PC-Compounds ::= {
{
id {
id cid 5760
},
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 {
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
12,
15,
14,
16,
14,
15,
6,
7,
13,
8,
9,
23,
10,
11,
24,
12,
14,
25,
10,
26,
27,
28,
29,
12,
30,
31,
32,
33,
34,
35,
17,
36,
37,
38,
18,
19,
20,
39,
21,
40,
22,
41,
22,
42,
43
},
order {
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,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 9,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 10,
bottom 11,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 14,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 8,
below 32,
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 {
{ 55851, 10, -4 },
{ 82717, 10, -4 },
{ 65407, 10, -4 },
{ 49927, 10, -4 },
{ 80971, 10, -4 },
{ 85749, 10, -4 },
{ 88337, 10, -4 },
{ 73538, 10, -4 },
{ 99738, 10, -4 },
{ 102326, 10, -4 },
{ 68004, 10, -4 },
{ 65248, 10, -4 },
{ 75971, 10, -4 },
{ 73888, 10, -4 },
{ 48191, 10, -4 },
{ 83066, 10, -4 },
{ 38794, 10, -4 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 21736, 10, -4 },
{ 2766, 10, -3 },
{ 2, 10, 0 },
{ 86577, 10, -4 },
{ 9203, 10, -3 },
{ 68116, 10, -4 },
{ 97789, 10, -4 },
{ 105678, 10, -4 },
{ 108266, 10, -4 },
{ 104276, 10, -4 },
{ 67954, 10, -4 },
{ 61861, 10, -4 },
{ 64493, 10, -4 },
{ 8134, 10, -3 },
{ 72871, 10, -4 },
{ 70601, 10, -4 },
{ 7687, 10, -3 },
{ 83282, 10, -4 },
{ 89262, 10, -4 },
{ 3221, 10, -3 },
{ 41807, 10, -4 },
{ 16987, 10, -4 },
{ 26584, 10, -4 },
{ 14174, 10, -4 }
},
y {
{ -3888, 10, -4 },
{ -20748, 10, -4 },
{ -21353, 10, -4 },
{ 12388, 10, -4 },
{ 22082, 10, -4 },
{ 2597, 10, -4 },
{ 12256, 10, -4 },
{ -606, 10, -3 },
{ -2491, 10, -4 },
{ 7168, 10, -4 },
{ 9145, 10, -4 },
{ -468, 10, -4 },
{ 30742, 10, -4 },
{ -16054, 10, -4 },
{ 254, 10, -3 },
{ -30742, 10, -4 },
{ -88, 10, -3 },
{ 5547, 10, -4 },
{ -10728, 10, -4 },
{ 2127, 10, -4 },
{ -14149, 10, -4 },
{ -7721, 10, -4 },
{ -3548, 10, -4 },
{ 17236, 10, -4 },
{ -9066, 10, -4 },
{ -8377, 10, -4 },
{ -4269, 10, -4 },
{ 539, 10, -3 },
{ 13053, 10, -4 },
{ 15345, 10, -4 },
{ 9983, 10, -4 },
{ -6622, 10, -4 },
{ 33842, 10, -4 },
{ 36112, 10, -4 },
{ 27642, 10, -4 },
{ -30959, 10, -4 },
{ -36939, 10, -4 },
{ -30526, 10, -4 },
{ 11653, 10, -4 },
{ -14714, 10, -4 },
{ 6112, 10, -4 },
{ -20255, 10, -4 },
{ -9841, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
12,
17,
17,
18,
19,
20,
21
},
aid2 {
9,
10,
14,
1,
18,
19,
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 { 432, 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 5
},
{
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 '00000371E07A38000000000000000000000000000001600000003C40
00000600000000010000001E00000000000D3CE19806320883000400880220D208000200002400
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
(2R,3S)-3-benzoyloxy-8-methyl-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 "(2R,3S)-3-benzoyloxy-8-methyl-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
(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbo
xylate"
},
{
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
(2R,3S)-3-benzoyloxy-8-methyl-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
(2R,3S)-8-methyl-3-(phenylcarbonyloxy)-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 "(2R,3S)-3-benzoyloxy-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/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-
12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/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 "ZPUCINDJVBIVPJ-PFSRBDOWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "303.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "303.35"
},
{
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=CC=C3)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 "CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)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 "303.14705815"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}