PC-Compounds ::= {
{
id {
id cid 6197
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
9,
42,
12,
19,
20,
19,
20,
43,
8,
9,
12,
21,
8,
11,
15,
24,
22,
23,
13,
25,
11,
12,
16,
26,
27,
28,
14,
29,
30,
17,
18,
31,
32,
33,
34,
35,
36,
37,
19,
38,
39,
20,
40,
41
},
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
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 9,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 15,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 12,
bottom 16,
below 26,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 44682, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 5135, 10, -3 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 23291, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ -6, 10, -2 },
{ -156, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ -206, 10, -2 },
{ -56, 10, -2 },
{ -306, 10, -2 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ -1135, 10, -3 },
{ -21677, 10, -4 },
{ -14774, 10, -4 },
{ -368, 10, -2 },
{ 6, 10, -2 },
{ -368, 10, -2 },
{ -4035, 10, -3 },
{ -4035, 10, -3 },
{ -6426, 10, -4 },
{ 477, 10, -4 },
{ 63, 10, -2 },
{ -40969, 10, -4 },
{ -387, 10, -2 },
{ -30231, 10, -4 },
{ -30231, 10, -4 },
{ -387, 10, -2 },
{ -40969, 10, -4 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ 15477, 10, -4 },
{ 8574, 10, -4 },
{ -37, 10, -2 },
{ 356, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
6,
7,
9,
10
},
aid2 {
21,
15,
1,
16
}
}
}
}
}
},
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 { 404, 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 4
},
{
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 3
},
{
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 '00000371E07238000000000000000000000000000000000000003C40
00000000000000000000001E00100800000D14A18002020002C002000800811010000000000000
0000000100000000101600800004400004342080000198DFE2CE00000000000000000000040000
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 "4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxo-cyclohexyl]-2-hyd
roxy-ethyl]piperidine-2,6-dione"
},
{
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 "4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydr
oxyethyl]piperidine-2,6-dione"
},
{
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 "4-[(2R)-2-[(1S,3S,5S)-3,5-dime
thyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione"
},
{
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 "4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydr
oxyethyl]piperidine-2,6-dione"
},
{
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 "4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxidanylidene-cyclohe
xyl]-2-oxidanyl-ethyl]piperidine-2,6-dione"
},
{
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 "4-[(2R)-2-hydroxy-2-[(1S,3S,5S)-2-keto-3,5-dimethyl-cycloh
exyl]ethyl]piperidine-2,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13
(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YPHMISFOHDHNIV-FSZOTQKASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "281.16270821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H23NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "281.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)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 { 835, 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 "281.16270821"
}
},
count {
heavy-atom 20,
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
}
}
}