PC-Compounds ::= {
{
id {
id cid 10519659
},
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
},
element {
o,
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,
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,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
13,
16,
15,
17,
15,
16,
19,
44,
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,
22,
40,
23,
41,
23,
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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 1,
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,
44
},
conformers {
{
x {
{ 55851, 10, -4 },
{ 65407, 10, -4 },
{ 82717, 10, -4 },
{ 49927, 10, -4 },
{ 3287, 10, -3 },
{ 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 },
{ 65756, 10, -4 },
{ 38794, 10, -4 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 21736, 10, -4 },
{ 2766, 10, -3 },
{ 2, 10, 0 },
{ 83549, 10, -4 },
{ 90537, 10, -4 },
{ 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 },
{ 5956, 10, -3 },
{ 65972, 10, -4 },
{ 71952, 10, -4 },
{ 41807, 10, -4 },
{ 16987, 10, -4 },
{ 26584, 10, -4 },
{ 14174, 10, -4 },
{ 2812, 10, -3 }
},
y {
{ -3586, 10, -4 },
{ -21051, 10, -4 },
{ -20446, 10, -4 },
{ 1269, 10, -3 },
{ 15698, 10, -4 },
{ 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 },
{ 585, 10, -3 },
{ -10426, 10, -4 },
{ 2429, 10, -4 },
{ -13846, 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 },
{ -6319, 10, -4 },
{ 34145, 10, -4 },
{ 36414, 10, -4 },
{ 27945, 10, -4 },
{ -31261, 10, -4 },
{ -37241, 10, -4 },
{ -30828, 10, -4 },
{ -14412, 10, -4 },
{ 6415, 10, -4 },
{ -19952, 10, -4 },
{ -9539, 10, -4 },
{ 19683, 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,
1,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 468, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000001600000003C40
00000600000000010000001E00000800000D3CE19806320E83000600880220D208000200002420
000888010E08C808273E82B51A86714027E01188B98798D9E39E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(1R,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R,3S,5S)-3-[(2-hydroxyphenyl)-oxomethoxy]-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 "2021.05.07"
},
value sval "methyl
(1R,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-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 "2021.05.07"
},
value sval "methyl
(1R,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(1R,2R,3S,5S)-3-(2-hydroxyphenyl)carbonyloxy-8-methyl-8-azabicyclo[3.2.1]octa
ne-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2R,3S,5S)-8-methyl-3-salicyloyloxy-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 "2021.05.07"
},
value sval "InChI=1S/C17H21NO5/c1-18-10-7-8-12(18)15(17(21)22-2)14(9-1
0)23-16(20)11-5-3-4-6-13(11)19/h3-6,10,12,14-15,19H,7-9H2,1-2H3/t10-,12+,14-,1
5+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PEISRHQJLATJPJ-MMMKDXCPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.14197277"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3O)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3O)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 "2021.05.07"
},
value fval { 761, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.14197277"
}
},
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
}
}
}