PC-Compounds ::= {
{
id {
id cid 60421491
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
9,
18,
16,
20,
23,
6,
11,
12,
7,
16,
34,
7,
8,
24,
25,
26,
9,
10,
13,
14,
27,
28,
29,
30,
31,
32,
33,
15,
35,
15,
36,
37,
17,
19,
38,
39,
40,
41,
20,
42,
21,
22,
43,
23,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 24,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 16,
lbottom 38,
right 19,
rtop 42,
rbottom 20,
parity opposite,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80052, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63871, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 45981, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 6001, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 49272, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 77331, 10, -4 },
{ 57975, 10, -4 },
{ 63317, 10, -4 },
{ 80606, 10, -4 }
},
y {
{ -25194, 10, -4 },
{ -194, 10, -4 },
{ 35684, 10, -4 },
{ -10194, 10, -4 },
{ -194, 10, -4 },
{ -15194, 10, -4 },
{ -10194, 10, -4 },
{ -25194, 10, -4 },
{ -30194, 10, -4 },
{ -30194, 10, -4 },
{ -194, 10, -4 },
{ -15194, 10, -4 },
{ -40194, 10, -4 },
{ -40194, 10, -4 },
{ -45194, 10, -4 },
{ 4806, 10, -4 },
{ 14806, 10, -4 },
{ -30194, 10, -4 },
{ 19806, 10, -4 },
{ 29806, 10, -4 },
{ 35684, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ -8994, 10, -4 },
{ -1602, 10, -3 },
{ -9118, 10, -4 },
{ -27094, 10, -4 },
{ -194, 10, -4 },
{ 6006, 10, -4 },
{ -194, 10, -4 },
{ -9825, 10, -4 },
{ -18294, 10, -4 },
{ -20564, 10, -4 },
{ 2906, 10, -4 },
{ -43294, 10, -4 },
{ -43294, 10, -4 },
{ -51394, 10, -4 },
{ 17906, 10, -4 },
{ -24825, 10, -4 },
{ -33294, 10, -4 },
{ -35564, 10, -4 },
{ 16706, 10, -4 },
{ 33768, 10, -4 },
{ 5021, 10, -3 },
{ 5021, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
8,
8,
9,
10,
13,
14,
20,
21,
22
},
aid2 {
20,
23,
7,
9,
10,
13,
14,
15,
15,
21,
22,
23
}
}
}
}
}
},
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 { 398, 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 7
},
{
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 '00000371E07B30000000000000000000000000000001200000003000
0000000000000001C000001E00100000000C2CE19806320683C004408802A95290008208002420
000888810E0CC80C663284B51B963928E6D61188A987B8C0A00E00000000000800000000000000
100000000000000000'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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-fu
ryl)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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-fu
ranyl)-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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)
ethyl]-3-(furan-2-yl)prop-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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(fura
n-2-yl)prop-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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(fura
n-2-yl)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 "(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-fu
ryl)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/C18H22N2O3/c1-20(2)16(15-8-4-5-9-17(15)22-3)13-19
-18(21)11-10-14-7-6-12-23-14/h4-12,16H,13H2,1-3H3,(H,19,21)/b11-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DTRSCVHRORUTEI-ZHACJKMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.16304257"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(CNC(=O)C=CC1=CC=CO1)C2=CC=CC=C2OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(CNC(=O)/C=C/C1=CC=CO1)C2=CC=CC=C2OC"
},
{
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 { 547, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.16304257"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}