PC-Compounds ::= {
{
id {
id cid 70522858
},
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
},
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,
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,
14,
14,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
15,
16,
24,
27,
25,
28,
26,
29,
9,
10,
13,
11,
12,
16,
15,
18,
19,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
14,
15,
38,
39,
40,
41,
17,
20,
42,
43,
44,
45,
46,
47,
48,
21,
49,
22,
23,
25,
50,
24,
51,
26,
26,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
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,
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 13,
above 6,
top 14,
bottom 15,
below 38,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 16,
lbottom 42,
right 20,
rtop 21,
rbottom 49,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 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 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 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 },
{ 3732, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 66592, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 }
},
y {
{ -425, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 525, 10, -2 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ -2751, 10, -4 },
{ -2751, 10, -4 },
{ -213, 10, -2 },
{ -17131, 10, -4 },
{ -194, 10, -2 },
{ -27869, 10, -4 },
{ 56, 10, -2 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ -32131, 10, -4 },
{ -344, 10, -2 },
{ -42869, 10, -4 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ 37869, 10, -4 },
{ 294, 10, -2 },
{ 27131, 10, -4 },
{ 27131, 10, -4 },
{ 294, 10, -2 },
{ 37869, 10, -4 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 }
},
style {
annotation {
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
17,
21,
21,
22,
23,
24,
25
},
aid2 {
14,
20,
22,
23,
25,
24,
26,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 561, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003C40
00000000000000010000001E00000000000C2CC198063206830004008802215210008208002020
000888018E88C80D672284313A94302225C6158AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]
piperazin-1-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-
enyl]-1-piperazinyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl
)prop-2-enoyl]piperazin-1-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]
piperazin-1-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]
piperazin-1-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N,N-dimethyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl]pipe
razino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H31N3O5/c1-15(21(26)22(2)3)23-9-11-24(12-10-23
)19(25)8-7-16-13-17(27-4)20(29-6)18(14-16)28-5/h7-8,13-15H,9-12H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZYCKZTIAQARIHM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "405.22637110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H31N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)N(C)C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)N(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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 716, 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 "405.22637110"
}
},
count {
heavy-atom 29,
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
}
}
}