PC-Compounds ::= {
{
id {
id cid 3047803
},
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 {
f,
f,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
31,
31,
32,
32,
34,
34
},
aid2 {
22,
33,
13,
21,
18,
28,
34,
30,
34,
11,
12,
15,
9,
11,
13,
35,
10,
14,
36,
12,
37,
38,
39,
40,
41,
42,
43,
44,
16,
17,
18,
45,
46,
19,
47,
20,
48,
23,
22,
49,
22,
50,
24,
25,
26,
27,
28,
51,
29,
52,
31,
53,
32,
54,
30,
30,
55,
33,
56,
33,
57,
58,
59
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 36,
parity counterclockwise,
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 {
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 98744, 10, -4 },
{ 98744, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 10458, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 109189, 10, -4 },
{ 109189, 10, -4 }
},
y {
{ -575, 10, -2 },
{ 575, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -14453, 10, -4 },
{ -30547, 10, -4 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -225, 10, -2 },
{ -187, 10, -2 },
{ -206, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -387, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ -26647, 10, -4 },
{ -18353, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
14,
14,
16,
17,
19,
20,
21,
21,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
13,
14,
16,
17,
19,
20,
22,
22,
24,
25,
26,
27,
28,
29,
31,
32,
30,
30,
33,
33
}
}
}
}
}
},
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 { 665, 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 7
},
{
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 '00000371E07A39800000000000000000000000000001200000003C60
C1000000000048015000001F00000000000D04E1980F300E830004008802A05200000208002420
000888018E88C81D273284B53BA63922A7C0158EA987D8F8EE8E81000008000040000200001000
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoroph
enyl)-1-piperidyl]-1-(4-fluorophenyl)ethanone"
},
{
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoroph
enyl)-1-piperidinyl]-1-(4-fluorophenyl)ethanone"
},
{
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)
-4-(4-fluorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone"
},
{
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoroph
enyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone"
},
{
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoroph
enyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone"
},
{
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 "2-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluoroph
enyl)piperidino]-1-(4-fluorophenyl)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-2
5(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,
13,20,24H,11-12,14-17H2/t20-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FAHGZANUNVVDFL-HYBUGGRVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 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 "465.17516460"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H25F2NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CC(=O)C5=CC=
C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(C[C@@H]([C@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4)CC(
=O)C5=CC=C(C=C5)F"
},
{
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 { 48, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "465.17516460"
}
},
count {
heavy-atom 34,
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
}
}
}