PC-Compounds ::= {
{
id {
id cid 51899922
},
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
},
element {
s,
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,
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,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
15,
25,
20,
22,
21,
22,
28,
31,
27,
10,
15,
21,
15,
19,
16,
27,
47,
11,
12,
13,
18,
17,
32,
14,
33,
17,
23,
22,
24,
34,
35,
36,
37,
38,
20,
25,
39,
40,
26,
41,
42,
43,
44,
45,
46,
48,
49,
50,
51,
28,
29,
30,
52,
31,
53,
54
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 22,
bottom 24,
below 34,
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
},
conformers {
{
x {
{ 55116, 10, -4 },
{ 7082, 10, -3 },
{ 2, 10, 0 },
{ 6901, 10, -3 },
{ 112694, 10, -4 },
{ 104723, 10, -4 },
{ 3732, 10, -3 },
{ 47026, 10, -4 },
{ 889, 10, -2 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 84833, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 56808, 10, -4 },
{ 60875, 10, -4 },
{ 2866, 10, -3 },
{ 74888, 10, -4 },
{ 3732, 10, -3 },
{ 9071, 10, -3 },
{ 61808, 10, -4 },
{ 2866, 10, -3 },
{ 98845, 10, -4 },
{ 102913, 10, -4 },
{ 97913, 10, -4 },
{ 104604, 10, -4 },
{ 113739, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 90999, 10, -4 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 85695, 10, -4 },
{ 94355, 10, -4 },
{ 95726, 10, -4 },
{ 85256, 10, -4 },
{ 67974, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 91747, 10, -4 },
{ 103315, 10, -4 },
{ 119109, 10, -4 }
},
y {
{ -15464, 10, -4 },
{ 10808, 10, -4 },
{ -16397, 10, -4 },
{ 28034, 10, -4 },
{ 42384, 10, -4 },
{ 2308, 10, -3 },
{ -16397, 10, -4 },
{ -1452, 10, -4 },
{ 30124, 10, -4 },
{ -26397, 10, -4 },
{ -31397, 10, -4 },
{ -31397, 10, -4 },
{ -41397, 10, -4 },
{ -46397, 10, -4 },
{ -11397, 10, -4 },
{ 20989, 10, -4 },
{ -41397, 10, -4 },
{ -26397, 10, -4 },
{ 627, 10, -4 },
{ 9763, 10, -4 },
{ -11397, 10, -4 },
{ 19944, 10, -4 },
{ -56397, 10, -4 },
{ 12899, 10, -4 },
{ -8033, 10, -4 },
{ -1397, 10, -4 },
{ 3117, 10, -3 },
{ 40305, 10, -4 },
{ 48965, 10, -4 },
{ 56397, 10, -4 },
{ 5233, 10, -3 },
{ -28297, 10, -4 },
{ -44497, 10, -4 },
{ 21637, 10, -4 },
{ -44497, 10, -4 },
{ -21028, 10, -4 },
{ -23297, 10, -4 },
{ -31766, 10, -4 },
{ 15948, 10, -4 },
{ 11263, 10, -4 },
{ -56397, 10, -4 },
{ -62597, 10, -4 },
{ -56397, 10, -4 },
{ 9255, 10, -4 },
{ 7883, 10, -4 },
{ 16543, 10, -4 },
{ 3514, 10, -3 },
{ -8681, 10, -4 },
{ -1397, 10, -4 },
{ 4803, 10, -4 },
{ -1397, 10, -4 },
{ 49614, 10, -4 },
{ 62461, 10, -4 },
{ 5543, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
8,
8,
10,
10,
11,
12,
13,
14,
16,
19,
28,
29,
30
},
aid2 {
15,
25,
28,
31,
15,
19,
11,
12,
13,
17,
14,
17,
9,
25,
29,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 663, 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 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 1
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000000001624000003000
0000000000000001F000001E04100000000C2CE5DE06B3DD93C81448AC03ADF2FC0682F8A9652A
38098895DE6CC88E2632E4BDBF873928ECD713D8E9A79897420E08000200000200001000040000
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-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl
(2R)-2-(furan-2-carbonylamino)propanoate"
},
{
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 "(2R)-2-[[2-furanyl(oxo)methyl]amino]propanoic acid
[2-(N-acetyl-2,4-dimethylanilino)-4-thiazolyl]methyl ester"
},
{
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-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]
methyl (2R)-2-(furan-2-carbonylamino)propanoate"
},
{
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-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl
(2R)-2-(furan-2-carbonylamino)propanoate"
},
{
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-[(2,4-dimethylphenyl)-ethanoyl-amino]-1,3-thiazol-4-yl]
methyl (2R)-2-(furan-2-ylcarbonylamino)propanoate"
},
{
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 "(2R)-2-(2-furoylamino)propionic acid
[2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O5S/c1-13-7-8-18(14(2)10-13)25(16(4)26)22
-24-17(12-31-22)11-30-21(28)15(3)23-20(27)19-6-5-9-29-19/h5-10,12,15H,11H2,1-4
H3,(H,23,27)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KNFGRJWQAHKLOW-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "441.13584202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)C(C)NC(=O)C3=CC=CO3)C(=
O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)[C@@H](C)NC(=O)C3=CC=CO
3)C(=O)C)C"
},
{
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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.13584202"
}
},
count {
heavy-atom 31,
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
}
}
}