PC-Compounds ::= {
{
id {
id cid 44296147
},
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
},
element {
o,
o,
n,
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,
8,
9,
9,
10,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
11,
18,
11,
4,
9,
27,
5,
6,
19,
7,
20,
21,
10,
11,
22,
8,
23,
24,
9,
25,
26,
28,
29,
12,
13,
14,
30,
15,
31,
16,
32,
16,
33,
17,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 5,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 11,
below 22,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 70662, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 6001, 10, -3 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 71962, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 1175, 10, -3 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ -6, 10, -2 },
{ 2725, 10, -3 },
{ 2725, 10, -3 },
{ 16423, 10, -4 },
{ 23326, 10, -4 },
{ -37, 10, -2 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 206, 10, -2 },
{ -37, 10, -2 },
{ 287, 10, -2 },
{ 44, 10, -2 },
{ 27869, 10, -4 },
{ 256, 10, -2 },
{ 17131, 10, -4 },
{ -225, 10, -2 },
{ -287, 10, -2 },
{ -225, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
6,
10,
10,
12,
13,
14,
15
},
aid2 {
19,
11,
12,
13,
14,
15,
16,
16
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 272, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07230000000000000000000000000000000000000003C40
00000000000000010000001E00100000000D28C19806320882C00400880220D208000200002000
0008888108008808203A80951184200026D00188880798C8E08EC0000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl (2R)-2-[(2R)-2-piperidyl]-2-(p-tolyl)acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-(4-methylphenyl)-2-[(2R)-2-piperidinyl]acetic acid
methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(2R)-2-piperidyl]-2-(p-tolyl)acetic acid methyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-
3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WJZNCJIOIACDBR-ZIAGYGMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 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 "247.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "247.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)C(C2CCCCN2)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)[C@H]([C@H]2CCCCN2)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 383, 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 "247.157228913"
}
},
count {
heavy-atom 18,
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
}
}
}