PC-Compounds ::= {
{
id {
id cid 91431
},
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,
26,
27
},
element {
cl,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13
},
aid2 {
27,
8,
20,
9,
21,
10,
25,
12,
26,
13,
11,
22,
23,
9,
10,
14,
11,
15,
12,
16,
13,
17,
18,
19,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 8,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 9,
below 17,
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,
26,
27
},
conformers {
{
x {
{ 2635, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 25981, 10, -4 },
{ 4538, 10, -3 },
{ 28059, 10, -4 },
{ 5404, 10, -3 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 25981, 10, -4 },
{ 4538, 10, -3 },
{ 627, 10, -2 },
{ 57331, 10, -4 },
{ 43301, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 3635, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 369, 10, -2 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 369, 10, -2 },
{ 3525, 10, -3 },
{ 3525, 10, -3 },
{ 269, 10, -2 },
{ 581, 10, -2 },
{ 419, 10, -2 },
{ 512, 10, -2 },
{ 269, 10, -2 },
{ 581, 10, -2 },
{ 419, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
8,
9,
10,
11
},
aid2 {
2,
3,
4,
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 { 142, 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 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 6
},
{
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 5
},
{
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 '00000371C06238000400000000000000000000000000000000000000
00000000000000000000001E0010080000083CE180060000004002000800081080000000000000
00000081800000031016008000004000073000010001FA5C014000000000000000000000000000
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 "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydroch
loride"
},
{
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 "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochl
oride"
},
{
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 "(2R,3R,4S,5R)-2-amino-3,4,5,6-
tetrahydroxyhexanal;hydrochloride"
},
{
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 "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochl
oride"
},
{
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 "(2R,3R,4S,5R)-2-azanyl-3,4,5,6-tetrakis(oxidanyl)hexanal;h
ydrochloride"
},
{
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 "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanal;hydroch
loride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,
9-12H,2,7H2;1H/t3-,4+,5+,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 "CBOJBBMQJBVCMW-BTVCFUMJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "215.0560502"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H14ClNO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "215.63"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C(C(C(C(C=O)N)O)O)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O.Cl"
},
{
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 { 124, 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 "215.0560502"
}
},
count {
heavy-atom 13,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}