PC-Compounds ::= {
{
id {
id cid 70677978
},
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,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
50,
12,
19,
13,
42,
14,
43,
19,
23,
20,
46,
21,
47,
22,
48,
24,
49,
11,
15,
16,
12,
14,
25,
13,
26,
15,
27,
17,
28,
29,
30,
18,
31,
32,
18,
33,
34,
35,
36,
20,
37,
21,
38,
22,
39,
23,
40,
24,
41,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 10,
top 12,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 11,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 5,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 22,
bottom 20,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 21,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 22,
bottom 24,
below 41,
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,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 34325, 10, -4 },
{ 48671, 10, -4 },
{ 31118, 10, -4 },
{ 6961, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 53611, 10, -4 },
{ 56718, 10, -4 },
{ 48671, 10, -4 },
{ 40623, 10, -4 },
{ 66503, 10, -4 },
{ 43671, 10, -4 },
{ 6029, 10, -3 },
{ 73181, 10, -4 },
{ 70075, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 58489, 10, -4 },
{ 54194, 10, -4 },
{ 39661, 10, -4 },
{ 62362, 10, -4 },
{ 44296, 10, -4 },
{ 37602, 10, -4 },
{ 62602, 10, -4 },
{ 55026, 10, -4 },
{ 77007, 10, -4 },
{ 78651, 10, -4 },
{ 76213, 10, -4 },
{ 7028, 10, -3 },
{ 4538, 10, -3 },
{ 4001, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 2269, 10, -3 },
{ 26503, 10, -4 },
{ 75676, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 48671, 10, -4 },
{ 25981, 10, -4 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 44325, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 58076, 10, -4 },
{ 70806, 10, -4 },
{ 62345, 10, -4 },
{ 58076, 10, -4 },
{ 38076, 10, -4 },
{ 28076, 10, -4 },
{ 38076, 10, -4 },
{ 53076, 10, -4 },
{ 83418, 10, -4 },
{ 73912, 10, -4 },
{ 68076, 10, -4 },
{ 73912, 10, -4 },
{ 7185, 10, -3 },
{ 83375, 10, -4 },
{ 90861, 10, -4 },
{ 79293, 10, -4 },
{ 88798, 10, -4 },
{ 53076, 10, -4 },
{ 43076, 10, -4 },
{ 38076, 10, -4 },
{ 43076, 10, -4 },
{ 53076, 10, -4 },
{ 58076, 10, -4 },
{ 65599, 10, -4 },
{ 65259, 10, -4 },
{ 67788, 10, -4 },
{ 67236, 10, -4 },
{ 89543, 10, -4 },
{ 84644, 10, -4 },
{ 96613, 10, -4 },
{ 94137, 10, -4 },
{ 74414, 10, -4 },
{ 82213, 10, -4 },
{ 89672, 10, -4 },
{ 94995, 10, -4 },
{ 49976, 10, -4 },
{ 36876, 10, -4 },
{ 34976, 10, -4 },
{ 46176, 10, -4 },
{ 59276, 10, -4 },
{ 74946, 10, -4 },
{ 61066, 10, -4 },
{ 62826, 10, -4 },
{ 62826, 10, -4 },
{ 31876, 10, -4 },
{ 24976, 10, -4 },
{ 31876, 10, -4 },
{ 56176, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
11,
12,
13,
14,
19,
20,
21,
22,
23
},
aid2 {
25,
2,
3,
4,
2,
6,
7,
8,
24
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 412, 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 9
},
{
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 7
},
{
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 3
},
{
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 '00000371E0723C000400000000000000000000000001600000002C48
00000000000058000000001E0000080000083CF180070008030006000000000000000000000000
00000000080000131002008000274000070000970001F0F0AE0000000000000000000000000000
000000000000000000'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 "(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,
6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-t
riol;hydrochloride"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,
6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydro
chloride"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[(1
S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,6,7,8,8<
I>a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydroc
hloride"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,
6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydro
chloride"
},
{
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 "(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-bis(oxidanyl)-1,2,
3,5,6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;h
ydrochloride"
},
{
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 "(2S,3R,4S,5S,6R)-2-[(1S,2R,8R,8aR)-2,8-dihydroxyindolizidi
n-1-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H25NO8.ClH/c16-5-8-10(19)11(20)12(21)14(22-8)2
3-13-7(18)4-15-3-1-2-6(17)9(13)15;/h6-14,16-21H,1-5H2;1H/t6-,7-,8-,9-,10-,11+,
12-,13-,14-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PMKDDCXBPXFNKX-ONFXSTFNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.1346945"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H26ClNO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "371.81"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C2C(C(CN2C1)O)OC3C(C(C(C(O3)CO)O)O)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O[C@@H]3[C@@H]([C@H]
([C@@H]([C@H](O3)CO)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 "2021.05.07"
},
value fval { 143, 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 "371.1346945"
}
},
count {
heavy-atom 24,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}