PC-Compounds ::= {
{
id {
id cid 9794223
},
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,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12
},
aid2 {
12,
23,
13,
24,
13,
14,
25,
14,
10,
21,
22,
8,
9,
10,
15,
9,
11,
16,
13,
17,
12,
14,
12,
18,
19,
20
},
order {
single,
single,
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 7,
above 8,
top 9,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 12,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 11,
below 20,
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,
24,
25
},
conformers {
{
x {
{ 231, 10, -2 },
{ 72154, 10, -4 },
{ 72154, 10, -4 },
{ 31933, 10, -4 },
{ 21752, 10, -4 },
{ 42068, 10, -4 },
{ 48488, 10, -4 },
{ 48488, 10, -4 },
{ 57154, 10, -4 },
{ 38978, 10, -4 },
{ 38978, 10, -4 },
{ 331, 10, -2 },
{ 67154, 10, -4 },
{ 30888, 10, -4 },
{ 51945, 10, -4 },
{ 51945, 10, -4 },
{ 58758, 10, -4 },
{ 33608, 10, -4 },
{ 415, 10, -2 },
{ 30285, 10, -4 },
{ 48132, 10, -4 },
{ 37919, 10, -4 },
{ 2, 10, 0 },
{ 78354, 10, -4 },
{ 26917, 10, -4 }
},
y {
{ -9449, 10, -4 },
{ -18109, 10, -4 },
{ -788, 10, -4 },
{ 14465, 10, -4 },
{ 452, 10, -4 },
{ 8152, 10, -4 },
{ -4449, 10, -4 },
{ -14449, 10, -4 },
{ -9449, 10, -4 },
{ -1358, 10, -4 },
{ -17539, 10, -4 },
{ -9449, 10, -4 },
{ -9449, 10, -4 },
{ 4519, 10, -4 },
{ 3317, 10, -4 },
{ -22214, 10, -4 },
{ -346, 10, -3 },
{ -20639, 10, -4 },
{ -23203, 10, -4 },
{ -3924, 10, -4 },
{ 9441, 10, -4 },
{ 1276, 10, -3 },
{ -14818, 10, -4 },
{ -18109, 10, -4 },
{ 18109, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
7,
8,
9,
10,
12
},
aid2 {
15,
16,
13,
6,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 317, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07238000000000000000000000018000001800000003000
00000000000000000000001E00100800000D9CA180020008004002000800009008000000000000
00000001800000021016008000004000053000000001BCFFF5DE80000000000000004000048000
102001A0000D080000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,
6-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6
-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-amin
o-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6
-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-azanyl-3-oxidanyl-bicyclo[3.1.0]hexane-
2,6-dicarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,
6-dicarboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2
-5,10H,1,9H2,(H,11,12)(H,13,14)/t2-,3+,4-,5-,8-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NTPXNEQCDPWJQA-AZDHXYLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -37, 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 "201.06372245"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C8H11NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "201.18"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C2C(C1O)(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 "2021.05.07"
},
value sval "C1[C@H]2[C@@H]([C@H]2[C@@]([C@@H]1O)(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 "2021.05.07"
},
value fval { 121, 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 "201.06372245"
}
},
count {
heavy-atom 14,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}