PC-Compounds ::= {
{
id {
id cid 9972881
},
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
},
element {
o,
o,
n,
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
}
},
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,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
11,
14,
11,
4,
5,
13,
6,
9,
24,
8,
10,
25,
7,
11,
26,
8,
12,
27,
28,
29,
10,
30,
31,
32,
33,
18,
19,
34,
35,
36,
15,
16,
37,
17,
38,
39,
17,
40,
41,
42,
43,
20,
44,
21,
45,
22,
46,
22,
47,
23,
48,
49,
50
},
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,
single,
single,
single,
single,
single,
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 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 10,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 11,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 27,
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
},
conformers {
{
x {
{ 75057, 10, -4 },
{ 57747, 10, -4 },
{ 7331, 10, -3 },
{ 78088, 10, -4 },
{ 80676, 10, -4 },
{ 65878, 10, -4 },
{ 57588, 10, -4 },
{ 60344, 10, -4 },
{ 92078, 10, -4 },
{ 94666, 10, -4 },
{ 66227, 10, -4 },
{ 48191, 10, -4 },
{ 6831, 10, -3 },
{ 75406, 10, -4 },
{ 68586, 10, -4 },
{ 82719, 10, -4 },
{ 75899, 10, -4 },
{ 46454, 10, -4 },
{ 4053, 10, -3 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 2, 10, 0 },
{ 75888, 10, -4 },
{ 82876, 10, -4 },
{ 60455, 10, -4 },
{ 56832, 10, -4 },
{ 60294, 10, -4 },
{ 54201, 10, -4 },
{ 90128, 10, -4 },
{ 98017, 10, -4 },
{ 100606, 10, -4 },
{ 96615, 10, -4 },
{ 7368, 10, -3 },
{ 6521, 10, -3 },
{ 62941, 10, -4 },
{ 69598, 10, -4 },
{ 64051, 10, -4 },
{ 64357, 10, -4 },
{ 87254, 10, -4 },
{ 86948, 10, -4 },
{ 71671, 10, -4 },
{ 80434, 10, -4 },
{ 51204, 10, -4 },
{ 41607, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 },
{ 1788, 10, -3 },
{ 14174, 10, -4 },
{ 2212, 10, -3 }
},
y {
{ -13682, 10, -4 },
{ -14286, 10, -4 },
{ 29149, 10, -4 },
{ 9664, 10, -4 },
{ 19323, 10, -4 },
{ 1007, 10, -4 },
{ 6599, 10, -4 },
{ 16211, 10, -4 },
{ 4575, 10, -4 },
{ 14235, 10, -4 },
{ -8987, 10, -4 },
{ 3179, 10, -4 },
{ 37809, 10, -4 },
{ -23676, 10, -4 },
{ -30989, 10, -4 },
{ -30496, 10, -4 },
{ -37809, 10, -4 },
{ -6669, 10, -4 },
{ 9606, 10, -4 },
{ -1009, 10, -3 },
{ 6186, 10, -4 },
{ -3662, 10, -4 },
{ -7082, 10, -4 },
{ 1453, 10, -4 },
{ 27533, 10, -4 },
{ -1999, 10, -4 },
{ 445, 10, -4 },
{ 22411, 10, -4 },
{ 17049, 10, -4 },
{ -131, 10, -3 },
{ 2798, 10, -4 },
{ 12457, 10, -4 },
{ 2012, 10, -3 },
{ 40909, 10, -4 },
{ 43178, 10, -4 },
{ 34709, 10, -4 },
{ -21504, 10, -4 },
{ -26761, 10, -4 },
{ -35524, 10, -4 },
{ -34724, 10, -4 },
{ -25961, 10, -4 },
{ -42344, 10, -4 },
{ -42038, 10, -4 },
{ -10655, 10, -4 },
{ 15712, 10, -4 },
{ -16196, 10, -4 },
{ 10172, 10, -4 },
{ -1256, 10, -4 },
{ -9203, 10, -4 },
{ -12908, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
12,
12,
18,
19,
20,
21
},
aid2 {
24,
25,
11,
12,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 439, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 '00000371E07A30000000000000000000000000006001600000003C40
00000600000000010000001E00000000000D3CE19806320883000400880220D208000200002000
0008880108008808203A80911086200026800088880798D9E39EC0000000000000008000000000
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 "cyclobutyl
(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-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 "2021.05.07"
},
value sval "(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2
.1]octane-2-carboxylic acid cyclobutyl 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 "cyclobutyl
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabi
cyclo[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 "cyclobutyl
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxy
late"
},
{
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 "cyclobutyl
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxy
late"
},
{
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,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octa
ne-2-carboxylic acid cyclobutyl 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/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(2
1(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3/t15-,17+,18+,1
9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LBLVIDUIWXYVNG-AITUJVMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "313.204179104"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4CCC4)N3C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC4CCC4)N3C"
},
{
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 { 295, 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 "313.204179104"
}
},
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
}
}
}