PC-Compounds ::= {
{
id {
id cid 6604828
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10
},
aid2 {
11,
21,
11,
12,
22,
12,
9,
10,
18,
7,
19,
20,
8,
10,
11,
9,
13,
14,
12,
15,
16,
17
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 10,
bottom 8,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 12,
below 15,
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
},
conformers {
{
x {
{ 6029, 10, -3 },
{ 46278, 10, -4 },
{ 23644, 10, -4 },
{ 37657, 10, -4 },
{ 49467, 10, -4 },
{ 3859, 10, -3 },
{ 44467, 10, -4 },
{ 36377, 10, -4 },
{ 39467, 10, -4 },
{ 52558, 10, -4 },
{ 50345, 10, -4 },
{ 3359, 10, -3 },
{ 33277, 10, -4 },
{ 30713, 10, -4 },
{ 42282, 10, -4 },
{ 58222, 10, -4 },
{ 55658, 10, -4 },
{ 53112, 10, -4 },
{ 32424, 10, -4 },
{ 41111, 10, -4 },
{ 63935, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 14739, 10, -4 },
{ 2492, 10, -3 },
{ -14739, 10, -4 },
{ -2492, 10, -3 },
{ -7694, 10, -4 },
{ 15784, 10, -4 },
{ 7694, 10, -4 },
{ 1816, 10, -4 },
{ -7694, 10, -4 },
{ 1816, 10, -4 },
{ 15784, 10, -4 },
{ -15784, 10, -4 },
{ 7186, 10, -4 },
{ -705, 10, -4 },
{ -13218, 10, -4 },
{ -705, 10, -4 },
{ 7186, 10, -4 },
{ -1271, 10, -3 },
{ 15136, 10, -4 },
{ 21448, 10, -4 },
{ 19755, 10, -4 },
{ -19755, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
7,
9
},
aid2 {
6,
12
}
}
}
}
}
},
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 { 23, 10, 1 }
},
{
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 4
},
{
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 2
},
{
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 '00000371C06338000000000000000000000000000001600000000000
00000000000000000000001E00100800000CA8C18004000802C002000800009008000000000000
0000008188000002401A00C020144000061000900000BC37000C00000000000000000000000000
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 "(2S,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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 "(2S,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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 "(2S,4R)-4-aminopyrrolidine-2,4-dicarboxylic
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 "(2S,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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 "(2S,4R)-4-azanylpyrrolidine-2,4-dicarboxylic 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 "(2S,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2
,7H2,(H,9,10)(H,11,12)/t3-,6+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XZFMJVJDSYRWDQ-BBIVZNJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -65, 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 "174.06405680"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H10N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "174.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(NCC1(C(=O)O)N)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 "C1[C@H](NC[C@]1(C(=O)O)N)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 { 113, 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 "174.06405680"
}
},
count {
heavy-atom 12,
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
}
}
}