PC-Compounds ::= {
{
id {
id cid 125516
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22
},
aid2 {
17,
18,
23,
47,
24,
48,
23,
24,
9,
15,
17,
10,
16,
18,
11,
23,
25,
12,
24,
26,
13,
27,
28,
14,
29,
30,
15,
31,
32,
16,
33,
34,
35,
36,
37,
38,
19,
20,
21,
39,
40,
22,
41,
42,
22,
43,
44,
45,
46
},
order {
double,
double,
single,
single,
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 9,
above 7,
top 23,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 24,
bottom 12,
below 26,
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
},
conformers {
{
x {
{ 8557, 10, -3 },
{ 42268, 10, -4 },
{ 101942, 10, -4 },
{ 25896, 10, -4 },
{ 96589, 10, -4 },
{ 31249, 10, -4 },
{ 7691, 10, -3 },
{ 50929, 10, -4 },
{ 85, 10, -1 },
{ 42839, 10, -4 },
{ 8191, 10, -3 },
{ 45929, 10, -4 },
{ 7191, 10, -3 },
{ 55929, 10, -4 },
{ 68819, 10, -4 },
{ 59019, 10, -4 },
{ 7691, 10, -3 },
{ 50929, 10, -4 },
{ 68249, 10, -4 },
{ 59589, 10, -4 },
{ 68249, 10, -4 },
{ 59589, 10, -4 },
{ 9451, 10, -3 },
{ 33328, 10, -4 },
{ 8597, 10, -3 },
{ 41869, 10, -4 },
{ 87974, 10, -4 },
{ 81261, 10, -4 },
{ 39864, 10, -4 },
{ 46577, 10, -4 },
{ 72558, 10, -4 },
{ 65845, 10, -4 },
{ 55281, 10, -4 },
{ 61993, 10, -4 },
{ 63155, 10, -4 },
{ 65719, 10, -4 },
{ 64683, 10, -4 },
{ 62119, 10, -4 },
{ 66129, 10, -4 },
{ 62143, 10, -4 },
{ 6171, 10, -3 },
{ 65695, 10, -4 },
{ 7037, 10, -3 },
{ 74355, 10, -4 },
{ 57468, 10, -4 },
{ 53483, 10, -4 },
{ 107838, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 36979, 10, -4 },
{ -36979, 10, -4 },
{ 20506, 10, -4 },
{ -20506, 10, -4 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 33378, 10, -4 },
{ -33378, 10, -4 },
{ 42888, 10, -4 },
{ -42888, 10, -4 },
{ 42888, 10, -4 },
{ -42888, 10, -4 },
{ 33378, 10, -4 },
{ -33378, 10, -4 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 30288, 10, -4 },
{ -30288, 10, -4 },
{ 27254, 10, -4 },
{ -27254, 10, -4 },
{ 44178, 10, -4 },
{ 49054, 10, -4 },
{ -44178, 10, -4 },
{ -49054, 10, -4 },
{ 49054, 10, -4 },
{ 44178, 10, -4 },
{ -49054, 10, -4 },
{ -44178, 10, -4 },
{ 359, 10, -2 },
{ 28008, 10, -4 },
{ -359, 10, -2 },
{ -28008, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 35063, 10, -4 },
{ -35063, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
9,
10
},
aid2 {
23,
24
}
}
}
}
}
},
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 { 475, 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 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 '00000371E07B3800000000000000000000000000000162C000000000
00000000000000000000001E00000800000828C180040008030002000800019018000000000000
000000018800000200120080200440000406009000019819020000000000000000000000000000
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)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxo-hexanoyl]p
yrrolidine-2-carboxylic 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)-1-[6-[(2R)-2-carboxy-1-pyrrolidinyl]-1,6-dioxohexyl]-
2-pyrrolidinecarboxylic 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 "(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-
oxohexanoyl]pyrrolidine-2-carboxylic 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 "(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl]py
rrolidine-2-carboxylic 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 "(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-
hexanoyl]pyrrolidine-2-carboxylic 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 "(2R)-1-[6-[(2R)-2-carboxypyrrolidino]-6-keto-hexanoyl]prol
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8
-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HZLAWYIBLZNRFZ-VXGBXAGGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 0, 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 "340.16343649"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H24N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O"
},
{
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 { 115, 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 "340.16343649"
}
},
count {
heavy-atom 24,
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
}
}
}