PC-Compounds ::= {
{
id {
id cid 115834
},
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
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18
},
aid2 {
6,
16,
16,
19,
15,
19,
44,
6,
7,
11,
20,
9,
21,
10,
22,
23,
9,
10,
12,
24,
25,
26,
27,
28,
13,
14,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
16,
17,
39,
18,
40,
41,
19,
42,
43
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 9,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 16,
below 39,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 43763, 10, -4 },
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 62731, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 54641, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 2866, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 49117, 10, -4 },
{ 65831, 10, -4 },
{ 68395, 10, -4 },
{ 65706, 10, -4 },
{ 58993, 10, -4 },
{ 40654, 10, -4 }
},
y {
{ -4239, 10, -4 },
{ -4239, 10, -4 },
{ 34239, 10, -4 },
{ 16639, 10, -4 },
{ -19239, 10, -4 },
{ -14239, 10, -4 },
{ -29239, 10, -4 },
{ -29239, 10, -4 },
{ -19239, 10, -4 },
{ -34239, 10, -4 },
{ -14239, 10, -4 },
{ -34239, 10, -4 },
{ -19239, 10, -4 },
{ -4239, 10, -4 },
{ 10761, 10, -4 },
{ 761, 10, -4 },
{ 16639, 10, -4 },
{ 26149, 10, -4 },
{ 26149, 10, -4 },
{ -13039, 10, -4 },
{ -11139, 10, -4 },
{ -28163, 10, -4 },
{ -35065, 10, -4 },
{ -35439, 10, -4 },
{ -20316, 10, -4 },
{ -13413, 10, -4 },
{ -38989, 10, -4 },
{ -38989, 10, -4 },
{ -20439, 10, -4 },
{ -39609, 10, -4 },
{ -37339, 10, -4 },
{ -2887, 10, -3 },
{ -1387, 10, -3 },
{ -22339, 10, -4 },
{ -24609, 10, -4 },
{ -4239, 10, -4 },
{ 1961, 10, -4 },
{ -4239, 10, -4 },
{ 7946, 10, -4 },
{ 11269, 10, -4 },
{ 1916, 10, -3 },
{ 27438, 10, -4 },
{ 32315, 10, -4 },
{ 14723, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
5,
6,
8,
15
},
aid2 {
11,
1,
12,
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 { 353, 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 3
},
{
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 1
},
{
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 4
},
{
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 '00000371E07230000000000000000000000000000001600000003000
00000000000000000000001E00100000000D3CE18006020802C004000800019018000000000000
000000818800000200120080200700000416009000019CD7F00E80000000000000008000020000
100000000000000000'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 "[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]
(2S)-5-oxopyrrolidine-2-carboxylate"
},
{
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 "(2S)-5-oxo-2-pyrrolidinecarboxylic acid
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester"
},
{
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 "[(1R,2S,5R)-5-methyl-2-propan-2-ylcyc
lohexyl] (2S)-5-oxopyrrolidine-2-carboxylate"
},
{
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 "[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]
(2S)-5-oxopyrrolidine-2-carboxylate"
},
{
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 "[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]
(2S)-5-oxidanylidenepyrrolidine-2-carboxylate"
},
{
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 "(2S)-5-ketopyrrolidine-2-carboxylic acid
[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-
6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12+,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SLHPMAOXNSLXEH-MROQNXINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "267.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC(C(C1)OC(=O)C2CCC(=O)N2)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 "C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2CCC(=O)N2)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 { 554, 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 "267.18344366"
}
},
count {
heavy-atom 19,
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
}
}
}