PC-Compounds ::= {
{
id {
id cid 45479745
},
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
},
element {
o,
o,
o,
o,
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
29,
30,
30,
30,
31,
31,
31,
32,
32
},
aid2 {
15,
49,
28,
30,
27,
54,
29,
33,
34,
33,
34,
61,
62,
12,
14,
40,
23,
29,
53,
13,
16,
35,
17,
36,
37,
15,
38,
39,
18,
41,
42,
43,
44,
19,
20,
21,
22,
24,
45,
25,
46,
23,
47,
26,
48,
27,
28,
50,
28,
51,
27,
52,
55,
56,
57,
58,
32,
33,
59,
34,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 13,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 18,
below 41,
parity any,
type tetrahedral
},
planar {
left 31,
ltop 33,
lbottom 59,
right 32,
rtop 60,
rbottom 34,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 134662, 10, -4 },
{ 9136, 10, -3 },
{ 126002, 10, -4 },
{ 100021, 10, -4 },
{ 113011, 10, -4 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 117341, 10, -4 },
{ 108681, 10, -4 },
{ 126002, 10, -4 },
{ 100021, 10, -4 },
{ 43301, 10, -4 },
{ 63437, 10, -4 },
{ 59451, 10, -4 },
{ 33905, 10, -4 },
{ 3789, 10, -3 },
{ 5404, 10, -3 },
{ 4538, 10, -3 },
{ 3691, 10, -3 },
{ 34641, 10, -4 },
{ 4311, 10, -3 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 3672, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 3672, 10, -3 },
{ 62891, 10, -4 },
{ 7136, 10, -3 },
{ 69091, 10, -4 },
{ 117341, 10, -4 },
{ 108681, 10, -4 },
{ 11838, 10, -3 },
{ 107642, 10, -4 }
},
y {
{ 85369, 10, -4 },
{ 10369, 10, -4 },
{ 100369, 10, -4 },
{ 125369, 10, -4 },
{ 72685, 10, -4 },
{ 77685, 10, -4 },
{ 87685, 10, -4 },
{ 62685, 10, -4 },
{ 37685, 10, -4 },
{ 65369, 10, -4 },
{ 110369, 10, -4 },
{ 55369, 10, -4 },
{ 50369, 10, -4 },
{ 70369, 10, -4 },
{ 80369, 10, -4 },
{ 50369, 10, -4 },
{ 40369, 10, -4 },
{ 85369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 95369, 10, -4 },
{ 80369, 10, -4 },
{ 100369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 85369, 10, -4 },
{ 95369, 10, -4 },
{ 20369, 10, -4 },
{ 115369, 10, -4 },
{ 5369, 10, -4 },
{ 72685, 10, -4 },
{ 77685, 10, -4 },
{ 77685, 10, -4 },
{ 72685, 10, -4 },
{ 58469, 10, -4 },
{ 49293, 10, -4 },
{ 56195, 10, -4 },
{ 71446, 10, -4 },
{ 64543, 10, -4 },
{ 68469, 10, -4 },
{ 77269, 10, -4 },
{ 55739, 10, -4 },
{ 47269, 10, -4 },
{ 45, 10, -1 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 98469, 10, -4 },
{ 74169, 10, -4 },
{ 82269, 10, -4 },
{ 22269, 10, -4 },
{ 22269, 10, -4 },
{ 82269, 10, -4 },
{ 113469, 10, -4 },
{ 97269, 10, -4 },
{ 112269, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 66485, 10, -4 },
{ 83885, 10, -4 },
{ 40785, 10, -4 },
{ 40785, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
16,
1,
19,
20,
21,
22,
24,
25,
23,
26,
27,
28,
28,
27
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 496, 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 10
},
{
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 5
},
{
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 8
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
00000000000000014000001E00100800000C3CE1980632CE82C00600880224D2D8008208002122
000888800F6CC80E3622D6B19B84702864D411D8F987B0E0A40E20000040000010004000008000
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioate;N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-met
hoxyphenyl)-1-methyl-ethyl]amino]ethyl]phenyl]formamide;hydrate"
},
{
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 "(E)-2-butenedioate;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-metho
xyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioate;N-[2-hydroxy-5-[1-hydrox
y-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioate;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-meth
oxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioate;N-[5-[2-[1-(4-methoxyphenyl)propan-2-y
lamino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methyl
-ethyl]amino]ethyl]phenyl]formamide;fumarate;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H24N2O4.C4H4O4.H2O/c1-13(9-14-3-6-16(25-2)7-4-
14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;/h3-8,10,12-13,1
9-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);1H2/p-2/b;2-1+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AXAGNMKWGBWLMO-JITBQSAISA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.17948047"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H28N2O9-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)[O
-])C(=O)[O-].O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)[
O-])\C(=O)[O-].O"
},
{
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 { 172, 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 "476.17948047"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}