PC-Compounds ::= {
{
id {
id cid 33741
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
19
},
aid2 {
5,
31,
16,
19,
10,
14,
15,
5,
6,
10,
20,
7,
11,
8,
21,
22,
9,
23,
24,
9,
25,
26,
27,
28,
29,
30,
12,
13,
16,
32,
17,
33,
34,
35,
36,
37,
38,
39,
18,
18,
40,
41,
42,
43,
44
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 10,
bottom 6,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 11,
parity clockwise,
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 {
{ 49641, 10, -4 },
{ 84641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 59641, 10, -4 },
{ 69641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 74641, 10, -4 },
{ 59641, 10, -4 },
{ 69641, 10, -4 },
{ 89641, 10, -4 },
{ 45981, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 43441, 10, -4 },
{ 72741, 10, -4 },
{ 48441, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 56541, 10, -4 },
{ 72741, 10, -4 },
{ 9501, 10, -3 },
{ 92741, 10, -4 },
{ 84272, 10, -4 }
},
y {
{ 567, 10, -3 },
{ 1433, 10, -3 },
{ -799, 10, -3 },
{ -799, 10, -3 },
{ -299, 10, -3 },
{ -1799, 10, -3 },
{ -799, 10, -3 },
{ -2299, 10, -3 },
{ -1799, 10, -3 },
{ -299, 10, -3 },
{ 567, 10, -3 },
{ 567, 10, -3 },
{ 1433, 10, -3 },
{ -299, 10, -3 },
{ -1799, 10, -3 },
{ 1433, 10, -3 },
{ 2299, 10, -3 },
{ 2299, 10, -3 },
{ 2299, 10, -3 },
{ -179, 10, -3 },
{ -16914, 10, -4 },
{ -23816, 10, -4 },
{ -9067, 10, -4 },
{ -2164, 10, -4 },
{ -2774, 10, -3 },
{ -2774, 10, -3 },
{ -23816, 10, -4 },
{ -16914, 10, -4 },
{ 1759, 10, -4 },
{ 1759, 10, -4 },
{ 567, 10, -3 },
{ 301, 10, -4 },
{ 1433, 10, -3 },
{ 2379, 10, -4 },
{ 11, 10, -3 },
{ -836, 10, -3 },
{ -1799, 10, -3 },
{ -2419, 10, -3 },
{ -1799, 10, -3 },
{ 2836, 10, -3 },
{ 2836, 10, -3 },
{ 1989, 10, -3 },
{ 2836, 10, -3 },
{ 2609, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
11,
11,
12,
13,
16,
17
},
aid2 {
10,
1,
12,
13,
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 { 282, 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 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 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 "2021.10.14"
},
value binary '00000371E07A30000000000000000000000000000000000000003060
00000000000000010000001E00000800000D44C198063206830006008002204200000208002020
000888000E08880C262284B11A84702026C01108B807D0C0F00E80000100000000000000020000
300000000000000000'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)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclo
hexanol"
},
{
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,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-1-cy
clohexanol"
},
{
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)-2-[(dimethylamino)methyl]-1-(3-metho
xyphenyl)cyclohexan-1-ol"
},
{
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)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclo
hexan-1-ol"
},
{
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)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclo
hexan-1-ol"
},
{
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,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclo
hexanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-
9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TVYLLZQTGLZFBW-ZBFHGGJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "263.188529040"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H25NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "263.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O"
},
{
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 { 327, 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 "263.188529040"
}
},
count {
heavy-atom 19,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}