PC-Compounds ::= {
{
id {
id cid 67752682
},
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,
54,
55,
56,
57,
58
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27
},
aid2 {
58,
15,
24,
27,
25,
27,
7,
14,
15,
16,
18,
19,
9,
10,
28,
11,
12,
13,
29,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
38,
39,
40,
16,
41,
42,
17,
43,
44,
20,
45,
46,
47,
48,
49,
50,
51,
21,
52,
22,
23,
24,
53,
26,
54,
25,
26,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 15,
lbottom 45,
right 20,
rtop 21,
rbottom 52,
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,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 50939, 10, -4 },
{ 48671, 10, -4 },
{ 101434, 10, -4 },
{ 101434, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 10727, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 37456, 10, -4 },
{ 33471, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 7924, 10, -4 },
{ 11909, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 2923, 10, -3 },
{ 25244, 10, -4 },
{ 57331, 10, -4 },
{ 1959, 10, -3 },
{ 1732, 10, -3 },
{ 2579, 10, -3 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 69282, 10, -4 },
{ 83312, 10, -4 },
{ 111879, 10, -4 },
{ 111879, 10, -4 },
{ 60939, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 75348, 10, -4 },
{ 63396, 10, -4 },
{ 47301, 10, -4 },
{ 60348, 10, -4 },
{ 35348, 10, -4 },
{ 65348, 10, -4 },
{ 75348, 10, -4 },
{ 75348, 10, -4 },
{ 60348, 10, -4 },
{ 80348, 10, -4 },
{ 65348, 10, -4 },
{ 80348, 10, -4 },
{ 50348, 10, -4 },
{ 65348, 10, -4 },
{ 45348, 10, -4 },
{ 60348, 10, -4 },
{ 30348, 10, -4 },
{ 30348, 10, -4 },
{ 65348, 10, -4 },
{ 60348, 10, -4 },
{ 65348, 10, -4 },
{ 50348, 10, -4 },
{ 60348, 10, -4 },
{ 50348, 10, -4 },
{ 45348, 10, -4 },
{ 55348, 10, -4 },
{ 59148, 10, -4 },
{ 81548, 10, -4 },
{ 74272, 10, -4 },
{ 81174, 10, -4 },
{ 55599, 10, -4 },
{ 55599, 10, -4 },
{ 85098, 10, -4 },
{ 85098, 10, -4 },
{ 66425, 10, -4 },
{ 59522, 10, -4 },
{ 85718, 10, -4 },
{ 83448, 10, -4 },
{ 74979, 10, -4 },
{ 44522, 10, -4 },
{ 51425, 10, -4 },
{ 51174, 10, -4 },
{ 44272, 10, -4 },
{ 54148, 10, -4 },
{ 35718, 10, -4 },
{ 27248, 10, -4 },
{ 24979, 10, -4 },
{ 24979, 10, -4 },
{ 27248, 10, -4 },
{ 35718, 10, -4 },
{ 71548, 10, -4 },
{ 71548, 10, -4 },
{ 47248, 10, -4 },
{ 39148, 10, -4 },
{ 51201, 10, -4 },
{ 59496, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
21,
21,
22,
23,
24,
25
},
aid2 {
20,
22,
23,
24,
26,
25,
26
}
}
}
}
}
},
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 { 486, 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 6
},
{
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 '00000371E07B30000400000000000000000000000001200000003060
00000000000048010000001E00000000000D2CC19807320E830004008802215210008208002020
000888000E88C81D662284B11AB4302224C6118EA98790C0100E20000100000040005000020000
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-[2-(dimethylamino)ethyl]-N-(4-m
ethylcyclohexyl)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-[2-(dimethylamino)ethyl]-N-(4-m
ethylcyclohexyl)-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-[2-(dimethylamino)ethyl]
-N-(4-methylcyclohexyl)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-[2-(dimethylamino)ethyl]-N-(4-m
ethylcyclohexyl)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-[2-(dimethylamino)ethyl]-N-(4-m
ethylcyclohexyl)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-[2-(dimethylamino)ethyl]-N-(4-m
ethylcyclohexyl)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/C21H30N2O3.ClH/c1-16-4-8-18(9-5-16)23(13-12-22(2)
3)21(24)11-7-17-6-10-19-20(14-17)26-15-25-19;/h6-7,10-11,14,16,18H,4-5,8-9,12-
13,15H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCABHCOMKFQYFO-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 "394.2023205"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H31ClN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC(CC1)N(CCN(C)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 "CC1CCC(CC1)N(CCN(C)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 "394.2023205"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}