PC-Compounds ::= {
{
id {
id cid 71311948
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11
},
aid2 {
12,
22,
12,
13,
23,
13,
24,
25,
10,
11,
19,
8,
20,
21,
9,
11,
12,
10,
14,
15,
13,
16,
17,
18
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 11,
bottom 9,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 13,
bottom 9,
below 16,
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
},
conformers {
{
x {
{ 4029, 10, -3 },
{ 26278, 10, -4 },
{ 3644, 10, -4 },
{ 17657, 10, -4 },
{ 21967, 10, -4 },
{ 29467, 10, -4 },
{ 1859, 10, -3 },
{ 24467, 10, -4 },
{ 16377, 10, -4 },
{ 19467, 10, -4 },
{ 32558, 10, -4 },
{ 30345, 10, -4 },
{ 1359, 10, -3 },
{ 13277, 10, -4 },
{ 10713, 10, -4 },
{ 22282, 10, -4 },
{ 38222, 10, -4 },
{ 35658, 10, -4 },
{ 33112, 10, -4 },
{ 12424, 10, -4 },
{ 21111, 10, -4 },
{ 43935, 10, -4 },
{ 0, 10, 0 },
{ 27337, 10, -4 },
{ 16598, 10, -4 }
},
y {
{ 39659, 10, -4 },
{ 4984, 10, -3 },
{ 10181, 10, -4 },
{ 0, 10, 0 },
{ 6984, 10, -3 },
{ 17226, 10, -4 },
{ 40704, 10, -4 },
{ 32614, 10, -4 },
{ 26736, 10, -4 },
{ 17226, 10, -4 },
{ 26736, 10, -4 },
{ 40704, 10, -4 },
{ 9135, 10, -4 },
{ 32106, 10, -4 },
{ 24214, 10, -4 },
{ 11701, 10, -4 },
{ 24214, 10, -4 },
{ 32106, 10, -4 },
{ 1221, 10, -3 },
{ 40056, 10, -4 },
{ 46368, 10, -4 },
{ 44675, 10, -4 },
{ 5165, 10, -4 },
{ 7294, 10, -3 },
{ 7294, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
8,
10
},
aid2 {
7,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 23, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C06338000000000000000000000000000001600000000000
00000000000000000000001E00100800000CA8C18004000802C002000800009008000000000000
0000008188000002401A00C020144000061000900000BC37000C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic
acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-azanylpyrrolidine-2,4-dicarboxylic acid;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H10N2O4.H2O/c7-6(5(11)12)1-3(4(9)10)8-2-6;/h3,8
H,1-2,7H2,(H,9,10)(H,11,12);1H2/t3-,6-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XAIFFDPAANKDRF-VIKFZCHMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "192.07462149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H12N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "192.17"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(NCC1(C(=O)O)N)C(=O)O.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O.O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 114, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "192.07462149"
}
},
count {
heavy-atom 13,
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 2,
tautomers -1
}
}
}