PC-Compounds ::= {
{
id {
id cid 56652258
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38
},
aid2 {
24,
25,
31,
34,
32,
35,
33,
36,
39,
74,
40,
75,
39,
40,
76,
77,
78,
79,
15,
16,
24,
19,
20,
21,
22,
23,
25,
17,
41,
42,
18,
43,
44,
18,
45,
46,
47,
48,
22,
49,
50,
23,
51,
52,
24,
53,
54,
55,
56,
57,
58,
26,
27,
59,
28,
60,
29,
30,
32,
61,
31,
62,
33,
33,
63,
64,
65,
66,
67,
68,
69,
70,
71,
38,
39,
72,
40,
73
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 26,
ltop 25,
lbottom 59,
right 27,
rtop 60,
rbottom 28,
parity opposite,
type planar
},
planar {
left 37,
ltop 39,
lbottom 72,
right 38,
rtop 40,
rbottom 73,
parity same,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 126002, 10, -4 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 7404, 10, -3 },
{ 9136, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 112088, 10, -4 },
{ 112088, 10, -4 },
{ 143322, 10, -4 },
{ 126002, 10, -4 },
{ 108681, 10, -4 },
{ 152457, 10, -4 },
{ 144367, 10, -4 },
{ 159149, 10, -4 },
{ 154149, 10, -4 },
{ 117341, 10, -4 },
{ 126002, 10, -4 },
{ 134662, 10, -4 },
{ 108681, 10, -4 },
{ 117341, 10, -4 },
{ 134662, 10, -4 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 117341, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 149357, 10, -4 },
{ 157473, 10, -4 },
{ 143719, 10, -4 },
{ 138167, 10, -4 },
{ 163297, 10, -4 },
{ 164165, 10, -4 },
{ 159813, 10, -4 },
{ 152233, 10, -4 },
{ 121327, 10, -4 },
{ 113356, 10, -4 },
{ 128122, 10, -4 },
{ 132107, 10, -4 },
{ 136782, 10, -4 },
{ 140768, 10, -4 },
{ 10656, 10, -3 },
{ 102575, 10, -4 },
{ 113356, 10, -4 },
{ 121327, 10, -4 },
{ 10539, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 10539, 10, -3 },
{ 120441, 10, -4 },
{ 122711, 10, -4 },
{ 114241, 10, -4 },
{ 6848, 10, -3 },
{ 6001, 10, -3 },
{ 6228, 10, -3 },
{ 796, 10, -2 },
{ 77331, 10, -4 },
{ 858, 10, -2 },
{ 2269, 10, -3 },
{ 3672, 10, -3 },
{ 0, 10, 0 },
{ 4001, 10, -3 },
{ 117457, 10, -4 },
{ 106718, 10, -4 },
{ 117457, 10, -4 },
{ 106718, 10, -4 }
},
y {
{ 100369, 10, -4 },
{ 70369, 10, -4 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 10369, 10, -4 },
{ 94145, 10, -4 },
{ 74145, 10, -4 },
{ 79145, 10, -4 },
{ 74145, 10, -4 },
{ 16329, 10, -3 },
{ 13829, 10, -3 },
{ 100369, 10, -4 },
{ 80369, 10, -4 },
{ 70369, 10, -4 },
{ 96302, 10, -4 },
{ 110315, 10, -4 },
{ 103733, 10, -4 },
{ 112394, 10, -4 },
{ 85369, 10, -4 },
{ 70369, 10, -4 },
{ 85369, 10, -4 },
{ 80369, 10, -4 },
{ 65369, 10, -4 },
{ 95369, 10, -4 },
{ 65369, 10, -4 },
{ 55369, 10, -4 },
{ 50369, 10, -4 },
{ 40369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5369, 10, -4 },
{ 94145, 10, -4 },
{ 89145, 10, -4 },
{ 89145, 10, -4 },
{ 79145, 10, -4 },
{ 90933, 10, -4 },
{ 92658, 10, -4 },
{ 116481, 10, -4 },
{ 110315, 10, -4 },
{ 99126, 10, -4 },
{ 107378, 10, -4 },
{ 114915, 10, -4 },
{ 11829, 10, -3 },
{ 90119, 10, -4 },
{ 90119, 10, -4 },
{ 64543, 10, -4 },
{ 71446, 10, -4 },
{ 79543, 10, -4 },
{ 86446, 10, -4 },
{ 86195, 10, -4 },
{ 79293, 10, -4 },
{ 6062, 10, -3 },
{ 6062, 10, -3 },
{ 52269, 10, -4 },
{ 53469, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 30739, 10, -4 },
{ 30739, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 100345, 10, -4 },
{ 92245, 10, -4 },
{ 91045, 10, -4 },
{ 67945, 10, -4 },
{ 16639, 10, -3 },
{ 16639, 10, -3 },
{ 14139, 10, -3 },
{ 14139, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
29,
30,
31,
32
},
aid2 {
29,
30,
32,
31,
33,
33
}
}
}
}
}
},
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 { 705, 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 12
},
{
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 4
},
{
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 9
},
{
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 '00000371F07B3C000000000000000000000000000001600000003C40
00000000000000010000001E00000800000C04C19806320E83000600880221D218008208002020
000888008E88C80D672284B13A94302225C6158AB98780E01C0E20000108000040004000021000
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 "maleic
acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimeth
oxyphenyl)prop-2-en-1-one;dihydrate"
},
{
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 "(Z)-2-butenedioic
acid;(E)-1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimeth
oxyphenyl)-2-propen-1-one;dihydrate"
},
{
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 "(Z)-but-2-enedioic
acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-t
rimethoxyphenyl)prop-2-en-1-one;dihydrate"
},
{
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 "(Z)-but-2-enedioic
acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimetho
xyphenyl)prop-2-en-1-one;dihydrate"
},
{
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 "(Z)-but-2-enedioic
acid;(E)-1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4
,5-trimethoxyphenyl)prop-2-en-1-one;dihydrate"
},
{
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)-1-[4-(2-keto-2-pyrrolidino-ethyl)piperazino]-3-(3,4,5-
trimethoxyphenyl)prop-2-en-1-one;maleic acid;dihydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H31N3O5.C4H4O4.2H2O/c1-28-18-14-17(15-19(29-2)
22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;5-3(6)1-2-4(7
)8;;/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8);2*1H2/b7-6+;2-1-;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKOGCLDIZDVSKT-FKZUGLFKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.25845907"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H39N3O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=CC
(=O)O)C(=O)O.O.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=
C\C(=O)O)\C(=O)O.O.O"
},
{
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 { 148, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.25845907"
}
},
count {
heavy-atom 40,
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 4,
tautomers -1
}
}
}