PC-Compounds ::= {
{
id {
id cid 69296549
},
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
},
element {
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,
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,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
22,
54,
22,
28,
55,
31,
56,
28,
33,
61,
33,
15,
17,
38,
16,
43,
44,
24,
50,
51,
32,
59,
60,
13,
14,
17,
16,
34,
35,
15,
18,
19,
22,
36,
37,
20,
39,
21,
40,
21,
41,
42,
24,
25,
45,
46,
28,
47,
26,
27,
29,
48,
30,
49,
31,
52,
31,
53,
33,
57,
58
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 13,
bottom 22,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 23,
bottom 28,
below 47,
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
},
conformers {
{
x {
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 111197, 10, -4 },
{ 93877, 10, -4 },
{ 93877, 10, -4 },
{ 85216, 10, -4 },
{ 93877, 10, -4 },
{ 32152, 10, -4 },
{ 51722, 10, -4 },
{ 111197, 10, -4 },
{ 111197, 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 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 4815, 10, -3 },
{ 93877, 10, -4 },
{ 102537, 10, -4 },
{ 93877, 10, -4 },
{ 102537, 10, -4 },
{ 85216, 10, -4 },
{ 102537, 10, -4 },
{ 102537, 10, -4 },
{ 85216, 10, -4 },
{ 93877, 10, -4 },
{ 102537, 10, -4 },
{ 93877, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 43118, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 57789, 10, -4 },
{ 49796, 10, -4 },
{ 91756, 10, -4 },
{ 87771, 10, -4 },
{ 107906, 10, -4 },
{ 107906, 10, -4 },
{ 79847, 10, -4 },
{ 116567, 10, -4 },
{ 111197, 10, -4 },
{ 107906, 10, -4 },
{ 79847, 10, -4 },
{ 59862, 10, -4 },
{ 111197, 10, -4 },
{ 88507, 10, -4 },
{ 106522, 10, -4 },
{ 98552, 10, -4 },
{ 116567, 10, -4 },
{ 111197, 10, -4 },
{ 79847, 10, -4 }
},
y {
{ 75262, 10, -4 },
{ 80643, 10, -4 },
{ 631, 10, -2 },
{ 31, 10, -2 },
{ 631, 10, -2 },
{ 104286, 10, -4 },
{ 89286, 10, -4 },
{ 36033, 10, -4 },
{ 56252, 10, -4 },
{ 431, 10, -2 },
{ 99286, 10, -4 },
{ 52127, 10, -4 },
{ 61632, 10, -4 },
{ 4908, 10, -3 },
{ 3908, 10, -3 },
{ 63695, 10, -4 },
{ 4408, 10, -3 },
{ 5408, 10, -3 },
{ 3408, 10, -3 },
{ 4908, 10, -3 },
{ 3908, 10, -3 },
{ 732, 10, -2 },
{ 431, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 104286, 10, -4 },
{ 99286, 10, -4 },
{ 67829, 10, -4 },
{ 62506, 10, -4 },
{ 57801, 10, -4 },
{ 4408, 10, -3 },
{ 30139, 10, -4 },
{ 6028, 10, -3 },
{ 2788, 10, -3 },
{ 5218, 10, -3 },
{ 3598, 10, -3 },
{ 5753, 10, -3 },
{ 50358, 10, -4 },
{ 48926, 10, -4 },
{ 42023, 10, -4 },
{ 512, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 369, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 81155, 10, -4 },
{ 693, 10, -2 },
{ 0, 10, 0 },
{ 109035, 10, -4 },
{ 109035, 10, -4 },
{ 102386, 10, -4 },
{ 93086, 10, -4 },
{ 101186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
12,
14,
14,
15,
16,
18,
19,
20,
24,
25,
25,
26,
27,
29,
30
},
aid2 {
15,
17,
14,
17,
15,
18,
19,
9,
20,
21,
21,
10,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 463, 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 10
},
{
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 8
},
{
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 7
},
{
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 '00000371E07BB8000000000000000000000000000001600000003060
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 "2-aminoacetic
acid;(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 "2-aminoacetic
acid;(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 "2-aminoacetic
acid;(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 "2-aminoacetic
acid;(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 "2-azanylethanoic
acid;(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 "2-aminoacetic
acid;(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.C9H11NO3.C2H5NO2/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;3-1-2(4)5/h1-4,6,9,13H,5,
12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1,3H2,(H,4,5)/t9-;8-;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAGFYDZUPQEFIL-BFLLFUATSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.19579924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.5"
},
{
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
.C(C(=O)O)N"
},
{
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.C(C(=O)O)N"
},
{
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 { 226, 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 "460.19579924"
}
},
count {
heavy-atom 33,
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 3,
tautomers -1
}
}
}