PC-Compounds ::= {
{
id {
id cid 174174
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
11,
13,
13,
16,
41,
5,
6,
12,
7,
9,
22,
8,
10,
23,
8,
24,
25,
26,
27,
11,
28,
29,
11,
30,
31,
32,
33,
34,
35,
14,
15,
16,
36,
17,
18,
37,
38,
19,
39,
20,
40,
21,
42,
21,
43,
44
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 9,
bottom 7,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 16,
below 36,
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
},
conformers {
{
x {
{ 5294, 10, -3 },
{ 58864, 10, -4 },
{ 2475, 10, -3 },
{ 7806, 10, -3 },
{ 82838, 10, -4 },
{ 85426, 10, -4 },
{ 96827, 10, -4 },
{ 99415, 10, -4 },
{ 70628, 10, -4 },
{ 65094, 10, -4 },
{ 62337, 10, -4 },
{ 7306, 10, -3 },
{ 51204, 10, -4 },
{ 41807, 10, -4 },
{ 4007, 10, -3 },
{ 34146, 10, -4 },
{ 30673, 10, -4 },
{ 47731, 10, -4 },
{ 28937, 10, -4 },
{ 45994, 10, -4 },
{ 36597, 10, -4 },
{ 80638, 10, -4 },
{ 87626, 10, -4 },
{ 94878, 10, -4 },
{ 102767, 10, -4 },
{ 105355, 10, -4 },
{ 101365, 10, -4 },
{ 66569, 10, -4 },
{ 74794, 10, -4 },
{ 65043, 10, -4 },
{ 5895, 10, -3 },
{ 57803, 10, -4 },
{ 78429, 10, -4 },
{ 6996, 10, -3 },
{ 6769, 10, -3 },
{ 42884, 10, -4 },
{ 38896, 10, -4 },
{ 31046, 10, -4 },
{ 25924, 10, -4 },
{ 53557, 10, -4 },
{ 2, 10, 0 },
{ 23111, 10, -4 },
{ 50744, 10, -4 },
{ 35521, 10, -4 }
},
y {
{ 4091, 10, -4 },
{ -12185, 10, -4 },
{ -617, 10, -3 },
{ 30061, 10, -4 },
{ 10576, 10, -4 },
{ 20235, 10, -4 },
{ 5488, 10, -4 },
{ 15147, 10, -4 },
{ 1919, 10, -4 },
{ 17124, 10, -4 },
{ 7511, 10, -4 },
{ 38722, 10, -4 },
{ -5757, 10, -4 },
{ -9177, 10, -4 },
{ -19025, 10, -4 },
{ -2749, 10, -4 },
{ -22446, 10, -4 },
{ -25453, 10, -4 },
{ -32294, 10, -4 },
{ -35301, 10, -4 },
{ -38722, 10, -4 },
{ 2366, 10, -4 },
{ 28446, 10, -4 },
{ -398, 10, -4 },
{ 371, 10, -3 },
{ 13369, 10, -4 },
{ 21032, 10, -4 },
{ -2768, 10, -4 },
{ -2672, 10, -4 },
{ 23324, 10, -4 },
{ 17962, 10, -4 },
{ 1174, 10, -3 },
{ 41822, 10, -4 },
{ 44091, 10, -4 },
{ 35622, 10, -4 },
{ -3071, 10, -4 },
{ 1236, 10, -4 },
{ 262, 10, -3 },
{ -1846, 10, -3 },
{ -23333, 10, -4 },
{ -2184, 10, -4 },
{ -34414, 10, -4 },
{ -39287, 10, -4 },
{ -44827, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
14,
15,
15,
17,
18,
19,
20
},
aid2 {
22,
23,
16,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 353, 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 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 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 '00000371E07A30000000000000000000000000000001600000003C40
00000600000000010000001E00000800000D3CE19806320883000600880220D208000200002000
0008880108008808303680951086600027E00188880798C8E08E80000000000000000000000000
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,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
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 "3-hydroxy-2-phenylpropanoic acid
[(1R,5S)-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 "[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3
-yl] 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,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
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,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]
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 "3-hydroxy-2-phenyl-propionic acid
[(1R,5S)-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/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)
16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RKUNBYITZUJHSG-PJPHBNEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "289.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "289.4"
},
{
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)C(CO)C3=CC=CC=C3"
},
{
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)C(CO)C3=CC=CC=C3"
},
{
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 { 498, 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 "289.16779360"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}