PC-Compounds ::= {
{
id {
id cid 70575595
},
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
},
element {
o,
o,
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,
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,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
33,
33,
33
},
aid2 {
19,
52,
19,
25,
59,
25,
31,
62,
32,
63,
31,
32,
34,
68,
34,
16,
43,
44,
21,
50,
51,
29,
60,
61,
33,
66,
67,
16,
17,
18,
35,
19,
36,
37,
38,
39,
40,
41,
42,
21,
22,
45,
46,
25,
47,
23,
24,
26,
48,
27,
49,
28,
53,
28,
54,
55,
30,
31,
56,
32,
57,
58,
34,
64,
65
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 11,
top 15,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 20,
bottom 25,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 30,
bottom 31,
below 56,
parity any,
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
},
conformers {
{
x {
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 10972, 10, -3 },
{ 924, 10, -2 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 9673, 10, -3 },
{ 10972, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 11405, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 924, 10, -2 },
{ 10106, 10, -3 },
{ 924, 10, -2 },
{ 8374, 10, -3 },
{ 10106, 10, -3 },
{ 10106, 10, -3 },
{ 8374, 10, -3 },
{ 10106, 10, -3 },
{ 924, 10, -2 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 10539, 10, -3 },
{ 9136, 10, -3 },
{ 11095, 10, -3 },
{ 11942, 10, -3 },
{ 11715, 10, -3 },
{ 11159, 10, -3 },
{ 10539, 10, -3 },
{ 9919, 10, -3 },
{ 9136, 10, -3 },
{ 102099, 10, -4 },
{ 90279, 10, -4 },
{ 86294, 10, -4 },
{ 10106, 10, -3 },
{ 7837, 10, -3 },
{ 106429, 10, -4 },
{ 11509, 10, -3 },
{ 10972, 10, -3 },
{ 7404, 10, -3 },
{ 7837, 10, -3 },
{ 106429, 10, -4 },
{ 924, 10, -2 },
{ 25981, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 10972, 10, -3 },
{ 25981, 10, -4 },
{ 3672, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 4538, 10, -3 },
{ 4001, 10, -3 },
{ 866, 10, -3 }
},
y {
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 1105, 10, -2 },
{ 1105, 10, -2 },
{ 37525, 10, -4 },
{ 42525, 10, -4 },
{ 52525, 10, -4 },
{ 27525, 10, -4 },
{ 87525, 10, -4 },
{ 72525, 10, -4 },
{ 31, 10, -2 },
{ 905, 10, -2 },
{ 27525, 10, -4 },
{ 82525, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 905, 10, -2 },
{ 955, 10, -2 },
{ 805, 10, -2 },
{ 755, 10, -2 },
{ 755, 10, -2 },
{ 1055, 10, -2 },
{ 655, 10, -2 },
{ 655, 10, -2 },
{ 605, 10, -2 },
{ 37525, 10, -4 },
{ 42525, 10, -4 },
{ 42525, 10, -4 },
{ 37525, 10, -4 },
{ 87525, 10, -4 },
{ 82525, 10, -4 },
{ 119, 10, -2 },
{ 1, 10, 0 },
{ 7731, 10, -4 },
{ 1, 10, 0 },
{ 18469, 10, -4 },
{ 281, 10, -2 },
{ 343, 10, -2 },
{ 281, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 96326, 10, -4 },
{ 89423, 10, -4 },
{ 893, 10, -2 },
{ 786, 10, -2 },
{ 786, 10, -2 },
{ 936, 10, -2 },
{ 843, 10, -2 },
{ 162, 10, -2 },
{ 624, 10, -2 },
{ 624, 10, -2 },
{ 543, 10, -2 },
{ 34425, 10, -4 },
{ 47275, 10, -4 },
{ 47275, 10, -4 },
{ 1167, 10, -2 },
{ 24425, 10, -4 },
{ 24425, 10, -4 },
{ 40625, 10, -4 },
{ 39425, 10, -4 },
{ 92275, 10, -4 },
{ 92275, 10, -4 },
{ 85625, 10, -4 },
{ 76325, 10, -4 },
{ 84425, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
16,
21,
22,
22,
23,
24,
26,
27,
29
},
aid2 {
11,
12,
23,
24,
26,
27,
28,
28,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 419, 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 14
},
{
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 9
},
{
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 9
},
{
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 '00000371F07BBC000000000000000000000000000000000000003000
00000000000000010000001E00100800000D28C19804320880400200880220D208000200002000
000888818000880A203A809111806000269000088807DBC8A08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-aminoacetic acid;2-aminobutanedioic
acid;(2S)-2-amino-3-methyl-butanoic acid;(2S)-2-amino-3-phenyl-propanoic acid"
},
{
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 "2-aminoacetic acid;2-aminobutanedioic
acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-aminoacetic acid;2-aminobutanedioic
acid;(2S)-2-amino-3-methylbutanoic
acid;(2S)-2-amino-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-aminoacetic acid;2-aminobutanedioic
acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-azanylbutanedioic acid;2-azanylethanoic
acid;(2S)-2-azanyl-3-methyl-butanoic acid;(2S)-2-azanyl-3-phenyl-propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-aminoacetic acid;(2S)-2-amino-3-methyl-butyric
acid;(2S)-2-amino-3-phenyl-propionic acid;2-aminosuccinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H11NO2.C5H11NO2.C4H7NO4.C2H5NO2/c10-8(9(11)12)6
-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;3-1-2(4)5/h1-5,8H,6,10H2,(H,1
1,12);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);1,3H2,(H,4,5)/t8-;4-;;/m0
0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NPNUEKSCQJFROR-TVKLMDQASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.22749329"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34N4O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "490.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C(C(C(=O)O)N)C(=O
)O.C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)[C@@H](C(=O)O)N.C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C(C(C(=
O)O)N)C(=O)O.C(C(=O)O)N"
},
{
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 { 291, 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 "490.22749329"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}