PC-Compounds ::= {
{
id {
id cid 671690
},
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
},
element {
cl,
cl,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20
},
aid2 {
18,
19,
12,
14,
14,
6,
7,
13,
8,
10,
21,
9,
11,
22,
9,
23,
24,
25,
26,
12,
27,
28,
12,
29,
30,
31,
32,
33,
34,
15,
16,
17,
19,
35,
18,
36,
20,
20,
37
},
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,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 11,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 85692, 10, -4 },
{ 9754, 10, -3 },
{ 61688, 10, -4 },
{ 55765, 10, -4 },
{ 36569, 10, -4 },
{ 31791, 10, -4 },
{ 29203, 10, -4 },
{ 17802, 10, -4 },
{ 15213, 10, -4 },
{ 44001, 10, -4 },
{ 49535, 10, -4 },
{ 52292, 10, -4 },
{ 41569, 10, -4 },
{ 63425, 10, -4 },
{ 72822, 10, -4 },
{ 80482, 10, -4 },
{ 74558, 10, -4 },
{ 83955, 10, -4 },
{ 89879, 10, -4 },
{ 91616, 10, -4 },
{ 33991, 10, -4 },
{ 27003, 10, -4 },
{ 19751, 10, -4 },
{ 11862, 10, -4 },
{ 9274, 10, -4 },
{ 13264, 10, -4 },
{ 4806, 10, -3 },
{ 39835, 10, -4 },
{ 49586, 10, -4 },
{ 55678, 10, -4 },
{ 53047, 10, -4 },
{ 362, 10, -2 },
{ 44669, 10, -4 },
{ 46938, 10, -4 },
{ 79406, 10, -4 },
{ 69809, 10, -4 },
{ 97442, 10, -4 }
},
y {
{ -35508, 10, -4 },
{ -2956, 10, -4 },
{ 877, 10, -4 },
{ -15399, 10, -4 },
{ 26847, 10, -4 },
{ 7362, 10, -4 },
{ 17021, 10, -4 },
{ 2274, 10, -4 },
{ 11933, 10, -4 },
{ -1295, 10, -4 },
{ 1391, 10, -3 },
{ 4297, 10, -4 },
{ 35508, 10, -4 },
{ -8971, 10, -4 },
{ -12391, 10, -4 },
{ -5963, 10, -4 },
{ -22239, 10, -4 },
{ -2566, 10, -3 },
{ -9384, 10, -4 },
{ -19232, 10, -4 },
{ -848, 10, -4 },
{ 25232, 10, -4 },
{ -3612, 10, -4 },
{ 496, 10, -4 },
{ 10155, 10, -4 },
{ 17819, 10, -4 },
{ -5982, 10, -4 },
{ -5886, 10, -4 },
{ 2011, 10, -3 },
{ 14748, 10, -4 },
{ -1857, 10, -4 },
{ 38608, 10, -4 },
{ 40877, 10, -4 },
{ 32408, 10, -4 },
{ 142, 10, -4 },
{ -26225, 10, -4 },
{ -21352, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
15,
15,
16,
17,
18,
19
},
aid2 {
21,
22,
16,
17,
19,
18,
20,
20
}
}
}
}
}
},
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 { 355, 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 3
},
{
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 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 '00000371E07230000600000000000000000000000001600000003C40
00000600000000010000001E02000000000C3EE19826320883000400880220D208000200002405
00008801080AC808263281B71886310026C00188A98798C8208E00000020008000000000004001
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 "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
3,5-dichlorobenzoate"
},
{
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 "3,5-dichlorobenzoic acid
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 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 "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3
-yl] 3,5-dichlorobenzoate"
},
{
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 "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
3,5-dichlorobenzoate"
},
{
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 "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
3,5-bis(chloranyl)benzoate"
},
{
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 "3,5-dichlorobenzoic acid
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 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/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(1
9)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MNJNPLVXBISNSX-PBWFPOADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "313.0636342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H17Cl2NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl"
},
{
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]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl"
},
{
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 "313.0636342"
}
},
count {
heavy-atom 20,
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
}
}
}