PC-Compounds ::= {
{
id {
id cid 157919
},
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
},
element {
f,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18
},
aid2 {
16,
10,
15,
12,
13,
11,
14,
34,
6,
7,
19,
20,
9,
12,
8,
21,
22,
9,
23,
24,
16,
11,
13,
25,
26,
27,
17,
28,
29,
15,
30,
31,
32,
33,
18,
18,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 13,
below 25,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 60812, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 60812, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 66186, 10, -4 },
{ 58302, 10, -4 },
{ 71257, 10, -4 },
{ 71257, 10, -4 },
{ 58302, 10, -4 },
{ 66186, 10, -4 },
{ 39399, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -375, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ -9453, 10, -4 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25547, 10, -4 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -636, 10, -3 },
{ -3784, 10, -4 },
{ -21647, 10, -4 },
{ -13353, 10, -4 },
{ -31216, 10, -4 },
{ -2864, 10, -3 },
{ 144, 10, -2 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 8577, 10, -4 },
{ 1674, 10, -4 },
{ 4225, 10, -3 },
{ 4225, 10, -3 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 356, 10, -2 },
{ -94, 10, -2 },
{ -256, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
12,
16,
17
},
aid2 {
9,
12,
16,
13,
17,
18,
18
}
}
}
}
}
},
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 { 277, 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 3
},
{
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 '00000371E07231000000000000000000000000000001800000003C40
00000000000060010000001F00100000000C14E1980E300682C004008002204200000208002020
000888800E08880F262284301A873820A6D0119AA80780C0B00E80000100001800000000020000
300000000008000000'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)-2-[(7-fluoroindan-4-yl)oxymethyl]morpholine"
},
{
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)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxymethyl]morp
holine"
},
{
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)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)
oxymethyl]morpholine"
},
{
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)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxymethyl]morp
holine"
},
{
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)-2-[(7-fluoranyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]m
orpholine"
},
{
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)-2-[(7-fluoroindan-4-yl)oxymethyl]morpholine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-1
0-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HTODIQZHVCHVGM-JTQLQIEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "251.13215698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H18FNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "251.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2C1)F)OCC3CNCCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2C1)F)OC[C@@H]3CNCCO3"
},
{
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 { 305, 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 "251.13215698"
}
},
count {
heavy-atom 18,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}