PC-Compounds ::= {
{
id {
id cid 68440957
},
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,
51,
52
},
element {
cl,
o,
o,
o,
n,
n,
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,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25
},
aid2 {
52,
16,
22,
25,
23,
25,
8,
11,
12,
7,
15,
16,
8,
9,
26,
27,
28,
10,
29,
30,
11,
31,
32,
33,
34,
13,
14,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
17,
18,
45,
19,
46,
20,
21,
22,
47,
24,
48,
23,
24,
49,
50,
51
},
order {
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 9,
below 26,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 16,
lbottom 45,
right 18,
rtop 19,
rbottom 46,
parity any,
type planar
}
},
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,
51,
52
},
conformers {
{
x {
{ 5527, 10, -3 },
{ 57331, 10, -4 },
{ 110094, 10, -4 },
{ 110094, 10, -4 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 11593, 10, -3 },
{ 4538, 10, -3 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 1403, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 42471, 10, -4 },
{ 48671, 10, -4 },
{ 54871, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 91972, 10, -4 },
{ 77942, 10, -4 },
{ 91972, 10, -4 },
{ 120539, 10, -4 },
{ 120539, 10, -4 },
{ 6527, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 61177, 10, -4 },
{ 49225, 10, -4 },
{ 3313, 10, -3 },
{ 51177, 10, -4 },
{ 46177, 10, -4 },
{ 51177, 10, -4 },
{ 46177, 10, -4 },
{ 61177, 10, -4 },
{ 66177, 10, -4 },
{ 61177, 10, -4 },
{ 46177, 10, -4 },
{ 51177, 10, -4 },
{ 36177, 10, -4 },
{ 36177, 10, -4 },
{ 51177, 10, -4 },
{ 46177, 10, -4 },
{ 51177, 10, -4 },
{ 46177, 10, -4 },
{ 51177, 10, -4 },
{ 36177, 10, -4 },
{ 46177, 10, -4 },
{ 36177, 10, -4 },
{ 31177, 10, -4 },
{ 41177, 10, -4 },
{ 54277, 10, -4 },
{ 41428, 10, -4 },
{ 41428, 10, -4 },
{ 60101, 10, -4 },
{ 67003, 10, -4 },
{ 70927, 10, -4 },
{ 70927, 10, -4 },
{ 67003, 10, -4 },
{ 60101, 10, -4 },
{ 52377, 10, -4 },
{ 56547, 10, -4 },
{ 54277, 10, -4 },
{ 45808, 10, -4 },
{ 36177, 10, -4 },
{ 29977, 10, -4 },
{ 36177, 10, -4 },
{ 36177, 10, -4 },
{ 29977, 10, -4 },
{ 36177, 10, -4 },
{ 39977, 10, -4 },
{ 57377, 10, -4 },
{ 57377, 10, -4 },
{ 33077, 10, -4 },
{ 24977, 10, -4 },
{ 3703, 10, -3 },
{ 45324, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
6,
18,
20,
21,
22,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 466, 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 4
},
{
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 1
},
{
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 '00000371E07B30000400000000000000000000000001200000003C40
00000000000048010000001E00000000000C2CC19807320E830004008802215210008208002020
000888000E88C81D662284B11AB4302224C6118EA98790C0100E20000100000040004000020000
008000000000000000'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 "3-(1,3-benzodioxol-5-yl)-N-(1-isopropyl-3-piperidyl)-N-met
hyl-prop-2-enamide;hydrochloride"
},
{
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 "3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propan-2-yl-3-piper
idinyl)-2-propenamide;hydrochloride"
},
{
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 "3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propa
n-2-ylpiperidin-3-yl)prop-2-enamide;hydrochloride"
},
{
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 "3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propan-2-ylpiperidi
n-3-yl)prop-2-enamide;hydrochloride"
},
{
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 "3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propan-2-ylpiperidi
n-3-yl)prop-2-enamide;hydrochloride"
},
{
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 "3-(1,3-benzodioxol-5-yl)-N-(1-isopropyl-3-piperidyl)-N-met
hyl-acrylamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H26N2O3.ClH/c1-14(2)21-10-4-5-16(12-21)20(3)19
(22)9-7-15-6-8-17-18(11-15)24-13-23-17;/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PCUIQRJJULGRHJ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.1710204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H27ClN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CCCC(C1)N(C)C(=O)C=CC2=CC3=C(C=C2)OCO3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CCCC(C1)N(C)C(=O)C=CC2=CC3=C(C=C2)OCO3.Cl"
},
{
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 { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.1710204"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}