PC-Compounds ::= {
{
id {
id cid 104778
},
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
},
element {
o,
o,
o,
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,
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,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
20,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
28,
29,
29
},
aid2 {
16,
45,
16,
19,
51,
23,
52,
27,
53,
28,
54,
30,
55,
27,
10,
12,
36,
43,
44,
22,
48,
49,
13,
14,
16,
15,
31,
32,
33,
34,
35,
17,
18,
19,
37,
21,
38,
23,
22,
24,
39,
40,
23,
41,
27,
42,
25,
26,
28,
46,
29,
47,
30,
30,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 14,
bottom 13,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 20,
bottom 27,
below 42,
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
},
conformers {
{
x {
{ 1635, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 4434, 10, -3 },
{ 9699, 10, -4 },
{ 2702, 10, -3 },
{ 2702, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 4434, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3635, 10, -3 },
{ 2269, 10, -3 },
{ 2635, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 2702, 10, -3 },
{ 3135, 10, -3 },
{ 3568, 10, -3 },
{ 2269, 10, -3 },
{ 2702, 10, -3 },
{ 1836, 10, -3 },
{ 3568, 10, -3 },
{ 3568, 10, -3 },
{ 1836, 10, -3 },
{ 3568, 10, -3 },
{ 2702, 10, -3 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 30981, 10, -4 },
{ 3945, 10, -3 },
{ 4172, 10, -3 },
{ 4001, 10, -3 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 249, 10, -2 },
{ 20914, 10, -4 },
{ 3672, 10, -3 },
{ 3568, 10, -3 },
{ 5404, 10, -3 },
{ 48671, 10, -4 },
{ 1325, 10, -3 },
{ 1299, 10, -3 },
{ 4105, 10, -3 },
{ 4971, 10, -3 },
{ 4434, 10, -3 },
{ 4105, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 4434, 10, -3 },
{ 433, 10, -3 },
{ 32389, 10, -4 }
},
y {
{ 5676, 10, -3 },
{ 6542, 10, -3 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 148521, 10, -4 },
{ 9852, 10, -3 },
{ 8852, 10, -3 },
{ 148521, 10, -4 },
{ 531, 10, -2 },
{ 481, 10, -2 },
{ 128521, 10, -4 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 3944, 10, -3 },
{ 331, 10, -2 },
{ 5676, 10, -3 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 128521, 10, -4 },
{ 181, 10, -2 },
{ 133521, 10, -4 },
{ 131, 10, -2 },
{ 118521, 10, -4 },
{ 113521, 10, -4 },
{ 113521, 10, -4 },
{ 143521, 10, -4 },
{ 103521, 10, -4 },
{ 103521, 10, -4 },
{ 9852, 10, -3 },
{ 48926, 10, -4 },
{ 42023, 10, -4 },
{ 3634, 10, -3 },
{ 3407, 10, -3 },
{ 4254, 10, -3 },
{ 593, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 134347, 10, -4 },
{ 127444, 10, -4 },
{ 15, 10, -1 },
{ 127321, 10, -4 },
{ 512, 10, -2 },
{ 419, 10, -2 },
{ 6213, 10, -3 },
{ 116621, 10, -4 },
{ 116621, 10, -4 },
{ 131621, 10, -4 },
{ 122321, 10, -4 },
{ 100421, 10, -4 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 154721, 10, -4 },
{ 101621, 10, -4 },
{ 8542, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
17,
18,
19,
21,
22,
24,
24,
25,
26,
28,
29
},
aid2 {
9,
17,
18,
19,
21,
23,
23,
11,
25,
26,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 47, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B3C000000000000000000000000000000000000003060
00000000000000014000001E00180800000CACC19804320E80620200880220D208000200002020
0218A8818688880B263282911380700124D01109980798D8F18E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic
acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic
acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic
acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic
acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic
acid;(2S)-3-[3,4-bis(oxidanyl)phenyl]-2-diazanyl-2-methyl-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic
acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7
(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,1
6);1-2,4,6,11-12H,3,10H2,(H,13,14)/t10-;6-/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IVTMXOXVAHXCHI-YXLMWLKOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.16416476"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H25N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)
O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C
(=O)O)N)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 "2021.10.14"
},
value fval { 22, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.16416476"
}
},
count {
heavy-atom 30,
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
}
}
}