PC-Compounds ::= {
{
id {
id cid 170832
},
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
},
element {
o,
o,
n,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19
},
aid2 {
13,
19,
13,
4,
5,
12,
6,
9,
20,
8,
10,
21,
7,
13,
22,
8,
11,
23,
24,
25,
10,
26,
27,
28,
29,
14,
15,
30,
31,
32,
16,
33,
17,
34,
18,
35,
18,
36,
37,
38,
39,
40
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 9,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 10,
bottom 8,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 13,
bottom 7,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 8,
below 23,
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
},
conformers {
{
x {
{ 6566, 10, -3 },
{ 4835, 10, -3 },
{ 63913, 10, -4 },
{ 68691, 10, -4 },
{ 7128, 10, -3 },
{ 56481, 10, -4 },
{ 48191, 10, -4 },
{ 50947, 10, -4 },
{ 82681, 10, -4 },
{ 85269, 10, -4 },
{ 38794, 10, -4 },
{ 58913, 10, -4 },
{ 5683, 10, -3 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 21736, 10, -4 },
{ 2766, 10, -3 },
{ 2, 10, 0 },
{ 66009, 10, -4 },
{ 66491, 10, -4 },
{ 7348, 10, -3 },
{ 51058, 10, -4 },
{ 47435, 10, -4 },
{ 50897, 10, -4 },
{ 44804, 10, -4 },
{ 80732, 10, -4 },
{ 8862, 10, -3 },
{ 91209, 10, -4 },
{ 87218, 10, -4 },
{ 64283, 10, -4 },
{ 55813, 10, -4 },
{ 53544, 10, -4 },
{ 3221, 10, -3 },
{ 41807, 10, -4 },
{ 16987, 10, -4 },
{ 26584, 10, -4 },
{ 14174, 10, -4 },
{ 59812, 10, -4 },
{ 66225, 10, -4 },
{ 72205, 10, -4 }
},
y {
{ -20748, 10, -4 },
{ -21353, 10, -4 },
{ 22082, 10, -4 },
{ 2597, 10, -4 },
{ 12256, 10, -4 },
{ -606, 10, -3 },
{ -468, 10, -4 },
{ 9145, 10, -4 },
{ -2491, 10, -4 },
{ 7168, 10, -4 },
{ -3888, 10, -4 },
{ 30742, 10, -4 },
{ -16054, 10, -4 },
{ 254, 10, -3 },
{ -13736, 10, -4 },
{ -88, 10, -3 },
{ -17156, 10, -4 },
{ -10728, 10, -4 },
{ -30742, 10, -4 },
{ -5614, 10, -4 },
{ 20466, 10, -4 },
{ -9066, 10, -4 },
{ -6622, 10, -4 },
{ 15345, 10, -4 },
{ 9983, 10, -4 },
{ -8377, 10, -4 },
{ -4269, 10, -4 },
{ 539, 10, -3 },
{ 13053, 10, -4 },
{ 33842, 10, -4 },
{ 36112, 10, -4 },
{ 27642, 10, -4 },
{ 8646, 10, -4 },
{ -17722, 10, -4 },
{ 3105, 10, -4 },
{ -23262, 10, -4 },
{ -12849, 10, -4 },
{ -30959, 10, -4 },
{ -36939, 10, -4 },
{ -30526, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
11,
11,
14,
15,
16,
17
},
aid2 {
20,
21,
13,
11,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 338, 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 3
},
{
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 3
},
{
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
00000600000000010000001E00000000000D28C19806320883000400880220D208000200002000
0008880108008808203A80911084200026800088880798D9E39E80000000000000000000000000
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
(1R,2S,3S,5S)-8-methyl-3-phenyl-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 "(1R,2S,3S,5S)-8-methyl-3-phenyl-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
(1R,2S,3S,5S)-8-methyl-3-phenyl-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 "2021.10.14"
},
value sval "methyl
(1R,2S,3S,5S)-8-methyl-3-phenyl-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
(1R,2S,3S,5S)-8-methyl-3-phenyl-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 "(1R,2S,3S,5S)-8-methyl-3-phenyl-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/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-
12)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 "OMBOXYLBBHNWHL-YJNKXOJESA-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 "259.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "259.34"
},
{
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)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 "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)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 { 295, 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 "259.157228913"
}
},
count {
heavy-atom 19,
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
}
}
}