PC-Compounds ::= {
{
id {
id cid 119031
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
23,
23,
23
},
aid2 {
18,
47,
14,
19,
22,
8,
52,
10,
14,
29,
19,
23,
46,
22,
51,
10,
15,
16,
17,
19,
24,
12,
14,
18,
25,
13,
26,
27,
20,
21,
28,
30,
31,
32,
33,
34,
35,
36,
37,
38,
22,
39,
40,
41,
42,
43,
44,
45,
48,
49,
50
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 9,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 14,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 11,
bottom 22,
below 39,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 82331, 10, -4 },
{ 72331, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 48059, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 89091, 10, -4 },
{ 9136, 10, -3 },
{ 82891, 10, -4 },
{ 76962, 10, -4 },
{ 85431, 10, -4 },
{ 877, 10, -2 },
{ 777, 10, -2 },
{ 69231, 10, -4 },
{ 66962, 10, -4 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ 405, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ -95, 10, -3 },
{ 905, 10, -3 },
{ -461, 10, -3 },
{ 1271, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ -405, 10, -3 },
{ 715, 10, -3 },
{ 12973, 10, -4 },
{ 19876, 10, -4 },
{ 1285, 10, -3 },
{ 1025, 10, -3 },
{ 3681, 10, -4 },
{ 1215, 10, -3 },
{ 14419, 10, -4 },
{ -771, 10, -3 },
{ -998, 10, -3 },
{ -151, 10, -3 },
{ 1581, 10, -3 },
{ 1808, 10, -3 },
{ 961, 10, -3 },
{ 525, 10, -3 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 },
{ 19419, 10, -4 },
{ 1095, 10, -3 },
{ 8681, 10, -4 },
{ -1285, 10, -3 },
{ 95, 10, -3 },
{ -2595, 10, -3 },
{ -3215, 10, -3 },
{ -2595, 10, -3 },
{ -1285, 10, -3 },
{ -2905, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
10,
11,
18
},
aid2 {
6,
12,
1
}
}
}
}
}
},
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 { 431, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07338000000000000000000000000000000000000000000
00000000000000000000001E00140800000F3CE18006020002D002000800011010020000000000
00200081C800000250160080201440000636008000019D08000F00000000000000000000000000
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 "(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1
S)-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide"
},
{
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 "(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-
yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide"
},
{
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 "(2R,3S)-N-[(2S)-3,3-dimethyl-1
-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)b
utanediamide"
},
{
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 "(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-
yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide"
},
{
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 "(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxidanylide
ne-butan-2-yl]-2-(2-methylpropyl)-N',3-bis(oxidanyl)butanediamide"
},
{
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 "(2R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1
S)-1-hydroxy-2-(hydroxyamino)-2-keto-ethyl]-4-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-
11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,
10+,11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OCSMOTCMPXTDND-OUAUKWLOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 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 "331.21072103"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H29N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.41"
},
{
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)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C"
},
{
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[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(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 "2021.10.14"
},
value fval { 128, 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 "331.21072103"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}