PC-Compounds ::= {
{
id {
id cid 3034023
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
5,
9,
8,
9,
4,
11,
32,
5,
6,
24,
8,
25,
7,
26,
27,
10,
28,
29,
30,
31,
12,
13,
11,
33,
34,
35,
36,
14,
16,
15,
17,
18,
37,
19,
38,
20,
39,
21,
40,
22,
41,
23,
42,
22,
43,
23,
44,
45,
46
},
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 8,
below 25,
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,
45,
46
},
conformers {
{
x {
{ 51065, 10, -4 },
{ 49374, 10, -4 },
{ 77521, 10, -4 },
{ 6886, 10, -3 },
{ 602, 10, -2 },
{ 6886, 10, -3 },
{ 77521, 10, -4 },
{ 59155, 10, -4 },
{ 44374, 10, -4 },
{ 86181, 10, -4 },
{ 86181, 10, -4 },
{ 39373, 10, -4 },
{ 36942, 10, -4 },
{ 29373, 10, -4 },
{ 27431, 10, -4 },
{ 44374, 10, -4 },
{ 39021, 10, -4 },
{ 24373, 10, -4 },
{ 2, 10, 0 },
{ 39374, 10, -4 },
{ 3159, 10, -3 },
{ 29373, 10, -4 },
{ 22079, 10, -4 },
{ 76222, 10, -4 },
{ 59755, 10, -4 },
{ 6674, 10, -3 },
{ 62755, 10, -4 },
{ 81506, 10, -4 },
{ 73535, 10, -4 },
{ 59803, 10, -4 },
{ 65355, 10, -4 },
{ 77521, 10, -4 },
{ 92287, 10, -4 },
{ 88302, 10, -4 },
{ 88302, 10, -4 },
{ 92287, 10, -4 },
{ 26273, 10, -4 },
{ 26142, 10, -4 },
{ 50574, 10, -4 },
{ 44918, 10, -4 },
{ 18173, 10, -4 },
{ 14103, 10, -4 },
{ 42473, 10, -4 },
{ 32879, 10, -4 },
{ 26273, 10, -4 },
{ 17472, 10, -4 }
},
y {
{ 874, 10, -3 },
{ -7352, 10, -4 },
{ 4672, 10, -4 },
{ 9672, 10, -4 },
{ 4672, 10, -4 },
{ 19672, 10, -4 },
{ 24672, 10, -4 },
{ -5273, 10, -4 },
{ 1308, 10, -4 },
{ 19672, 10, -4 },
{ 9672, 10, -4 },
{ -7352, 10, -4 },
{ 8, 10, -1 },
{ -7351, 10, -4 },
{ 4909, 10, -4 },
{ -16012, 10, -4 },
{ 17781, 10, -4 },
{ -16012, 10, -4 },
{ 11601, 10, -4 },
{ -24672, 10, -4 },
{ 24472, 10, -4 },
{ -24672, 10, -4 },
{ 21382, 10, -4 },
{ 13922, 10, -4 },
{ 13161, 10, -4 },
{ 25498, 10, -4 },
{ 18596, 10, -4 },
{ 29422, 10, -4 },
{ 29422, 10, -4 },
{ -11439, 10, -4 },
{ -5273, 10, -4 },
{ -1528, 10, -4 },
{ 18596, 10, -4 },
{ 25498, 10, -4 },
{ 3846, 10, -4 },
{ 10749, 10, -4 },
{ -1982, 10, -4 },
{ -1155, 10, -4 },
{ -16012, 10, -4 },
{ 19697, 10, -4 },
{ -16012, 10, -4 },
{ 9685, 10, -4 },
{ -30042, 10, -4 },
{ 30537, 10, -4 },
{ -30042, 10, -4 },
{ 25531, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
24,
25,
14,
16,
15,
17,
18,
19,
20,
21,
22,
23,
22,
23
}
}
}
}
}
},
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 { 356, 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 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 '00000371E07A30000000000000000000000000000001200000003C60
80000000000000014000001E00100000000C3CE19806300882C004008002204200000200002000
000888800808881B262280B118A7300026D0019EA80790C0E00E00000000000000000000000000
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine"
},
{
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine"
},
{
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]
piperidine"
},
{
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine"
},
{
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine"
},
{
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 "(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)2
2-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HGKAMARNFGKMLC-RBUKOAKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "309.172878976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "309.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN[C@@H](C1)[C@H]2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4"
},
{
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 { 305, 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 "309.172878976"
}
},
count {
heavy-atom 23,
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
}
}
}