PC-Compounds ::= {
{
id {
id cid 59467587
},
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
},
element {
o,
o,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
13,
22,
25,
23,
26,
24,
27,
16,
8,
9,
12,
10,
11,
13,
10,
28,
29,
11,
30,
31,
32,
33,
34,
35,
36,
37,
38,
14,
15,
39,
16,
40,
18,
19,
20,
21,
19,
41,
44,
24,
42,
23,
43,
23,
24,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 13,
lbottom 39,
right 15,
rtop 40,
rbottom 16,
parity opposite,
type planar
},
planar {
left 18,
ltop 16,
lbottom 41,
right 19,
rtop 44,
rbottom 17,
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,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 }
},
y {
{ 15, 10, -1 },
{ -55, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 6, 10, 0 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -6, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 43923, 10, -4 },
{ 50826, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ 181, 10, -2 },
{ 19, 10, -2 },
{ -131, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -119, 10, -2 },
{ -54631, 10, -4 },
{ -631, 10, -2 },
{ -65369, 10, -4 },
{ -34631, 10, -4 },
{ -369, 10, -2 },
{ -45369, 10, -4 },
{ -45369, 10, -4 },
{ -369, 10, -2 },
{ -34631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
20,
21,
22,
22
},
aid2 {
20,
21,
24,
23,
23,
24
}
}
}
}
}
},
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 { 541, 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 "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003C40
00000000000000010000001E00000000000C04C198063206830004008802A15210008208002020
000888000E88C80D672284311A90302225C6158AA98780E01C0E20000108000040004000021000
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 "(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphen
yl)hexa-2,5-diene-1,4-dione"
},
{
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 "(2E,5E)-1-(4-methyl-1-piperazinyl)-6-(3,4,5-trimethoxyphen
yl)hexa-2,5-diene-1,4-dione"
},
{
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 "(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-
trimethoxyphenyl)hexa-2,5-diene-1,4-dione"
},
{
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 "(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphen
yl)hexa-2,5-diene-1,4-dione"
},
{
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 "(2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphen
yl)hexa-2,5-diene-1,4-dione"
},
{
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 "(2E,5E)-1-(4-methylpiperazino)-6-(3,4,5-trimethoxyphenyl)h
exa-2,5-diene-1,4-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H26N2O5/c1-21-9-11-22(12-10-21)19(24)8-7-16(23
)6-5-15-13-17(25-2)20(27-4)18(14-15)26-3/h5-8,13-14H,9-12H2,1-4H3/b6-5+,8-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JVEJWGKOGHNWBV-BSWSSELBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "374.18417193"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "374.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)C(=O)C=CC(=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 "2021.10.14"
},
value sval "CN1CCN(CC1)C(=O)/C=C/C(=O)/C=C/C2=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 { 683, 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 "374.18417193"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}