PC-Compounds ::= {
{
id {
id cid 68467183
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
15,
42,
15,
21,
44,
23,
45,
7,
11,
29,
12,
14,
35,
8,
15,
26,
9,
27,
28,
10,
14,
12,
17,
13,
30,
31,
18,
16,
32,
33,
34,
21,
22,
19,
36,
20,
37,
20,
38,
39,
24,
23,
40,
25,
25,
41,
43
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 15,
below 26,
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
},
conformers {
{
x {
{ 76138, 10, -4 },
{ 63246, 10, -4 },
{ 8903, 10, -3 },
{ 101456, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 3732, 10, -3 },
{ 75673, 10, -4 },
{ 52619, 10, -4 },
{ 66353, 10, -4 },
{ 85458, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92136, 10, -4 },
{ 88564, 10, -4 },
{ 98349, 10, -4 },
{ 101921, 10, -4 },
{ 105028, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5864, 10, -3 },
{ 72772, 10, -4 },
{ 78704, 10, -4 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 84424, 10, -4 },
{ 106062, 10, -4 },
{ 80279, 10, -4 },
{ 111095, 10, -4 },
{ 9317, 10, -3 },
{ 107523, 10, -4 }
},
y {
{ -11346, 10, -4 },
{ -22914, 10, -4 },
{ 221, 10, -4 },
{ 38242, 10, -4 },
{ 354, 10, -3 },
{ -33627, 10, -4 },
{ -5965, 10, -4 },
{ -8028, 10, -4 },
{ -17533, 10, -4 },
{ -2058, 10, -3 },
{ 5602, 10, -4 },
{ -3058, 10, -3 },
{ 15107, 10, -4 },
{ -2558, 10, -3 },
{ -13408, 10, -4 },
{ 17169, 10, -4 },
{ -1558, 10, -3 },
{ -3558, 10, -3 },
{ -2058, 10, -3 },
{ -3058, 10, -3 },
{ 9726, 10, -4 },
{ 26675, 10, -4 },
{ 28737, 10, -4 },
{ 11789, 10, -4 },
{ 21294, 10, -4 },
{ -1351, 10, -4 },
{ -1831, 10, -4 },
{ -7154, 10, -4 },
{ 8155, 10, -4 },
{ -595, 10, -4 },
{ 4729, 10, -4 },
{ 21304, 10, -4 },
{ 15981, 10, -4 },
{ -2558, 10, -3 },
{ -39521, 10, -4 },
{ -938, 10, -3 },
{ -4178, 10, -3 },
{ -1748, 10, -3 },
{ -3368, 10, -3 },
{ 31289, 10, -4 },
{ 7174, 10, -4 },
{ -15961, 10, -4 },
{ 22572, 10, -4 },
{ -4393, 10, -4 },
{ 39521, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
9,
9,
10,
10,
12,
16,
16,
17,
18,
19,
21,
22,
23,
24
},
aid2 {
12,
14,
5,
10,
14,
12,
17,
18,
21,
22,
19,
20,
20,
24,
23,
25,
25
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 447, 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 5
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80334F74C008280203122
2008D9A1BE6C980A26F2C291B384700864D011D8D807F8D9F28E81000100000A00000200020000
140000000000000000'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-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-y
l)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-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-y
l)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-[2-(2,5-dihydroxyphenyl)ethylamino]-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-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-y
l)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-[2-[2,5-bis(oxidanyl)phenyl]ethylamino]-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-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-y
l)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/C19H20N2O4/c22-14-5-6-18(23)12(9-14)7-8-20-17(19(
24)25)10-13-11-21-16-4-2-1-3-15(13)16/h1-6,9,11,17,20-23H,7-8,10H2,(H,24,25)/t
17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IWFPCKGCXJDSRL-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.4"
},
{
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)NCCC3=C(C=CC(=C3)O)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)NCCC3=C(C=CC(=C3)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 "2021.05.07"
},
value fval { 106, 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 "340.14230712"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}