PC-Compounds ::= {
{
id {
id cid 11281011
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
20,
20,
23,
23,
24,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
25,
14,
19,
14,
22,
21,
53,
19,
21,
22,
10,
19,
35,
10,
12,
13,
28,
29,
30,
14,
15,
16,
31,
21,
32,
33,
17,
18,
34,
36,
37,
38,
39,
40,
41,
23,
42,
24,
43,
22,
26,
27,
44,
25,
45,
25,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 11,
bottom 3,
below 34,
parity counterclockwise,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 85991, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 79791, 10, -4 },
{ 85991, 10, -4 },
{ 92191, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 80431, 10, -4 },
{ 71962, 10, -4 },
{ 74231, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -525, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ -63, 10, -2 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ 237, 10, -2 },
{ -2751, 10, -4 },
{ -2751, 10, -4 },
{ 163, 10, -2 },
{ 56, 10, -2 },
{ 17131, 10, -4 },
{ 256, 10, -2 },
{ 27869, 10, -4 },
{ 75, 10, -2 },
{ 13, 10, -2 },
{ 75, 10, -2 },
{ -244, 10, -2 },
{ -244, 10, -2 },
{ 537, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 556, 10, -2 },
{ 47131, 10, -4 },
{ -106, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
13,
13,
14,
17,
18,
23,
24
},
aid2 {
10,
17,
18,
2,
23,
24,
25,
25
}
}
}
}
}
},
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 { 502, 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 '00000371E07A38000400000000000000000000000000000000003000
00000000000000010000001E02100800000D02F19827320882C00600880220D218000200002005
00088881080289182032819311AE60002496000C8807BCC8E08E84000000000000000800000000
000000000000000000'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 "(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropa
noyloxy)propoxy]carbonylamino]butanoic 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 "(3R)-3-(4-chlorophenyl)-4-[[[(1S)-2-methyl-1-(2-methyl-1-o
xopropoxy)propoxy]-oxomethyl]amino]butanoic 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 "(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-
(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic 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 "(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropa
noyloxy)propoxy]carbonylamino]butanoic 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 "(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropa
noyloxy)propoxy]carbonylamino]butanoic 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 "(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-isobutyryloxy-2-methyl-
propoxy]carbonylamino]butyric 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/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)2
1-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25
)(H,22,23)/t14-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JXTAALBWJQJLGN-KSSFIOAISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.1448652"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26ClNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(OC(=O)C(C)C)OC(=O)NCC(CC(=O)O)C1=CC=C(C=C1)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)[C@@H](OC(=O)C(C)C)OC(=O)NC[C@H](CC(=O)O)C1=CC=C(C=C1
)Cl"
},
{
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 "399.1448652"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}