PC-Compounds ::= {
{
id {
id cid 70350166
},
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
},
element {
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27
},
aid2 {
21,
49,
21,
25,
50,
28,
51,
25,
12,
14,
33,
13,
41,
42,
20,
45,
46,
10,
11,
14,
13,
29,
30,
12,
15,
16,
21,
31,
32,
18,
34,
19,
35,
20,
22,
36,
37,
19,
38,
39,
25,
40,
23,
24,
26,
43,
27,
44,
28,
47,
28,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 21,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 17,
bottom 25,
below 40,
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
},
conformers {
{
x {
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 42921, 10, -4 },
{ 25601, 10, -4 },
{ 25601, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 42921, 10, -4 },
{ 32152, 10, -4 },
{ 35259, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 45044, 10, -4 },
{ 37988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 25601, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 34261, 10, -4 },
{ 4815, 10, -3 },
{ 25601, 10, -4 },
{ 1694, 10, -3 },
{ 34261, 10, -4 },
{ 34261, 10, -4 },
{ 1694, 10, -3 },
{ 34261, 10, -4 },
{ 25601, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2348, 10, -3 },
{ 19495, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3963, 10, -3 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 11571, 10, -4 },
{ 3963, 10, -3 },
{ 4829, 10, -3 },
{ 42921, 10, -4 },
{ 11571, 10, -4 },
{ 3963, 10, -3 },
{ 59862, 10, -4 },
{ 42921, 10, -4 },
{ 20231, 10, -4 }
},
y {
{ 47382, 10, -4 },
{ 52763, 10, -4 },
{ 136359, 10, -4 },
{ 76359, 10, -4 },
{ 136359, 10, -4 },
{ 8153, 10, -4 },
{ 28372, 10, -4 },
{ 116359, 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 },
{ 116359, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 121359, 10, -4 },
{ 4532, 10, -3 },
{ 106359, 10, -4 },
{ 101359, 10, -4 },
{ 101359, 10, -4 },
{ 131359, 10, -4 },
{ 91359, 10, -4 },
{ 91359, 10, -4 },
{ 86359, 10, -4 },
{ 39949, 10, -4 },
{ 34626, 10, -4 },
{ 29922, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 122185, 10, -4 },
{ 115282, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 124459, 10, -4 },
{ 2965, 10, -3 },
{ 22478, 10, -4 },
{ 104459, 10, -4 },
{ 104459, 10, -4 },
{ 119459, 10, -4 },
{ 110159, 10, -4 },
{ 88259, 10, -4 },
{ 88259, 10, -4 },
{ 53275, 10, -4 },
{ 142559, 10, -4 },
{ 73259, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
11,
11,
12,
13,
15,
16,
18,
20,
22,
22,
23,
24,
26,
27
},
aid2 {
12,
14,
11,
14,
12,
15,
16,
7,
18,
19,
19,
8,
23,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 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 7
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80334F74C008280203122
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;(2R)-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;(2R)-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;(2R)-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;(2R)-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;(2R)-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;(2R)-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.C9H11NO3/c12-9(11(14)15)5-7-6-13-10-4-
2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,6,9,13H,5,12H2,(H,14,15);1-4
,8,11H,5,10H2,(H,12,13)/t9-;8-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XZCDLPDABRHPCN-PTABJZQOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.16377084"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.4"
},
{
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"
},
{
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"
},
{
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 { 163, 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 "385.16377084"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}