PC-Compounds ::= {
{
id {
id cid 61119
},
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
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20
},
aid2 {
4,
15,
15,
7,
8,
11,
5,
6,
10,
7,
9,
21,
8,
22,
23,
24,
25,
26,
27,
12,
28,
29,
13,
14,
30,
31,
32,
33,
34,
35,
16,
36,
17,
37,
18,
19,
38,
19,
39,
20,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 7,
below 21,
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
},
conformers {
{
x {
{ 37057, 10, -4 },
{ 2, 10, 0 },
{ 42057, 10, -4 },
{ 42057, 10, -4 },
{ 33397, 10, -4 },
{ 50718, 10, -4 },
{ 33397, 10, -4 },
{ 50718, 10, -4 },
{ 23549, 10, -4 },
{ 47057, 10, -4 },
{ 42057, 10, -4 },
{ 20128, 10, -4 },
{ 42057, 10, -4 },
{ 57057, 10, -4 },
{ 29398, 10, -4 },
{ 47057, 10, -4 },
{ 62057, 10, -4 },
{ 31133, 10, -4 },
{ 57057, 10, -4 },
{ 23473, 10, -4 },
{ 31276, 10, -4 },
{ 56823, 10, -4 },
{ 52838, 10, -4 },
{ 27291, 10, -4 },
{ 31276, 10, -4 },
{ 52838, 10, -4 },
{ 56823, 10, -4 },
{ 23549, 10, -4 },
{ 17443, 10, -4 },
{ 35857, 10, -4 },
{ 42057, 10, -4 },
{ 48257, 10, -4 },
{ 14302, 10, -4 },
{ 18007, 10, -4 },
{ 25954, 10, -4 },
{ 35857, 10, -4 },
{ 60157, 10, -4 },
{ 43957, 10, -4 },
{ 68257, 10, -4 },
{ 3696, 10, -3 },
{ 34233, 10, -4 },
{ 60157, 10, -4 },
{ 27458, 10, -4 },
{ 18723, 10, -4 },
{ 19488, 10, -4 }
},
y {
{ 7978, 10, -4 },
{ 10986, 10, -4 },
{ -20682, 10, -4 },
{ -682, 10, -4 },
{ -5682, 10, -4 },
{ -5682, 10, -4 },
{ -15682, 10, -4 },
{ -15682, 10, -4 },
{ -7419, 10, -4 },
{ 7978, 10, -4 },
{ -30682, 10, -4 },
{ -16815, 10, -4 },
{ 16638, 10, -4 },
{ 7978, 10, -4 },
{ 14407, 10, -4 },
{ 25299, 10, -4 },
{ 16638, 10, -4 },
{ 24254, 10, -4 },
{ 25299, 10, -4 },
{ 30682, 10, -4 },
{ 144, 10, -4 },
{ -6759, 10, -4 },
{ 144, 10, -4 },
{ -14605, 10, -4 },
{ -21508, 10, -4 },
{ -21508, 10, -4 },
{ -14605, 10, -4 },
{ -1219, 10, -4 },
{ -6342, 10, -4 },
{ -30682, 10, -4 },
{ -36882, 10, -4 },
{ -30682, 10, -4 },
{ -14694, 10, -4 },
{ -22641, 10, -4 },
{ -18936, 10, -4 },
{ 16638, 10, -4 },
{ 2609, 10, -4 },
{ 30668, 10, -4 },
{ 16638, 10, -4 },
{ 22134, 10, -4 },
{ 29624, 10, -4 },
{ 30668, 10, -4 },
{ 35432, 10, -4 },
{ 34667, 10, -4 },
{ 25933, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
10,
10,
13,
14,
16,
17
},
aid2 {
1,
9,
13,
14,
16,
17,
19,
19
}
}
}
}
}
},
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 { 325, 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 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 '00000371E07A30000000000000000000000000000000000000003C40
00000000000000010000001E00000000000D44C19804320883000400880220D208000200002000
0008880108088808262280B11886300026C00188A80790C0E00E80000000000000000000000000
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 "[(3S,4R)-3-ethyl-1-methyl-4-phenyl-4-piperidyl] 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 "propanoic acid
[(3S,4R)-3-ethyl-1-methyl-4-phenyl-4-piperidinyl] 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 "[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-
4-yl] propanoate"
},
{
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 "[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl]
propanoate"
},
{
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 "[(3S,4R)-3-ethyl-1-methyl-4-phenyl-piperidin-4-yl]
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 "propionic acid
[(3S,4R)-3-ethyl-1-methyl-4-phenyl-4-piperidyl] 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/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-
2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ODEGQXRCQDVXSJ-WMLDXEAASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "275.188529040"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H25NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "275.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1CN(CC[C@@]1(C2=CC=CC=C2)OC(=O)CC)C"
},
{
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 "275.188529040"
}
},
count {
heavy-atom 20,
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
}
}
}