PC-Compounds ::= {
{
id {
id cid 9824350
},
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,
65,
66,
67
},
element {
o,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
18,
23,
26,
28,
9,
67,
18,
21,
22,
19,
26,
28,
20,
28,
31,
23,
63,
11,
13,
14,
32,
12,
33,
34,
17,
18,
35,
15,
36,
37,
16,
38,
39,
16,
40,
41,
42,
43,
19,
23,
44,
45,
46,
26,
29,
30,
24,
47,
48,
25,
49,
50,
27,
51,
52,
27,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
64,
65,
66
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 11,
top 18,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 23,
bottom 19,
below 44,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 71808, 10, -4 },
{ 68236, 10, -4 },
{ 26886, 10, -4 },
{ 61849, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 49487, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 39487, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 36397, 10, -4 },
{ 61808, 10, -4 },
{ 52577, 10, -4 },
{ 39487, 10, -4 },
{ 29976, 10, -4 },
{ 55365, 10, -4 },
{ 41026, 10, -4 },
{ 48472, 10, -4 },
{ 40502, 10, -4 },
{ 53147, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 53147, 10, -4 },
{ 42366, 10, -4 },
{ 38381, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 51027, 10, -4 },
{ 47042, 10, -4 },
{ 76574, 10, -4 },
{ 72588, 10, -4 },
{ 65793, 10, -4 },
{ 57822, 10, -4 },
{ 33287, 10, -4 },
{ 39487, 10, -4 },
{ 45687, 10, -4 },
{ 2806, 10, -3 },
{ 2408, 10, -3 },
{ 31892, 10, -4 },
{ 73568, 10, -4 },
{ 50349, 10, -4 },
{ 59009, 10, -4 },
{ 60381, 10, -4 },
{ 84497, 10, -4 }
},
y {
{ 12694, 10, -4 },
{ -14966, 10, -4 },
{ -20094, 10, -4 },
{ -2693, 10, -3 },
{ -7306, 10, -4 },
{ 22694, 10, -4 },
{ -17306, 10, -4 },
{ -32694, 10, -4 },
{ -2306, 10, -4 },
{ 7694, 10, -4 },
{ 12694, 10, -4 },
{ 7694, 10, -4 },
{ 11762, 10, -4 },
{ -2251, 10, -4 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ -2306, 10, -4 },
{ 12694, 10, -4 },
{ -7306, 10, -4 },
{ -32694, 10, -4 },
{ 27694, 10, -4 },
{ 27694, 10, -4 },
{ -7306, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ -23184, 10, -4 },
{ 42694, 10, -4 },
{ -23184, 10, -4 },
{ -42694, 10, -4 },
{ -35784, 10, -4 },
{ -40784, 10, -4 },
{ 4317, 10, -4 },
{ 17444, 10, -4 },
{ 17444, 10, -4 },
{ 13894, 10, -4 },
{ 17131, 10, -4 },
{ 15406, 10, -4 },
{ -8417, 10, -4 },
{ -2251, 10, -4 },
{ 8938, 10, -4 },
{ 686, 10, -4 },
{ -6852, 10, -4 },
{ -10227, 10, -4 },
{ -8506, 10, -4 },
{ -148, 10, -3 },
{ -8382, 10, -4 },
{ 28771, 10, -4 },
{ 21868, 10, -4 },
{ 21868, 10, -4 },
{ 28771, 10, -4 },
{ 4352, 10, -3 },
{ 36618, 10, -4 },
{ 36618, 10, -4 },
{ 4352, 10, -3 },
{ 47444, 10, -4 },
{ 47444, 10, -4 },
{ -42694, 10, -4 },
{ -48894, 10, -4 },
{ -42694, 10, -4 },
{ -29888, 10, -4 },
{ -377, 10, -2 },
{ -41681, 10, -4 },
{ 3064, 10, -4 },
{ -44429, 10, -4 },
{ -458, 10, -2 },
{ -3714, 10, -3 },
{ -4206, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
12,
17
},
aid2 {
11,
23
}
}
}
}
}
},
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 { 713, 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 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 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 "2021.10.14"
},
value binary '00000371F07BB8000000000000000000000000000001E20000002C00
00000000000000000000001E00140800000D88C180040300035000000800011010000000000000
0020000188000080401A00C0201400000817228000011D88C08E80000000000000000000000000
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,3R)-3-(cyclopentylmethyl)-4-oxo-4-(1-piperidyl)-2-[(3,
4,4-trimethyl-2,5-dioxo-imidazolidin-1-yl)methyl]butanehydroxamic 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 "(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-4-oxo-4-(1-piperid
inyl)-2-[(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)methyl]butanamide"
},
{
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,3R)-3-(cyclopentylmethyl)-N-hydro
xy-4-oxo-4-piperidin-1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methy
l]butanamide"
},
{
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,3R)-3-(cyclopentylmethyl)-N-hydroxy-4-oxo-4-piperidin-
1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanamide"
},
{
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,3R)-3-(cyclopentylmethyl)-N-oxidanyl-4-oxidanylidene-4
-piperidin-1-yl-2-[[3,4,4-trimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]me
thyl]butanamide"
},
{
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,3R)-3-(cyclopentylmethyl)-2-[(2,5-diketo-3,4,4-trimeth
yl-imidazolidin-1-yl)methyl]-4-keto-4-piperidino-butanehydroxamic 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/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(1
8(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H
3,(H,23,27)/t16-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFUITADOEPNRML-SJORKVTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 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 "436.26857026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H36N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)N(C(=O)N1C)CC(C(CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)N(C(=O)N1C)C[C@@H]([C@@H](CC2CCCC2)C(=O)N3CCCCC3)
C(=O)NO)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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.26857026"
}
},
count {
heavy-atom 31,
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
}
}
}