PC-Compounds ::= {
{
id {
id cid 5310979
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11
},
aid2 {
12,
21,
13,
22,
12,
13,
14,
23,
14,
11,
19,
20,
9,
10,
11,
15,
10,
12,
16,
13,
17,
14,
18
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 12,
bottom 10,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 13,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 8,
bottom 14,
below 18,
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,
23
},
conformers {
{
x {
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 7176, 10, -3 },
{ 5676, 10, -3 },
{ 6176, 10, -3 },
{ 4676, 10, -3 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 5676, 10, -3 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 6176, 10, -3 },
{ 48365, 10, -4 },
{ 32111, 10, -4 },
{ 32111, 10, -4 },
{ 5366, 10, -3 },
{ 6796, 10, -3 },
{ 5866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 7486, 10, -3 }
},
y {
{ -1366, 10, -3 },
{ 1366, 10, -3 },
{ -2232, 10, -3 },
{ 2232, 10, -3 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ -1366, 10, -3 },
{ 1366, 10, -3 },
{ -866, 10, -3 },
{ 5989, 10, -4 },
{ -3395, 10, -4 },
{ 3395, 10, -4 },
{ 5369, 10, -4 },
{ 866, 10, -3 },
{ 1403, 10, -3 },
{ -1903, 10, -3 },
{ 1903, 10, -3 },
{ -1403, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11
},
aid2 {
12,
13,
7
}
}
}
}
}
},
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 { 281, 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 7
},
{
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 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 '00000371C06238000000000000000000000018000000000000000000
00000000000000000000001E00100800000D28C180040008004002000800009008000000000000
00000081800000020012008000004000041000000001FF7F011E00000000000000000000000000
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 "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicar
boxylic 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 "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicar
boxylic 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 "(1R,2R)-3-[(S)-amino(carboxy)methyl]c
yclopropane-1,2-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 "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicar
boxylic 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 "(1R,2R)-3-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]
cyclopropane-1,2-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 "(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicar
boxylic 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/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H
,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MATPZHBYOVDBLI-JJYYJPOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -43, 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 "203.04298701"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C7H9NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "203.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[C@@H]1([C@@H](C1[C@@H](C(=O)O)N)C(=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 { 138, 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 "203.04298701"
}
},
count {
heavy-atom 14,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}