3 },
{ -1902, 10, -3 },
{ 1338, 10, -3 },
{ -1092, 10, -3 },
{ 21208, 10, -4 },
{ 33189, 10, -4 },
{ 513, 10, -3 },
{ 33189, 10, -4 },
{ 1916, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
6,
8,
11,
11,
13,
14,
15,
16,
18,
19,
20,
20,
21,
22,
23,
24
},
aid2 {
18,
21,
26,
27,
11,
13,
14,
15,
16,
17,
17,
19,
20,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 465, 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 4
},
{
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 1
},
{
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 2
},
{
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 '00000371E07B30000000000000000000000000000001624000003C60
8000000000005801F400001E00140000000D2CE198063206C2D004408802A05200008208002420
002888810E0CC80C263284F51B863928E6D01188A98798D8F38E40000000000800008000000000
100000000000000000'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 "(3aR,6S,7aS)-6-[4-(benzofuran-2-yl)phenyl]-1-methyl-3a,4,5
,6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine"
},
{
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 "(3aR,6S,7aS)-6-[4-(2-benzofuranyl)phenyl]-1-methyl-3a,4,5,
6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine"
},
{
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 "(3aR,6S,7aS)-6-[4-(1-be
nzofuran-2-yl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H
-[1,2]oxazolo[4,3-c]pyridine"
},
{
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 "(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4
,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine"
},
{
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 "(3aR,6S,7aS)-6-[4-(1-benzofuran-2-yl)phenyl]-1-methyl-3a,4
,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine"
},
{
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 "(3aR,6S,7aS)-6-[4-(benzofuran-2-yl)phenyl]-1-methyl-3a,4,5
,6,7,7a-hexahydro-3H-isoxazolo[4,3-c]pyridine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H22N2O2/c1-23-19-11-18(22-12-17(19)13-24-23)14
-6-8-15(9-7-14)21-10-16-4-2-3-5-20(16)25-21/h2-10,17-19,22H,11-13H2,1H3/t17-,1
8-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZQJBUXVAXUKCN-FHWLQOOXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CC(NCC2CO1)C3=CC=C(C=C3)C4=CC5=CC=CC=C5O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1[C@H]2C[C@H](NC[C@H]2CO1)C3=CC=C(C=C3)C4=CC5=CC=CC=C5O4"
},
{
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 { 376, 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 "334.168127949"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}