PC-Compounds ::= {
{
id {
id cid 23724921
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
26,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
9,
11,
15,
20,
25,
27,
61,
27,
15,
19,
25,
28,
52,
9,
10,
14,
33,
12,
34,
11,
15,
35,
13,
36,
13,
37,
38,
39,
40,
16,
41,
42,
17,
18,
21,
22,
23,
43,
20,
25,
44,
26,
45,
46,
24,
47,
24,
48,
49,
27,
50,
51,
29,
53,
54,
30,
55,
56,
31,
57,
58,
32,
59,
60,
62,
63,
64
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
double,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 36,
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,
62,
63,
64
},
conformers {
{
x {
{ 79719, 10, -4 },
{ 71391, 10, -4 },
{ 3819, 10, -3 },
{ 21162, 10, -4 },
{ 38417, 10, -4 },
{ 56727, 10, -4 },
{ 46588, 10, -4 },
{ 67349, 10, -4 },
{ 87085, 10, -4 },
{ 7077, 10, -3 },
{ 84497, 10, -4 },
{ 101074, 10, -4 },
{ 98486, 10, -4 },
{ 58286, 10, -4 },
{ 66543, 10, -4 },
{ 57415, 10, -4 },
{ 48352, 10, -4 },
{ 65606, 10, -4 },
{ 55508, 10, -4 },
{ 64571, 10, -4 },
{ 4016, 10, -3 },
{ 4748, 10, -3 },
{ 64735, 10, -4 },
{ 55672, 10, -4 },
{ 46762, 10, -4 },
{ 31097, 10, -4 },
{ 30225, 10, -4 },
{ 37841, 10, -4 },
{ 37667, 10, -4 },
{ 28921, 10, -4 },
{ 28746, 10, -4 },
{ 2, 10, 0 },
{ 6776, 10, -3 },
{ 89285, 10, -4 },
{ 76692, 10, -4 },
{ 82297, 10, -4 },
{ 107014, 10, -4 },
{ 103023, 10, -4 },
{ 96537, 10, -4 },
{ 104426, 10, -4 },
{ 5211, 10, -3 },
{ 56682, 10, -4 },
{ 71225, 10, -4 },
{ 65754, 10, -4 },
{ 36604, 10, -4 },
{ 44544, 10, -4 },
{ 41861, 10, -4 },
{ 69813, 10, -4 },
{ 55131, 10, -4 },
{ 24921, 10, -4 },
{ 29492, 10, -4 },
{ 51902, 10, -4 },
{ 35823, 10, -4 },
{ 31718, 10, -4 },
{ 39685, 10, -4 },
{ 43791, 10, -4 },
{ 26902, 10, -4 },
{ 22797, 10, -4 },
{ 30765, 10, -4 },
{ 3487, 10, -3 },
{ 20622, 10, -4 },
{ 16994, 10, -4 },
{ 14577, 10, -4 },
{ 23006, 10, -4 }
},
y {
{ 37215, 10, -4 },
{ -6, 10, -1 },
{ -8785, 10, -4 },
{ 52299, 10, -4 },
{ 53808, 10, -4 },
{ 838, 10, -4 },
{ -23934, 10, -4 },
{ 21206, 10, -4 },
{ 27389, 10, -4 },
{ 11809, 10, -4 },
{ 17729, 10, -4 },
{ 223, 10, -2 },
{ 12641, 10, -4 },
{ 25432, 10, -4 },
{ 2746, 10, -4 },
{ 35394, 10, -4 },
{ 3962, 10, -3 },
{ 4113, 10, -3 },
{ -9088, 10, -4 },
{ -13314, 10, -4 },
{ 33885, 10, -4 },
{ 49582, 10, -4 },
{ 51092, 10, -4 },
{ 55318, 10, -4 },
{ -13936, 10, -4 },
{ 38111, 10, -4 },
{ 48073, 10, -4 },
{ -28782, 10, -4 },
{ -38781, 10, -4 },
{ -43629, 10, -4 },
{ -53627, 10, -4 },
{ -58475, 10, -4 },
{ 27392, 10, -4 },
{ 35599, 10, -4 },
{ 5712, 10, -4 },
{ 9519, 10, -4 },
{ 20523, 10, -4 },
{ 28186, 10, -4 },
{ 6756, 10, -4 },
{ 10863, 10, -4 },
{ 25973, 10, -4 },
{ 19444, 10, -4 },
{ 3851, 10, -3 },
{ -194, 10, -2 },
{ 28806, 10, -4 },
{ 295, 10, -2 },
{ 52202, 10, -4 },
{ 54648, 10, -4 },
{ 61494, 10, -4 },
{ 38651, 10, -4 },
{ 32122, 10, -4 },
{ -27127, 10, -4 },
{ -2292, 10, -3 },
{ -29752, 10, -4 },
{ -44643, 10, -4 },
{ -37811, 10, -4 },
{ -37766, 10, -4 },
{ -44599, 10, -4 },
{ -59489, 10, -4 },
{ -52657, 10, -4 },
{ 58475, 10, -4 },
{ -53053, 10, -4 },
{ -61481, 10, -4 },
{ -63898, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
9,
10,
11,
16,
16,
17,
18,
19,
22,
23
},
aid2 {
15,
20,
15,
19,
14,
34,
35,
36,
17,
18,
22,
23,
20,
24,
24
}
}
}
}
}
},
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 { 644, 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 "2021.10.14"
},
value ival 6
},
{
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 2
},
{
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 11
},
{
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 '00000371F07B38000000000000000000000000000001624480003060
0000000000000001C000001E00100800000D1CE19E06328C92C81640A8032DF2DC048288202F62
20088881BD24C80E603E8C91309F6868A7B600988887FAC8F08E80000000001000000000020000
300000000000000000'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 "3-[2-[[(1R,2R,3S,4R)-3-[4-(pentylcarbamoyl)oxazol-2-yl]-7-
oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]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 "3-[2-[[(1R,2R,3S,4R)-3-[4-[oxo-(pentylamino)methyl]-2-oxaz
olyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic 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 "3-[2-[[(1R,2R,3S,4R)-3-[4-(pen
tylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]pr
opanoic 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 "3-[2-[[(1R,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-y
l]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic 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 "3-[2-[[(1R,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-y
l]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]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 "3-[2-[[(1R,2R,3S,4R)-3-[4-(amylcarbamoyl)oxazol-2-yl]-7-ox
abicyclo[2.2.1]heptan-2-yl]methyl]phenyl]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/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19
)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,2
0-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20+,21+,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BBPRUNPUJIUXSE-NQAVQENRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.23112213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H32N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@H]([C@@H]2CC4=CC=C
C=C4CCC(=O)O)O3"
},
{
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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.23112213"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}