PC-Compounds ::= {
{
id {
id cid 43815
},
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
},
element {
f,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
22,
23,
24,
24
},
aid2 {
18,
11,
17,
21,
24,
22,
24,
9,
10,
35,
7,
8,
12,
25,
9,
11,
26,
10,
27,
28,
29,
30,
31,
32,
33,
34,
13,
14,
15,
36,
16,
37,
18,
38,
18,
39,
19,
20,
21,
40,
23,
41,
22,
23,
42,
43,
44
},
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 26,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 90084, 10, -4 },
{ 90084, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 9592, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 100529, 10, -4 },
{ 100529, 10, -4 }
},
y {
{ -331, 10, -2 },
{ 119, 10, -2 },
{ 9947, 10, -4 },
{ -6147, 10, -4 },
{ 269, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ 19, 10, -2 },
{ 38, 10, -2 },
{ 15, 10, -1 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ 20823, 10, -4 },
{ 27726, 10, -4 },
{ 27726, 10, -4 },
{ 20823, 10, -4 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ 331, 10, -2 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ 181, 10, -2 },
{ -62, 10, -2 },
{ -143, 10, -2 },
{ -2247, 10, -4 },
{ 6047, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
12,
12,
13,
14,
15,
16,
17,
17,
19,
20,
21,
22
},
aid2 {
12,
11,
13,
14,
15,
16,
18,
18,
19,
20,
21,
23,
22,
23
}
}
}
}
}
},
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 { 402, 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 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 4
},
{
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 '00000371E07A31000000000000000000000000000001200000003C60
80000000000048014000001F00100000000D04E1980F300E82C004008002204200000208002020
000888800E88881D272284B11AA63822A7D0158EA807D0F0EE0E81000008000040000200001000
008000000000000000'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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoropheny
l)piperidine"
},
{
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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoropheny
l)piperidine"
},
{
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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-
(4-fluorophenyl)piperidine"
},
{
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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoropheny
l)piperidine"
},
{
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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoropheny
l)piperidine"
},
{
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 "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoropheny
l)piperidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(1
7)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AHOUBRCZNHFOSL-YOEHRIQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "329.14272166"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20FNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4"
},
{
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 { 397, 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 "329.14272166"
}
},
count {
heavy-atom 24,
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
}
}
}