PC-Compounds ::= {
{
id {
id cid 57405603
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
element {
br,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
41
},
aid2 {
11,
12,
15,
20,
20,
23,
69,
42,
90,
42,
9,
10,
16,
17,
11,
13,
43,
12,
14,
44,
12,
45,
46,
15,
47,
48,
15,
49,
50,
51,
18,
52,
53,
54,
55,
56,
19,
57,
58,
21,
59,
60,
22,
61,
62,
63,
23,
24,
64,
65,
66,
25,
26,
27,
67,
28,
68,
29,
70,
29,
71,
72,
31,
33,
34,
73,
32,
74,
75,
37,
38,
76,
77,
78,
79,
80,
81,
36,
39,
40,
41,
42,
82,
39,
83,
40,
84,
85,
86,
87,
88,
89
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 13,
bottom 11,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 14,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 12,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 10,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 24,
bottom 23,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 35,
top 41,
bottom 42,
below 82,
parity any,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
conformers {
{
x {
{ 102544, 10, -4 },
{ 148801, 10, -4 },
{ 95074, 10, -4 },
{ 99556, 10, -4 },
{ 66096, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 129999, 10, -4 },
{ 125221, 10, -4 },
{ 122633, 10, -4 },
{ 138948, 10, -4 },
{ 142368, 10, -4 },
{ 112504, 10, -4 },
{ 108317, 10, -4 },
{ 104733, 10, -4 },
{ 128954, 10, -4 },
{ 139135, 10, -4 },
{ 119818, 10, -4 },
{ 118773, 10, -4 },
{ 92485, 10, -4 },
{ 109638, 10, -4 },
{ 82826, 10, -4 },
{ 75755, 10, -4 },
{ 80238, 10, -4 },
{ 87309, 10, -4 },
{ 70579, 10, -4 },
{ 84721, 10, -4 },
{ 6799, 10, -3 },
{ 75062, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 127421, 10, -4 },
{ 120433, 10, -4 },
{ 136828, 10, -4 },
{ 144489, 10, -4 },
{ 11635, 10, -3 },
{ 108095, 10, -4 },
{ 102238, 10, -4 },
{ 108507, 10, -4 },
{ 103444, 10, -4 },
{ 130454, 10, -4 },
{ 135139, 10, -4 },
{ 136613, 10, -4 },
{ 144799, 10, -4 },
{ 141656, 10, -4 },
{ 118318, 10, -4 },
{ 113633, 10, -4 },
{ 120273, 10, -4 },
{ 124958, 10, -4 },
{ 107116, 10, -4 },
{ 103974, 10, -4 },
{ 112159, 10, -4 },
{ 76837, 10, -4 },
{ 73135, 10, -4 },
{ 80834, 10, -4 },
{ 93298, 10, -4 },
{ 66195, 10, -4 },
{ 61712, 10, -4 },
{ 89105, 10, -4 },
{ 62002, 10, -4 },
{ 73457, 10, -4 },
{ 20611, 10, -4 },
{ 152, 10, -2 },
{ 11215, 10, -4 },
{ 32181, 10, -4 },
{ 25981, 10, -4 },
{ 19781, 10, -4 },
{ 31541, 10, -4 },
{ 4001, 10, -3 },
{ 37741, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 22881, 10, -4 },
{ 3135, 10, -3 },
{ 29081, 10, -4 },
{ 3291, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 74397, 10, -4 },
{ 74341, 10, -4 },
{ 5761, 10, -3 },
{ 66576, 10, -4 },
{ 102428, 10, -4 },
{ 87428, 10, -4 },
{ 98067, 10, -4 },
{ 78582, 10, -4 },
{ 88241, 10, -4 },
{ 72662, 10, -4 },
{ 82059, 10, -4 },
{ 70636, 10, -4 },
{ 86265, 10, -4 },
{ 76929, 10, -4 },
{ 108013, 10, -4 },
{ 102135, 10, -4 },
{ 11208, 10, -3 },
{ 122025, 10, -4 },
{ 64681, 10, -4 },
{ 126093, 10, -4 },
{ 62093, 10, -4 },
{ 69164, 10, -4 },
{ 52434, 10, -4 },
{ 45363, 10, -4 },
{ 49846, 10, -4 },
{ 35704, 10, -4 },
{ 40186, 10, -4 },
{ 33116, 10, -4 },
{ 42428, 10, -4 },
{ 47428, 10, -4 },
{ 57428, 10, -4 },
{ 32428, 10, -4 },
{ 47428, 10, -4 },
{ 77428, 10, -4 },
{ 87428, 10, -4 },
{ 62428, 10, -4 },
{ 62428, 10, -4 },
{ 72428, 10, -4 },
{ 72428, 10, -4 },
{ 92428, 10, -4 },
{ 92428, 10, -4 },
