PC-Compounds ::= {
{
id {
id cid 444020
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18
},
aid2 {
9,
29,
12,
30,
13,
31,
14,
32,
15,
37,
17,
38,
18,
39,
10,
16,
27,
11,
12,
15,
11,
13,
19,
20,
21,
14,
22,
14,
23,
24,
25,
26,
17,
18,
28,
33,
34,
35,
36
},
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
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 12,
bottom 11,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 10,
bottom 14,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 13,
below 24,
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
},
conformers {
{
x {
{ 3769, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 5769, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4769, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5672, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 48766, 10, -4 },
{ 41864, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 4079, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 25369, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 6079, 10, -3 },
{ 9136, 10, -3 },
{ 77331, 10, -4 }
},
y {
{ 18195, 10, -4 },
{ 9535, 10, -4 },
{ -20465, 10, -4 },
{ -10465, 10, -4 },
{ 18195, 10, -4 },
{ -5465, 10, -4 },
{ 9535, 10, -4 },
{ -10465, 10, -4 },
{ 9535, 10, -4 },
{ -5465, 10, -4 },
{ 4535, 10, -4 },
{ 4535, 10, -4 },
{ -10465, 10, -4 },
{ -5465, 10, -4 },
{ 18195, 10, -4 },
{ -5465, 10, -4 },
{ -10465, 10, -4 },
{ 4535, 10, -4 },
{ -2365, 10, -4 },
{ 3459, 10, -4 },
{ 10361, 10, -4 },
{ 10735, 10, -4 },
{ -13565, 10, -4 },
{ -11665, 10, -4 },
{ 24301, 10, -4 },
{ 20316, 10, -4 },
{ -16665, 10, -4 },
{ -2365, 10, -4 },
{ 23565, 10, -4 },
{ 6435, 10, -4 },
{ -23565, 10, -4 },
{ -16665, 10, -4 },
{ -15214, 10, -4 },
{ -15214, 10, -4 },
{ 10361, 10, -4 },
{ 3459, 10, -4 },
{ 23565, 10, -4 },
{ -8565, 10, -4 },
{ 15735, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
9,
10,
12,
13,
14
},
aid2 {
1,
8,
2,
3,
4
}
}
}
}
}
},
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 { 263, 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 8
},
{
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 8
},
{
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 '00000371E07238000000000000000000000000000000000000003000
00000000000000000000001E00100800000C7CE18006000002C002000000000000000000000000
00000080080000031002008000044000071000910001F0F0370E00000000000000004280029400
10A000000000000000'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 "(1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amin
o]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol"
},
{
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 "(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydr
oxymethyl)cyclohexane-1,2,3,4-tetrol"
},
{
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 "(1S,2S,3R,4S,5S)-5-(1,3
-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol"
},
{
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 "(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydr
oxymethyl)cyclohexane-1,2,3,4-tetrol"
},
{
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 "(1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(
hydroxymethyl)cyclohexane-1,2,3,4-tetrol"
},
{
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 "(1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-m
ethylol-cyclohexane-1,2,3,4-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(1
6)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FZNCGRZWXLXZSZ-CIQUZCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -41, 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 "267.13180201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H21NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)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 { 154, 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 "267.13180201"
}
},
count {
heavy-atom 18,
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
}
}
}