PC-Compounds ::= {
{
id {
id cid 3083346
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23
},
aid2 {
13,
17,
12,
38,
14,
41,
15,
42,
17,
23,
16,
43,
18,
44,
22,
48,
10,
11,
28,
12,
13,
24,
14,
19,
25,
15,
26,
21,
27,
16,
29,
17,
30,
18,
31,
32,
20,
33,
20,
34,
22,
35,
36,
37,
39,
40,
45,
46,
47
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 14,
bottom 19,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 21,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 17,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 14,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 5,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 20,
bottom 16,
below 33,
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,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 5672, 10, -3 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 48059, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 6311, 10, -3 },
{ 54641, 10, -4 },
{ 5691, 10, -3 },
{ 827, 10, -2 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 3732, 10, -3 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 100851, 10, -4 },
{ 94651, 10, -4 },
{ 88451, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ 595, 10, -3 },
{ -1405, 10, -3 },
{ 595, 10, -3 },
{ 2095, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 1595, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -1715, 10, -3 },
{ 715, 10, -3 },
{ -2025, 10, -3 },
{ -1715, 10, -3 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ 715, 10, -3 },
{ 715, 10, -3 },
{ 405, 10, -3 },
{ 11319, 10, -4 },
{ 905, 10, -3 },
{ 581, 10, -4 },
{ -2715, 10, -3 },
{ 21776, 10, -4 },
{ 14873, 10, -4 },
{ -2715, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ 1215, 10, -3 },
{ 1595, 10, -3 },
{ 2215, 10, -3 },
{ 1595, 10, -3 },
{ 2715, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
9,
9,
2,
21,
3,
4,
6,
5,
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 { 433, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371E0723C000000000000000000000000000000000000002440
00000000000000000000001E00100800000C3CF18007020802C006008002204200008000002000
0000088008000813140200810027500007D0009F1003F0E02C0000000000000000000000000000
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,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy
-2-methyl-tetrahydropyran-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-tr
iol"
},
{
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,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy
-2-methyl-3-oxanyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol"
},
{
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,3S,6R)-6-[[(2R,3
S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3
-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol"
},
{
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,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy
-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol"
},
{
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,3S,6R)-4-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-met
hoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol"
},
{
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,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy
-2-methyl-tetrahydropyran-3-yl]amino]-4-methylol-cyclohex-4-ene-1,2,3-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-
6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,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 "2021.10.14"
},
value sval "KFHKERRGDZTZQJ-HHHVGSORSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -37, 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 "335.15801676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H25NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO"
},
{
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]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@@H]2C=C([C@
@H]([C@H]([C@@H]2O)O)O)CO"
},
{
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 { 152, 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 "335.15801676"
}
},
count {
heavy-atom 23,
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 1,
tautomers -1
}
}
}