PC-Compounds ::= {
{
id {
id cid 3086674
},
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
},
element {
i,
f,
o,
o,
n,
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
},
isotope {
{
aid 1,
value 123
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23
},
aid2 {
22,
19,
15,
23,
15,
6,
7,
13,
8,
10,
24,
11,
12,
25,
9,
15,
26,
11,
14,
27,
12,
28,
29,
30,
31,
32,
33,
16,
34,
35,
17,
18,
19,
36,
37,
20,
38,
21,
39,
40,
41,
22,
42,
22,
43,
44,
45,
46
},
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 12,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 15,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 11,
below 27,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 7331, 10, -3 },
{ 75057, 10, -4 },
{ 57747, 10, -4 },
{ 7331, 10, -3 },
{ 78088, 10, -4 },
{ 80676, 10, -4 },
{ 65878, 10, -4 },
{ 57588, 10, -4 },
{ 92078, 10, -4 },
{ 60344, 10, -4 },
{ 94666, 10, -4 },
{ 6831, 10, -3 },
{ 48191, 10, -4 },
{ 66227, 10, -4 },
{ 7331, 10, -3 },
{ 46454, 10, -4 },
{ 4053, 10, -3 },
{ 6831, 10, -3 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 75406, 10, -4 },
{ 75888, 10, -4 },
{ 82876, 10, -4 },
{ 60455, 10, -4 },
{ 56832, 10, -4 },
{ 90128, 10, -4 },
{ 98017, 10, -4 },
{ 60294, 10, -4 },
{ 54201, 10, -4 },
{ 100606, 10, -4 },
{ 96615, 10, -4 },
{ 63561, 10, -4 },
{ 63561, 10, -4 },
{ 7806, 10, -3 },
{ 7806, 10, -3 },
{ 51204, 10, -4 },
{ 41607, 10, -4 },
{ 63561, 10, -4 },
{ 63561, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 },
{ 69209, 10, -4 },
{ 75622, 10, -4 },
{ 81602, 10, -4 }
},
y {
{ -27139, 10, -4 },
{ 43733, 10, -4 },
{ -33739, 10, -4 },
{ -34343, 10, -4 },
{ 9092, 10, -4 },
{ -10394, 10, -4 },
{ -734, 10, -4 },
{ -1905, 10, -3 },
{ -13458, 10, -4 },
{ -15482, 10, -4 },
{ -3846, 10, -4 },
{ -5823, 10, -4 },
{ 17752, 10, -4 },
{ -16878, 10, -4 },
{ -29044, 10, -4 },
{ 26412, 10, -4 },
{ -26727, 10, -4 },
{ -10451, 10, -4 },
{ 35072, 10, -4 },
{ -30147, 10, -4 },
{ -13871, 10, -4 },
{ -23719, 10, -4 },
{ -43733, 10, -4 },
{ -18604, 10, -4 },
{ 7476, 10, -4 },
{ -22056, 10, -4 },
{ -19612, 10, -4 },
{ -21367, 10, -4 },
{ -1726, 10, -3 },
{ 2354, 10, -4 },
{ -3008, 10, -4 },
{ -76, 10, -2 },
{ 63, 10, -4 },
{ 21737, 10, -4 },
{ 13767, 10, -4 },
{ 22427, 10, -4 },
{ 30398, 10, -4 },
{ -30712, 10, -4 },
{ -4345, 10, -4 },
{ 39058, 10, -4 },
{ 31087, 10, -4 },
{ -36253, 10, -4 },
{ -9886, 10, -4 },
{ -43949, 10, -4 },
{ -49929, 10, -4 },
{ -43516, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
14,
14,
17,
18,
20,
21
},
aid2 {
24,
25,
15,
14,
17,
18,
20,
21,
22,
22
}
}
}
}
}
},
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 { 414, 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 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 6
},
{
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 '00000371E07A31000002000000000000000000000001600000003C40
00000600000000010000001F00200000000D28C39806320883000400880220D208000200002000
0008880108008808203A80911084200026800088880798D9E39E80000000000000000000000000
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,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1
]octane-2-carboxylate"
},
{
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,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)
-8-azabicyclo[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,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123
SUP>I)iodanylphenyl)-8-azabicyclo[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,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1
]octane-2-carboxylate"
},
{
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,2S,3S,5S)-8-(3-fluoranylpropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.
2.1]octane-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,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)
-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/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12
)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/
s1/i20-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HXWLAJVUJSVENX-HFIFKADTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.07687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H23FINO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)C1C2CCC(N2CCCF)CC1C3=CC=C(C=C3)I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[1
23I]"
},
{
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 { 295, 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 "427.07687"
}
},
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 1,
covalent-unit 1,
tautomers -1
}
}
}