{ 70372, 10, -4 },
{ 96452, 10, -4 },
{ 66836, 10, -4 },
{ 87885, 10, -4 },
{ 65772, 10, -4 },
{ 66277, 10, -4 },
{ 87488, 10, -4 },
{ 92462, 10, -4 },
{ 70864, 10, -4 },
{ 114029, 10, -4 },
{ 10758, 10, -3 },
{ 107799, 10, -4 },
{ 104657, 10, -4 },
{ 96471, 10, -4 },
{ 106064, 10, -4 },
{ 112513, 10, -4 },
{ 128041, 10, -4 },
{ 121593, 10, -4 },
{ 120429, 10, -4 },
{ 128614, 10, -4 },
{ 131757, 10, -4 },
{ 60489, 10, -4 },
{ 74783, 10, -4 },
{ 7272, 10, -3 },
{ 46968, 10, -4 },
{ 5423, 10, -3 },
{ 7096, 10, -3 },
{ 3132, 10, -3 },
{ 38582, 10, -4 },
{ 27127, 10, -4 },
{ 39328, 10, -4 },
{ 41602, 10, -4 },
{ 48505, 10, -4 },
{ 32428, 10, -4 },
{ 26228, 10, -4 },
{ 32428, 10, -4 },
{ 52798, 10, -4 },
{ 50528, 10, -4 },
{ 42059, 10, -4 },
{ 84328, 10, -4 },
{ 59328, 10, -4 },
{ 59328, 10, -4 },
{ 75528, 10, -4 },
{ 75528, 10, -4 },
{ 97798, 10, -4 },
{ 95528, 10, -4 },
{ 87059, 10, -4 },
{ 105528, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
22,
24,
24,
25,
26,
27,
28,
32,
32,
35,
35,
36,
37,
38
},
aid2 {
43,
44,
2,
2,
23,
25,
26,
27,
28,
29,
29,
37,
38,
39,
40,
41,
39,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 703, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 12
},
{
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 '00000371F07E38000010000000000000000012000001600000003C78
81000600000000014000001E00000800000D3CE19806320883000600880220D208000200002000
000888010800880A303680951087600027E001988807D8E8EC8EC0000000000000008000000000
000000000000000000'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 "[(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;2-(4-isobutylphenyl)propanoic acid;bromide"
},
{
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 "(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;2-[4-(2-methylpropyl)phenyl]propanoic acid;bromide"
},
{
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 "[(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;2-[4-(2-methylpropyl)phenyl]propanoi
c acid;bromide"
},
{
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 "[(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;2-[4-(2-methylpropyl)phenyl]propanoic
acid;bromide"
},
{
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 "[(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;2-[4-(2-methylpropyl)phenyl]propanoic
acid;bromide"
},
{
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 "(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;2-(4-isobutylphenyl)propionic acid;bromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H30NO4.C13H18O2.BrH/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;1-9(2)8-11-4-6-12(7-5-
11)10(3)13(14)15;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,1
5);1H/q+1;;/p-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 "2021.05.07"
},
value sval "FPDKLVJWZOHLBI-TUUASGLGSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "645.26650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H48BrNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.CC(C)CC1
=CC=C(C=C1)C(C)C(=O)O.[Br-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.[Br-]"
},
{
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 { 964, 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 "645.26650"
}
},
count {
heavy-atom 42,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}