PC-Compounds ::= {
{
id {
id cid 60829
},
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
},
element {
f,
f,
o,
o,
n,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17
},
aid2 {
15,
16,
7,
9,
7,
29,
6,
8,
20,
7,
11,
18,
10,
9,
12,
19,
21,
22,
13,
14,
23,
24,
25,
26,
27,
28,
16,
30,
15,
31,
17,
17,
32
},
order {
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,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 6,
bottom 4,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 19,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 6732, 10, -3 },
{ 45981, 10, -4 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 4232, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 5232, 10, -3 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 5732, 10, -3 },
{ 5232, 10, -3 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 2612, 10, -3 },
{ 5542, 10, -3 },
{ 3112, 10, -3 },
{ 5542, 10, -3 }
},
y {
{ 3232, 10, -3 },
{ 15, 10, -1 },
{ -7321, 10, -4 },
{ 634, 10, -3 },
{ -1732, 10, -3 },
{ -7321, 10, -4 },
{ -2321, 10, -4 },
{ -2232, 10, -3 },
{ -1732, 10, -3 },
{ 634, 10, -3 },
{ -2321, 10, -4 },
{ -3232, 10, -3 },
{ 634, 10, -3 },
{ 15, 10, -1 },
{ 2366, 10, -3 },
{ 15, 10, -1 },
{ 2366, 10, -3 },
{ -1042, 10, -3 },
{ -2542, 10, -3 },
{ -2042, 10, -3 },
{ -23147, 10, -4 },
{ -16244, 10, -4 },
{ 3049, 10, -4 },
{ 779, 10, -4 },
{ -769, 10, -3 },
{ -3232, 10, -3 },
{ -3852, 10, -3 },
{ -3232, 10, -3 },
{ 634, 10, -3 },
{ 97, 10, -3 },
{ 15, 10, -1 },
{ 2903, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
10,
10,
13,
14,
15,
16
},
aid2 {
11,
4,
12,
13,
14,
16,
15,
17,
17
}
}
}
}
}
},
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 { 269, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 '00000371C07231800000000000000000000000000000000000003C40
00000000000000010000001F00100800000C2CE1980E320882C006008002204200000200002000
000088800808881A262280B11987700024D0019CB80790C0A00E00000000000000000000000000
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 "(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-morpholin-2
-ol"
},
{
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 "(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-2-morpholin
ol"
},
{
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 "(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5
-dimethylmorpholin-2-ol"
},
{
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 "(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethylmorpholin-2-
ol"
},
{
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 "(2S,3S,5R)-2-[3,5-bis(fluoranyl)phenyl]-3,5-dimethyl-morph
olin-2-ol"
},
{
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 "(2S,3S,5R)-2-(3,5-difluorophenyl)-3,5-dimethyl-morpholin-2
-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-
11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OZGPVYJHWWPEFT-RGNHYFCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "243.10708505"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H15F2NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1COC(C(N1)C)(C2=CC(=CC(=C2)F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CO[C@]([C@@H](N1)C)(C2=CC(=CC(=C2)F)F)O"
},
{
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 { 415, 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 "243.10708505"
}
},
count {
heavy-atom 17,
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
}
}
}