PC-Compounds ::= {
{
id {
id cid 51657808
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10
},
aid2 {
11,
11,
12,
12,
9,
10,
18,
19,
7,
20,
21,
8,
10,
11,
9,
13,
14,
12,
15,
16,
17
},
order {
single,
double,
single,
double,
single,
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 12,
bottom 8,
below 15,
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
},
conformers {
{
x {
{ 41372, 10, -4 },
{ 58692, 10, -4 },
{ 2, 10, 0 },
{ 25352, 10, -4 },
{ 45032, 10, -4 },
{ 59543, 10, -4 },
{ 50032, 10, -4 },
{ 40032, 10, -4 },
{ 36942, 10, -4 },
{ 53122, 10, -4 },
{ 50032, 10, -4 },
{ 27431, 10, -4 },
{ 4068, 10, -3 },
{ 33968, 10, -4 },
{ 35972, 10, -4 },
{ 56222, 10, -4 },
{ 58786, 10, -4 },
{ 41388, 10, -4 },
{ 48676, 10, -4 },
{ 6415, 10, -3 },
{ 60832, 10, -4 }
},
y {
{ 18691, 10, -4 },
{ 18691, 10, -4 },
{ -2218, 10, -4 },
{ -18691, 10, -4 },
{ -11697, 10, -4 },
{ 6781, 10, -4 },
{ 3691, 10, -4 },
{ 3691, 10, -4 },
{ -5819, 10, -4 },
{ -5819, 10, -4 },
{ 13691, 10, -4 },
{ -891, 10, -3 },
{ 9857, 10, -4 },
{ 498, 10, -3 },
{ -11943, 10, -4 },
{ -11189, 10, -4 },
{ -3298, 10, -4 },
{ -16713, 10, -4 },
{ -16713, 10, -4 },
{ 2633, 10, -4 },
{ 12846, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
7,
9
},
aid2 {
6,
12
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 219, 10, 0 }
},
{
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 5
},
{
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 2
},
{
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 0
},
{
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
00000000000000000000001E00100000000CA8C18004000802C000000800009008000000000000
0000008188000002401A00C020140000061000900000BC37000C00000000000000000000000000
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-aminopyrrolidin-1-ium-2,4-dicarboxylate"
},
{
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-aminopyrrolidin-1-ium-2,4-dicarboxylate"
},
{
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-aminopyrrolidin-1-ium-2,4-dicarbox
ylate"
},
{
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-aminopyrrolidin-1-ium-2,4-dicarboxylate"
},
{
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-azanylpyrrolidin-1-ium-2,4-dicarboxylate"
},
{
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-aminopyrrolidin-1-ium-2,4-dicarboxylate"
},
{
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/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2
,7H2,(H,9,10)(H,11,12)/p-1/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 "XZFMJVJDSYRWDQ-AWFVSMACSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "173.05623177"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H9N2O4-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "173.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C([NH2+]CC1(C(=O)[O-])N)C(=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]([NH2+]C[C@]1(C(=O)[O-])N)C(=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 { 123, 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 "173.05623177"
}
},
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
}
}
}