PC-Compounds ::= {
{
id {
id cid 69643413
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
36,
36,
37,
37,
38,
38,
39,
39
},
aid2 {
23,
63,
23,
34,
72,
35,
73,
40,
74,
41,
75,
34,
35,
16,
18,
46,
17,
51,
52,
26,
64,
65,
27,
66,
67,
14,
15,
18,
17,
42,
43,
16,
19,
20,
23,
44,
45,
21,
47,
22,
48,
22,
49,
50,
26,
28,
53,
54,
27,
29,
55,
56,
34,
57,
35,
58,
30,
32,
31,
33,
36,
59,
37,
60,
38,
61,
39,
62,
40,
68,
41,
69,
40,
70,
41,
71
},
order {
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 10,
top 14,
bottom 23,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 11,
top 24,
bottom 34,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 25,
bottom 35,
below 58,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 114644, 10, -4 },
{ 9818, 10, -3 },
{ 99629, 10, -4 },
{ 3135, 10, -3 },
{ 82309, 10, -4 },
{ 1403, 10, -3 },
{ 82309, 10, -4 },
{ 1403, 10, -3 },
{ 8886, 10, -3 },
{ 10843, 10, -3 },
{ 99629, 10, -4 },
{ 3135, 10, -3 },
{ 8886, 10, -3 },
{ 91967, 10, -4 },
{ 79398, 10, -4 },
{ 79398, 10, -4 },
{ 101752, 10, -4 },
{ 94696, 10, -4 },
{ 70738, 10, -4 },
{ 70738, 10, -4 },
{ 62078, 10, -4 },
{ 62078, 10, -4 },
{ 104859, 10, -4 },
{ 82309, 10, -4 },
{ 1403, 10, -3 },
{ 90969, 10, -4 },
{ 2269, 10, -3 },
{ 82309, 10, -4 },
{ 1403, 10, -3 },
{ 90969, 10, -4 },
{ 2269, 10, -3 },
{ 73649, 10, -4 },
{ 5369, 10, -4 },
{ 90969, 10, -4 },
{ 2269, 10, -3 },
{ 90969, 10, -4 },
{ 2269, 10, -3 },
{ 73649, 10, -4 },
{ 5369, 10, -4 },
{ 82309, 10, -4 },
{ 1403, 10, -3 },
{ 91761, 10, -4 },
{ 85829, 10, -4 },
{ 99826, 10, -4 },
{ 100896, 10, -4 },
{ 90786, 10, -4 },
{ 70738, 10, -4 },
{ 70738, 10, -4 },
{ 56708, 10, -4 },
{ 56708, 10, -4 },
{ 114497, 10, -4 },
{ 106504, 10, -4 },
{ 80188, 10, -4 },
{ 76203, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 96338, 10, -4 },
{ 2269, 10, -3 },
{ 96338, 10, -4 },
{ 28059, 10, -4 },
{ 68279, 10, -4 },
{ 0, 10, 0 },
{ 11657, 10, -3 },
{ 104999, 10, -4 },
{ 99629, 10, -4 },
{ 3672, 10, -3 },
{ 3135, 10, -3 },
{ 96338, 10, -4 },
{ 28059, 10, -4 },
{ 68279, 10, -4 },
{ 0, 10, 0 },
{ 99629, 10, -4 },
{ 3135, 10, -3 },
{ 7694, 10, -3 },
{ 866, 10, -3 }
},
y {
{ 47382, 10, -4 },
{ 52763, 10, -4 },
{ 136364, 10, -4 },
{ 99732, 10, -4 },
{ 76364, 10, -4 },
{ 39732, 10, -4 },
{ 136364, 10, -4 },
{ 99732, 10, -4 },
{ 8153, 10, -4 },
{ 28372, 10, -4 },
{ 116364, 10, -4 },
{ 79732, 10, -4 },
{ 24247, 10, -4 },
{ 33752, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 35815, 10, -4 },
{ 162, 10, -2 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 4532, 10, -3 },
{ 116364, 10, -4 },
{ 79732, 10, -4 },
{ 121364, 10, -4 },
{ 84732, 10, -4 },
{ 106364, 10, -4 },
{ 69732, 10, -4 },
{ 101364, 10, -4 },
{ 64732, 10, -4 },
{ 101364, 10, -4 },
{ 64732, 10, -4 },
{ 131364, 10, -4 },
{ 94732, 10, -4 },
{ 91364, 10, -4 },
{ 54732, 10, -4 },
{ 91364, 10, -4 },
{ 54732, 10, -4 },
{ 86364, 10, -4 },
{ 49732, 10, -4 },
{ 39949, 10, -4 },
{ 34626, 10, -4 },
{ 29922, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 2965, 10, -3 },
{ 22478, 10, -4 },
{ 12219, 10, -3 },
{ 115287, 10, -4 },
{ 85558, 10, -4 },
{ 78655, 10, -4 },
{ 124464, 10, -4 },
{ 78532, 10, -4 },
{ 104464, 10, -4 },
{ 67832, 10, -4 },
{ 104464, 10, -4 },
{ 67832, 10, -4 },
{ 53275, 10, -4 },
{ 119464, 10, -4 },
{ 110164, 10, -4 },
{ 82832, 10, -4 },
{ 73532, 10, -4 },
{ 88264, 10, -4 },
{ 51632, 10, -4 },
{ 88264, 10, -4 },
{ 51632, 10, -4 },
{ 142564, 10, -4 },
{ 105932, 10, -4 },
{ 73264, 10, -4 },
{ 36632, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
13,
13,
15,
15,
16,
17,
19,
20,
21,
26,
27,
28,
28,
29,
29,
30,
31,
32,
33,
36,
37,
38,
39
},
aid2 {
16,
18,
15,
18,
16,
19,
20,
10,
21,
22,
22,
11,
12,
30,
32,
31,
33,
36,
37,
38,
39,
40,
41,
40,
41
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 42, 10, 1 }
},
{
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 11
},
{
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 9
},
{
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 '00000371F07BBC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80334F74C008280203122
2008D9A1BE6C980A26F2C2919384700864D011C8D80798D9F28EA0000000000200004000000000
040000000000000000'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 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic
acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-amino-3-(4-hydroxyphenyl)propionic
acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H12N2O2.2C9H11NO3/c12-9(11(14)15)5-7-6-13-10-4
-2-1-3-8(7)10;2*10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,6,9,13H,5,12H2,(H,14,15);
2*1-4,8,11H,5,10H2,(H,12,13)/t9-;2*8-/m000/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UOVZILKIQHPCSB-LQXISAOUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.23766406"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34N4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O
.C1=CC(=CC=C1CC(C(=O)O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](
C(=O)O)N)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)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 { 246, 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 "566.23766406"
}
},
count {
heavy-atom 41,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}