PC-Compounds ::= {
{
id {
id cid 70617329
},
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,
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,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
11,
48,
18,
50,
21,
53,
28,
29,
32,
61,
33,
62,
32,
33,
10,
16,
40,
11,
12,
34,
14,
35,
13,
36,
37,
15,
38,
39,
15,
19,
18,
17,
20,
41,
23,
42,
43,
21,
22,
44,
45,
46,
47,
22,
49,
24,
25,
26,
51,
27,
52,
28,
54,
28,
55,
56,
57,
58,
31,
32,
59,
33,
60
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 14,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 17,
bottom 20,
below 41,
parity any,
type tetrahedral
},
planar {
left 30,
ltop 32,
lbottom 59,
right 31,
rtop 60,
rbottom 33,
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 {
{ 83312, 10, -4 },
{ 100796, 10, -4 },
{ 118613, 10, -4 },
{ 1403, 10, -3 },
{ 83648, 10, -4 },
{ 40346, 10, -4 },
{ 74988, 10, -4 },
{ 49007, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 100911, 10, -4 },
{ 100911, 10, -4 },
{ 57331, 10, -4 },
{ 109972, 10, -4 },
{ 109972, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 66327, 10, -4 },
{ 57667, 10, -4 },
{ 74988, 10, -4 },
{ 49007, 10, -4 },
{ 74651, 10, -4 },
{ 88681, 10, -4 },
{ 72531, 10, -4 },
{ 68546, 10, -4 },
{ 87297, 10, -4 },
{ 79326, 10, -4 },
{ 65991, 10, -4 },
{ 627, 10, -2 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 10084, 10, -3 },
{ 63531, 10, -4 },
{ 57331, 10, -4 },
{ 51131, 10, -4 },
{ 88681, 10, -4 },
{ 115329, 10, -4 },
{ 106129, 10, -4 },
{ 3135, 10, -3 },
{ 4538, 10, -3 },
{ 123994, 10, -4 },
{ 1732, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 66327, 10, -4 },
{ 57667, 10, -4 },
{ 89017, 10, -4 },
{ 34977, 10, -4 }
},
y {
{ 31, 10, -2 },
{ 43446, 10, -4 },
{ 33342, 10, -4 },
{ 331, 10, -2 },
{ 7673, 10, -3 },
{ 8173, 10, -3 },
{ 9173, 10, -3 },
{ 6673, 10, -3 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 33447, 10, -4 },
{ 12753, 10, -4 },
{ 281, 10, -2 },
{ 28308, 10, -4 },
{ 17892, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 7673, 10, -3 },
{ 8173, 10, -3 },
{ 8173, 10, -3 },
{ 7673, 10, -3 },
{ 119, 10, -2 },
{ 1, 10, 0 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
{ 212, 10, -2 },
{ 8351, 10, -4 },
{ 8351, 10, -4 },
{ 6554, 10, -4 },
{ 281, 10, -2 },
{ 343, 10, -2 },
{ 281, 10, -2 },
{ 0, 10, 0 },
{ 14771, 10, -4 },
{ 46608, 10, -4 },
{ 69, 10, -2 },
{ 312, 10, -2 },
{ 30262, 10, -4 },
{ 15, 10, -1 },
{ 393, 10, -2 },
{ 33469, 10, -4 },
{ 25, 10, -1 },
{ 22731, 10, -4 },
{ 7053, 10, -3 },
{ 8793, 10, -3 },
{ 7983, 10, -3 },
{ 7863, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
14,
15,
16,
18,
19,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
9,
1,
15,
19,
18,
20,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
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 { 532, 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 9
},
{
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 6
},
{
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 '00000371E07A3C000000000000000000000000000000000000003060
C0000000000000C14000001E00100800000C3CE19806320E82C00600880220D208000208002020
000888800E88C80F362286B11B84702124D01199B987D0F0B70EA0000100001840005000028000
30A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "fumaric
acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol"
},
{
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-butenedioic
acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphth
alene-1,2,5-triol"
},
{
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-enedioic
acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-te
trahydronaphthalene-1,2,5-triol"
},
{
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-enedioic
acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphth
alene-1,2,5-triol"
},
{
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-enedioic
acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphth
alene-1,2,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "fumaric
acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H25NO4.C4H4O4/c1-12(11-13-3-5-14(25-2)6-4-13)2
1-17-9-7-16-15(19(17)23)8-10-18(22)20(16)24;5-3(6)1-2-4(7)8/h3-6,8,10,12,17,19
,21-24H,7,9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,17-,19-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MHCWQZOOJNJPJF-SPMRKCNWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.18931688"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H29NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.5"
},
{
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)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C
(=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)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=
C/C(=O)O)\C(=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 { 157, 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 "459.18931688"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}