PC-Compounds ::= {
{
id {
id cid 68439984
},
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,
53
},
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,
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,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26
},
aid2 {
53,
17,
23,
26,
24,
26,
10,
11,
13,
12,
16,
17,
8,
9,
10,
27,
9,
28,
29,
30,
31,
32,
33,
12,
34,
35,
14,
36,
15,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
18,
19,
46,
20,
47,
21,
22,
23,
48,
25,
49,
24,
25,
50,
51,
52
},
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 11,
bottom 14,
below 36,
parity any,
type tetrahedral
},
planar {
left 18,
ltop 17,
lbottom 46,
right 19,
rtop 20,
rbottom 47,
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,
53
},
conformers {
{
x {
{ 60498, 10, -4 },
{ 67788, 10, -4 },
{ 120551, 10, -4 },
{ 120551, 10, -4 },
{ 33147, 10, -4 },
{ 59127, 10, -4 },
{ 15826, 10, -4 },
{ 10826, 10, -4 },
{ 5826, 10, -4 },
{ 24486, 10, -4 },
{ 41807, 10, -4 },
{ 50467, 10, -4 },
{ 33147, 10, -4 },
{ 50467, 10, -4 },
{ 41807, 10, -4 },
{ 59127, 10, -4 },
{ 67788, 10, -4 },
{ 76448, 10, -4 },
{ 85108, 10, -4 },
{ 93768, 10, -4 },
{ 102429, 10, -4 },
{ 93768, 10, -4 },
{ 111089, 10, -4 },
{ 111089, 10, -4 },
{ 102429, 10, -4 },
{ 126387, 10, -4 },
{ 14221, 10, -4 },
{ 15576, 10, -4 },
{ 6077, 10, -4 },
{ 0, 10, 0 },
{ 4749, 10, -4 },
{ 20501, 10, -4 },
{ 28472, 10, -4 },
{ 37822, 10, -4 },
{ 45792, 10, -4 },
{ 55836, 10, -4 },
{ 31026, 10, -4 },
{ 27041, 10, -4 },
{ 56573, 10, -4 },
{ 52588, 10, -4 },
{ 45792, 10, -4 },
{ 37822, 10, -4 },
{ 52927, 10, -4 },
{ 59127, 10, -4 },
{ 65327, 10, -4 },
{ 76448, 10, -4 },
{ 85108, 10, -4 },
{ 102429, 10, -4 },
{ 88399, 10, -4 },
{ 102429, 10, -4 },
{ 130996, 10, -4 },
{ 130996, 10, -4 },
{ 70498, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 61179, 10, -4 },
{ 49226, 10, -4 },
{ 33132, 10, -4 },
{ 51179, 10, -4 },
{ 46179, 10, -4 },
{ 51179, 10, -4 },
{ 59839, 10, -4 },
{ 51179, 10, -4 },
{ 46179, 10, -4 },
{ 46179, 10, -4 },
{ 51179, 10, -4 },
{ 61179, 10, -4 },
{ 61179, 10, -4 },
{ 66179, 10, -4 },
{ 36179, 10, -4 },
{ 51179, 10, -4 },
{ 46179, 10, -4 },
{ 51179, 10, -4 },
{ 46179, 10, -4 },
{ 51179, 10, -4 },
{ 36179, 10, -4 },
{ 46179, 10, -4 },
{ 36179, 10, -4 },
{ 31179, 10, -4 },
{ 41179, 10, -4 },
{ 4519, 10, -3 },
{ 63824, 10, -4 },
{ 63824, 10, -4 },
{ 53299, 10, -4 },
{ 45073, 10, -4 },
{ 41429, 10, -4 },
{ 41429, 10, -4 },
{ 41429, 10, -4 },
{ 41429, 10, -4 },
{ 54279, 10, -4 },
{ 67005, 10, -4 },
{ 60102, 10, -4 },
{ 60102, 10, -4 },
{ 67005, 10, -4 },
{ 70928, 10, -4 },
{ 70928, 10, -4 },
{ 36179, 10, -4 },
{ 29979, 10, -4 },
{ 36179, 10, -4 },
{ 39979, 10, -4 },
{ 57379, 10, -4 },
{ 57379, 10, -4 },
{ 33079, 10, -4 },
{ 24979, 10, -4 },
{ 37032, 10, -4 },
{ 45326, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
6,
19,
21,
22,
23,
25,
24,
25
}
}
}
}
}
},
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 { 505, 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 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 "2021.05.07"
},
value binary '00000371E07B30000400000000000000000018000001200000003C40
00000000000048010000001E00000000000D2CC19807320E830004008802215210008208002020
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-(cyclopropylmethyl)-3-piperi
dyl]-N-methyl-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-[1-(cyclopropylmethyl)-3-piperi
dinyl]-N-methyl-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-[1-(cyclopropylmethyl)pi
peridin-3-yl]-N-methylprop-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-[1-(cyclopropylmethyl)piperidin
-3-yl]-N-methylprop-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-[1-(cyclopropylmethyl)piperidin
-3-yl]-N-methyl-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-(cyclopropylmethyl)-3-piperi
dyl]-N-methyl-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/C20H26N2O3.ClH/c1-21(17-3-2-10-22(13-17)12-16-4-5
-16)20(23)9-7-15-6-8-18-19(11-15)25-14-24-18;/h6-9,11,16-17H,2-5,10,12-14H2,1H
3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHOZIJGKSJIIDB-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 "378.1710204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27ClN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCN(C1)CC2CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCCN(C1)CC2CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4.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 "378.1710204"
}
},
count {
heavy-atom 26,
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
}
}
}