PC-Compounds ::= {
{
id {
id cid 54356672
},
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
},
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
}
},
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,
12,
12,
13,
13,
13,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
14,
15,
25,
28,
26,
29,
27,
30,
9,
10,
13,
11,
12,
14,
15,
17,
18,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
15,
39,
40,
16,
19,
41,
42,
43,
44,
45,
46,
47,
20,
48,
21,
49,
22,
50,
23,
24,
26,
51,
25,
52,
27,
27,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 14,
lbottom 41,
right 19,
rtop 20,
rbottom 48,
parity any,
type planar
},
planar {
left 20,
ltop 19,
lbottom 49,
right 21,
rtop 22,
rbottom 50,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 66592, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 85991, 10, -4 },
{ 75252, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 }
},
y {
{ -2, 10, 0 },
{ -5, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ -15, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, -1 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -19, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -39631, 10, -4 },
{ -419, 10, -2 },
{ -50369, 10, -4 },
{ -31, 10, -2 },
{ 131, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 45369, 10, -4 },
{ 369, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 369, 10, -2 },
{ 45369, 10, -4 },
{ 54631, 10, -4 },
{ 631, 10, -2 },
{ 65369, 10, -4 }
},
style {
annotation {
crossed,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
19,
21,
23,
24,
26,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 6, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003C40
00000000000000010000001E00000000000C04C198063206830004008802215210008208002020
000888008E88C80D672284313A90302225C6158AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-die
noyl]piperazin-1-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[1-oxo-5-(3,4,5-trimethoxyphenyl)penta-2
,4-dienyl]-1-piperazinyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl
)penta-2,4-dienoyl]piperazin-1-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-die
noyl]piperazin-1-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-die
noyl]piperazin-1-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-die
noyl]piperazino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H31N3O5/c1-23(2)21(27)16-24-10-12-25(13-11-24)
20(26)9-7-6-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h6-9,14-15H,10-13,16H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UJOVUQOPSYVJOQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.22637110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H31N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=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 "2021.10.14"
},
value sval "CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=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 "2021.10.14"
},
value fval { 716, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.22637110"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}