PC-Compounds ::= {
{
id {
id cid 126112
},
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
},
element {
f,
o,
o,
o,
o,
n,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
23,
13,
16,
15,
17,
15,
16,
7,
8,
14,
9,
10,
24,
11,
12,
25,
13,
15,
26,
11,
27,
28,
29,
30,
13,
31,
32,
33,
34,
35,
36,
18,
37,
38,
39,
19,
20,
21,
40,
22,
41,
23,
42,
23,
43
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 9,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 11,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 15,
bottom 13,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 9,
below 33,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 65248, 10, -4 },
{ 74804, 10, -4 },
{ 92114, 10, -4 },
{ 59324, 10, -4 },
{ 90368, 10, -4 },
{ 95146, 10, -4 },
{ 97734, 10, -4 },
{ 82935, 10, -4 },
{ 109135, 10, -4 },
{ 111723, 10, -4 },
{ 77401, 10, -4 },
{ 74645, 10, -4 },
{ 85368, 10, -4 },
{ 83284, 10, -4 },
{ 57588, 10, -4 },
{ 75153, 10, -4 },
{ 48191, 10, -4 },
{ 46454, 10, -4 },
{ 4053, 10, -3 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 92946, 10, -4 },
{ 99934, 10, -4 },
{ 77513, 10, -4 },
{ 107186, 10, -4 },
{ 115075, 10, -4 },
{ 117663, 10, -4 },
{ 113673, 10, -4 },
{ 77351, 10, -4 },
{ 71258, 10, -4 },
{ 70111, 10, -4 },
{ 90737, 10, -4 },
{ 82268, 10, -4 },
{ 79998, 10, -4 },
{ 68957, 10, -4 },
{ 75369, 10, -4 },
{ 81349, 10, -4 },
{ 51204, 10, -4 },
{ 41607, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 }
},
y {
{ -10839, 10, -4 },
{ -3586, 10, -4 },
{ -21051, 10, -4 },
{ -20446, 10, -4 },
{ 1269, 10, -3 },
{ 22384, 10, -4 },
{ 2899, 10, -4 },
{ 12558, 10, -4 },
{ -5758, 10, -4 },
{ -2189, 10, -4 },
{ 747, 10, -3 },
{ 9447, 10, -4 },
{ -166, 10, -4 },
{ 31045, 10, -4 },
{ -15752, 10, -4 },
{ 2842, 10, -4 },
{ -31045, 10, -4 },
{ -578, 10, -4 },
{ -10426, 10, -4 },
{ 585, 10, -3 },
{ -13846, 10, -4 },
{ 2429, 10, -4 },
{ -7419, 10, -4 },
{ -5311, 10, -4 },
{ 20769, 10, -4 },
{ -8763, 10, -4 },
{ -8075, 10, -4 },
{ -3967, 10, -4 },
{ 5692, 10, -4 },
{ 13356, 10, -4 },
{ 15647, 10, -4 },
{ 10285, 10, -4 },
{ 4063, 10, -4 },
{ 34145, 10, -4 },
{ 36414, 10, -4 },
{ 27945, 10, -4 },
{ -31261, 10, -4 },
{ -37241, 10, -4 },
{ -30828, 10, -4 },
{ -14412, 10, -4 },
{ 11955, 10, -4 },
{ -19952, 10, -4 },
{ 6415, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
13,
18,
18,
19,
20,
21,
22
},
aid2 {
24,
25,
15,
2,
19,
20,
21,
22,
23,
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 { 464, 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 6
},
{
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 5
},
{
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 '00000371E07A39000000000000000000000000000001600000003C40
00000600000000010000001F00000000000D3CE1980E320883000400880220D208000200002400
000888010808C808263E80B51886310027E00188A98798D9E39E00000000000000000000000000
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 "methyl
(1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-car
boxylate"
},
{
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 "(1R,2R,3S,5S)-3-[(4-fluorophenyl)-oxomethoxy]-8-methyl-8-a
zabicyclo[3.2.1]octane-2-carboxylic acid methyl ester"
},
{
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 "methyl
(1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-a
zabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "methyl
(1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-car
boxylate"
},
{
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 "methyl
(1R,2R,3S,5S)-3-(4-fluorophenyl)carbonyloxy-8-methyl-8-azabicyclo[3.2.1]octan
e-2-carboxylate"
},
{
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 "(1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo
[3.2.1]octane-2-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-
12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JRPRINGETIYVSV-LJISPDSOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "321.13763628"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20FNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "321.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)F)C(=O)OC"
},
{
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]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=C(C=C3)F)C(=O
)OC"
},
{
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 { 558, 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 "321.13763628"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}