PC-Compounds ::= {
{
id {
id cid 70500441
},
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,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
15,
16,
25,
28,
26,
29,
27,
30,
9,
10,
11,
12,
13,
16,
15,
17,
43,
12,
31,
32,
13,
33,
34,
14,
15,
35,
36,
37,
38,
39,
40,
41,
42,
18,
19,
20,
44,
21,
45,
46,
47,
48,
49,
50,
51,
22,
52,
23,
24,
26,
53,
25,
54,
27,
27,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 14,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 16,
lbottom 45,
right 21,
rtop 22,
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,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 3732, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 66592, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 85991, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 }
},
y {
{ -4, 10, 0 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, -1 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -2975, 10, -3 },
{ -2975, 10, -3 },
{ -188, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -14631, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 },
{ -369, 10, -2 },
{ -469, 10, -2 },
{ 81, 10, -2 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ -60369, 10, -4 },
{ -581, 10, -2 },
{ -49631, 10, -4 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 29631, 10, -4 },
{ 319, 10, -2 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 }
},
style {
annotation {
wedge-down,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
18,
22,
22,
23,
24,
25,
26
},
aid2 {
14,
21,
23,
24,
26,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 575, 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 6
},
{
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 8
},
{
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 '00000371F07B38000000000000000000000000000000000000003C40
00000000000000010000001E00100000000C2CC19806320683C004008802215210008208002020
000888818E88C80D672284313A94302225D6158AA98780E01C0E20000108000040004000021000
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 "(2S)-N-isopropyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-en
oyl]piperazin-1-yl]propanamide"
},
{
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 "(2S)-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1-
piperazinyl]-N-propan-2-ylpropanamide"
},
{
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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxy
phenyl)prop-2-enoyl]piperazin-1-yl]propanamide"
},
{
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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-
enoyl]piperazin-1-yl]propanamide"
},
{
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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-
enoyl]piperazin-1-yl]propanamide"
},
{
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 "(2S)-N-isopropyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]
piperazino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H33N3O5/c1-15(2)23-22(27)16(3)24-9-11-25(12-10
-24)20(26)8-7-17-13-18(28-4)21(30-6)19(14-17)29-5/h7-8,13-16H,9-12H2,1-6H3,(H,
23,27)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYJLMUVSRSLDJI-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "419.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
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)NC(=O)C(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)NC(C)C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC
)OC"
},
{
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 { 803, 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 "419.24202116"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}