PC-Compounds ::= {
{
id {
id cid 9886034
},
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
},
element {
cl,
cl,
f,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23
},
aid2 {
22,
24,
12,
15,
18,
16,
34,
16,
17,
35,
17,
13,
30,
31,
11,
12,
13,
25,
12,
14,
26,
16,
15,
17,
15,
27,
28,
29,
19,
32,
33,
20,
21,
22,
36,
23,
37,
24,
24,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 15,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 14,
below 29,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 104054, 10, -4 },
{ 65, 10, -1 },
{ 114054, 10, -4 },
{ 99054, 10, -4 },
{ 73833, 10, -4 },
{ 63652, 10, -4 },
{ 83968, 10, -4 },
{ 90388, 10, -4 },
{ 90388, 10, -4 },
{ 99054, 10, -4 },
{ 80878, 10, -4 },
{ 80878, 10, -4 },
{ 75, 10, -1 },
{ 104054, 10, -4 },
{ 72788, 10, -4 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 93845, 10, -4 },
{ 93845, 10, -4 },
{ 75508, 10, -4 },
{ 834, 10, -2 },
{ 72185, 10, -4 },
{ 90032, 10, -4 },
{ 79819, 10, -4 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 117154, 10, -4 },
{ 68817, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 319, 10, -2 }
},
y {
{ 3542, 10, -4 },
{ -13779, 10, -4 },
{ 3542, 10, -4 },
{ -5118, 10, -4 },
{ -13779, 10, -4 },
{ -22439, 10, -4 },
{ 18795, 10, -4 },
{ 4782, 10, -4 },
{ 12482, 10, -4 },
{ -119, 10, -4 },
{ -10118, 10, -4 },
{ -5118, 10, -4 },
{ 2972, 10, -4 },
{ -13209, 10, -4 },
{ -5118, 10, -4 },
{ -13779, 10, -4 },
{ 885, 10, -3 },
{ -13779, 10, -4 },
{ -13779, 10, -4 },
{ -5118, 10, -4 },
{ -22439, 10, -4 },
{ -5118, 10, -4 },
{ -22439, 10, -4 },
{ -13779, 10, -4 },
{ 7647, 10, -4 },
{ -17884, 10, -4 },
{ -16309, 10, -4 },
{ -18873, 10, -4 },
{ -10643, 10, -4 },
{ 13771, 10, -4 },
{ 1709, 10, -3 },
{ -19885, 10, -4 },
{ -15899, 10, -4 },
{ -19148, 10, -4 },
{ 22439, 10, -4 },
{ 251, 10, -4 },
{ -27808, 10, -4 },
{ -27808, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
15,
19,
19,
20,
21,
22,
23
},
aid2 {
25,
26,
3,
9,
4,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 566, 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 3
},
{
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 '00000371C07239000600000000000000000018000001800000003060
00000000000000010000001F02100800000D9EA19822300880400600880220D208000200002005
00088A41800A880A263681B31883700025F00108A807BCFFFDDE8400002000000004480004C000
102009A0000D080000'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 "(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6
-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
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,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6
-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
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 "(1R,2R,3R,5R,6R)-2-amin
o-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxyli
c acid"
},
{
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 "(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6
-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
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 "(1R,2R,3R,5R,6R)-2-azanyl-3-[(3,4-dichlorophenyl)methoxy]-
6-fluoranyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
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,3R,5R,6R)-2-amino-3-(3,4-dichlorobenzyl)oxy-6-fluor
o-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11
(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/
t7-,10-,11+,14-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LFAGGDAZZKUVKO-JAGWWQSPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 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 "377.0233061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14Cl2FNO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C
3)Cl)Cl)(C(=O)O)N"
},
{
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 { 11, 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 "377.0233061"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}