PC-Compounds ::= {
{
id {
id cid 70617374
},
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
},
element {
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29
},
aid2 {
10,
46,
17,
48,
20,
51,
30,
57,
31,
58,
30,
31,
9,
15,
38,
10,
11,
32,
13,
33,
12,
34,
35,
14,
36,
37,
14,
18,
17,
16,
19,
39,
22,
40,
41,
20,
21,
42,
43,
44,
45,
21,
47,
23,
24,
25,
49,
26,
50,
27,
52,
27,
53,
54,
29,
30,
55,
31,
56
},
order {
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 11,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 13,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 16,
bottom 19,
below 39,
parity any,
type tetrahedral
},
planar {
left 28,
ltop 30,
lbottom 55,
right 29,
rtop 56,
rbottom 31,
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
},
conformers {
{
x {
{ 65991, 10, -4 },
{ 83475, 10, -4 },
{ 101292, 10, -4 },
{ 31686, 10, -4 },
{ 74988, 10, -4 },
{ 40346, 10, -4 },
{ 66327, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 83591, 10, -4 },
{ 83591, 10, -4 },
{ 4001, 10, -3 },
{ 92652, 10, -4 },
{ 92652, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 49007, 10, -4 },
{ 57667, 10, -4 },
{ 40346, 10, -4 },
{ 66327, 10, -4 },
{ 51962, 10, -4 },
{ 60622, 10, -4 },
{ 5521, 10, -3 },
{ 51225, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 83519, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 7136, 10, -3 },
{ 98009, 10, -4 },
{ 88808, 10, -4 },
{ 1403, 10, -3 },
{ 28059, 10, -4 },
{ 106674, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 49007, 10, -4 },
{ 57667, 10, -4 },
{ 26317, 10, -4 },
{ 80357, 10, -4 }
},
y {
{ 31, 10, -2 },
{ 43446, 10, -4 },
{ 33342, 10, -4 },
{ 81738, 10, -4 },
{ 76738, 10, -4 },
{ 66738, 10, -4 },
{ 91738, 10, -4 },
{ 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 },
{ 81738, 10, -4 },
{ 76738, 10, -4 },
{ 76738, 10, -4 },
{ 81738, 10, -4 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
{ 119, 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 },
{ 312, 10, -2 },
{ 87938, 10, -4 },
{ 70538, 10, -4 },
{ 78638, 10, -4 },
{ 79838, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
13,
14,
15,
17,
18,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
8,
1,
14,
18,
17,
19,
20,
21,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 491, 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 8
},
{
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 6
},
{
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 6
},
{
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 '00000371E07A38000000000000000000000000000000000000003060
C0000000000000C14000001E00100800000C3CE19806320E82C00200880220D208000200002020
000888800E88C80B362282911384700124D011999987D0F0B70EA0000100001840005000028000
30A000000000000000'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 "fumaric
acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol"
},
{
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 "(E)-2-butenedioic
acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5
-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronap
hthalene-1,2,5-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5
-triol"
},
{
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 "(E)-but-2-enedioic
acid;(5S,6S)-6-(1-phenylpropan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5
-triol"
},
{
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 "fumaric
acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H23NO3.C4H4O4/c1-12(11-13-5-3-2-4-6-13)20-16-9
-7-15-14(18(16)22)8-10-17(21)19(15)23;5-3(6)1-2-4(7)8/h2-6,8,10,12,16,18,20-23
H,7,9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,16-,18-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LOUBZIGCOXTKBO-ONCQOJIKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.17875220"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC1=CC=CC=C1)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=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 "CC(CC1=CC=CC=C1)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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 147, 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 "429.17875220"
}
},
count {
heavy-atom 31,
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
}
}
}