PC-Compounds ::= {
{
id {
id cid 68439164
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25
},
aid2 {
16,
22,
25,
23,
25,
9,
10,
12,
11,
15,
16,
7,
8,
9,
26,
8,
27,
28,
29,
30,
31,
32,
11,
33,
34,
13,
35,
14,
36,
37,
14,
38,
39,
40,
41,
42,
43,
44,
17,
18,
45,
19,
46,
20,
21,
22,
47,
24,
48,
23,
24,
49,
50,
51
},
order {
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 11,
above 5,
top 10,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 134725, 10, -4 },
{ 134725, 10, -4 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 107942, 10, -4 },
{ 125263, 10, -4 },
{ 125263, 10, -4 },
{ 116603, 10, -4 },
{ 140561, 10, -4 },
{ 28395, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 51996, 10, -4 },
{ 59966, 10, -4 },
{ 64641, 10, -4 },
{ 452, 10, -2 },
{ 41215, 10, -4 },
{ 70747, 10, -4 },
{ 66762, 10, -4 },
{ 59966, 10, -4 },
{ 51996, 10, -4 },
{ 67101, 10, -4 },
{ 73301, 10, -4 },
{ 79501, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 116603, 10, -4 },
{ 102573, 10, -4 },
{ 116603, 10, -4 },
{ 14517, 10, -3 },
{ 14517, 10, -3 }
},
y {
{ 125, 10, -2 },
{ 547, 10, -4 },
{ -15547, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 1116, 10, -3 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -3489, 10, -4 },
{ 15146, 10, -4 },
{ 15146, 10, -4 },
{ 4621, 10, -4 },
{ -3606, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -37, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ -87, 10, -2 },
{ 87, 10, -2 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ -237, 10, -2 },
{ -11647, 10, -4 },
{ -3353, 10, -4 }
},
style {
annotation {
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
5,
18,
20,
21,
22,
24,
23,
24
}
}
}
}
}
},
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 "3.4.8.18",
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 0
},
{
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 '00000371E07B30000000000000000000000018000001200000003C40
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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,2-5,10,12-14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WLOZQGVSQVKHHO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.4"
},
{
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"
},
{
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"
},
{
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 "342.19434270"
}
},
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 1,
tautomers -1
}
}
}