PC-Compounds ::= {
{
id {
id cid 160883
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
o,
n,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
8,
9,
12,
17,
17,
20,
53,
6,
7,
13,
14,
8,
10,
27,
9,
11,
28,
9,
29,
30,
12,
31,
32,
12,
33,
34,
35,
15,
36,
37,
38,
39,
40,
16,
41,
42,
18,
43,
44,
19,
45,
46,
47,
20,
21,
48,
49,
50,
22,
23,
24,
51,
25,
52,
26,
54,
26,
55,
56
},
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,
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 10,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 9,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 21,
bottom 20,
below 48,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 107792, 10, -4 },
{ 54064, 10, -4 },
{ 58547, 10, -4 },
{ 25087, 10, -4 },
{ 8899, 10, -3 },
{ 84212, 10, -4 },
{ 81624, 10, -4 },
{ 97939, 10, -4 },
{ 101359, 10, -4 },
{ 71495, 10, -4 },
{ 67307, 10, -4 },
{ 63724, 10, -4 },
{ 87945, 10, -4 },
{ 98125, 10, -4 },
{ 78809, 10, -4 },
{ 77764, 10, -4 },
{ 51476, 10, -4 },
{ 68628, 10, -4 },
{ 41817, 10, -4 },
{ 34746, 10, -4 },
{ 39229, 10, -4 },
{ 463, 10, -2 },
{ 2957, 10, -3 },
{ 43712, 10, -4 },
{ 26981, 10, -4 },
{ 34052, 10, -4 },
{ 86412, 10, -4 },
{ 79424, 10, -4 },
{ 95818, 10, -4 },
{ 10348, 10, -3 },
{ 75341, 10, -4 },
{ 67086, 10, -4 },
{ 61229, 10, -4 },
{ 67498, 10, -4 },
{ 59575, 10, -4 },
{ 89445, 10, -4 },
{ 9413, 10, -3 },
{ 95604, 10, -4 },
{ 103789, 10, -4 },
{ 100647, 10, -4 },
{ 77309, 10, -4 },
{ 72624, 10, -4 },
{ 79264, 10, -4 },
{ 83949, 10, -4 },
{ 66107, 10, -4 },
{ 62964, 10, -4 },
{ 7115, 10, -3 },
{ 35828, 10, -4 },
{ 32126, 10, -4 },
{ 39825, 10, -4 },
{ 52289, 10, -4 },
{ 25186, 10, -4 },
{ 20703, 10, -4 },
{ 48096, 10, -4 },
{ 20993, 10, -4 },
{ 32448, 10, -4 }
},
y {
{ -5207, 10, -4 },
{ -5263, 10, -4 },
{ -21994, 10, -4 },
{ -13028, 10, -4 },
{ 18463, 10, -4 },
{ -1022, 10, -4 },
{ 8637, 10, -4 },
{ -6942, 10, -4 },
{ 2455, 10, -4 },
{ -8968, 10, -4 },
{ 6661, 10, -4 },
{ -2675, 10, -4 },
{ 28409, 10, -4 },
{ 22531, 10, -4 },
{ 32476, 10, -4 },
{ 42421, 10, -4 },
{ -14923, 10, -4 },
{ 46489, 10, -4 },
{ -17511, 10, -4 },
{ -1044, 10, -3 },
{ -2717, 10, -3 },
{ -34241, 10, -4 },
{ -29758, 10, -4 },
{ -439, 10, -2 },
{ -39418, 10, -4 },
{ -46489, 10, -4 },
{ -9232, 10, -4 },
{ 16848, 10, -4 },
{ -12768, 10, -4 },
{ 8281, 10, -4 },
{ -13832, 10, -4 },
{ -13327, 10, -4 },
{ 7884, 10, -4 },
{ 12858, 10, -4 },
{ 1932, 10, -4 },
{ 34424, 10, -4 },
{ 27976, 10, -4 },
{ 28195, 10, -4 },
{ 25053, 10, -4 },
{ 16867, 10, -4 },
{ 2646, 10, -3 },
{ 32908, 10, -4 },
{ 48437, 10, -4 },
{ 41989, 10, -4 },
{ 40825, 10, -4 },
{ 4901, 10, -3 },
{ 52153, 10, -4 },
{ -19116, 10, -4 },
{ -4821, 10, -4 },
{ -6884, 10, -4 },
{ -32636, 10, -4 },
{ -25374, 10, -4 },
{ -8644, 10, -4 },
{ -48284, 10, -4 },
{ -41022, 10, -4 },
{ -52477, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
27,
28,
1,
1,
20,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 1,
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 { 5, 10, 2 }
},
{
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 1
},
{
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 8
},
{
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 '00000371E07A38000000000000000000000012000001600000003C58
80000600000000010000001E00000800000D3CE19806320883000600880220D208000200002000
000888010800880A303680951087600027E001988807D8E8EC8E80000000000000000000000000
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 "[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3
.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenyl-propanoate"
},
{
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 "(2S)-3-hydroxy-2-phenylpropanoic acid
[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-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 "[(1R,2R,4S,5S)-9-butyl-9-methy
l-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]
(2S)-3-hydroxy-2-phenylpropanoate"
},
{
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,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3
.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate"
},
{
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,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3
.1.02,4]nonan-7-yl] (2S)-3-oxidanyl-2-phenyl-propanoate"
},
{
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 "(2S)-3-hydroxy-2-phenyl-propionic acid
[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-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/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(
17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+
1/t15?,16-,17-,18+,19-,20+,22?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YBCNXCRZPWQOBR-MWGADRMYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "360.21748344"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30NO4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)
C4=CC=CC=C4)C"
},
{
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 { 591, 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 "360.21748344"
}
},
count {
heavy-atom 26,
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
}
}
}