PC-Compounds ::= {
{
id {
id cid 40138
},
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,
51,
52
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23
},
aid2 {
17,
47,
18,
48,
19,
49,
20,
50,
21,
51,
22,
23,
52,
11,
12,
14,
15,
16,
22,
43,
13,
24,
25,
17,
26,
27,
16,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
19,
20,
40,
21,
41,
22,
42,
23,
44,
45,
46
},
order {
single,
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,
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 18,
above 3,
top 19,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 21,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 22,
bottom 18,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 23,
below 44,
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,
51,
52
},
conformers {
{
x {
{ 63491, 10, -4 },
{ 126613, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 100632, 10, -4 },
{ 65991, 10, -4 },
{ 91972, 10, -4 },
{ 109292, 10, -4 },
{ 83312, 10, -4 },
{ 105632, 10, -4 },
{ 95632, 10, -4 },
{ 74651, 10, -4 },
{ 117953, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 1403, 10, -3 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 113278, 10, -4 },
{ 105307, 10, -4 },
{ 87297, 10, -4 },
{ 79326, 10, -4 },
{ 100263, 10, -4 },
{ 108732, 10, -4 },
{ 111002, 10, -4 },
{ 101002, 10, -4 },
{ 92532, 10, -4 },
{ 90263, 10, -4 },
{ 70666, 10, -4 },
{ 78637, 10, -4 },
{ 113967, 10, -4 },
{ 121938, 10, -4 },
{ 4538, 10, -3 },
{ 3672, 10, -3 },
{ 43301, 10, -4 },
{ 65991, 10, -4 },
{ 28059, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 131982, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 5404, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 481, 10, -2 },
{ 281, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 3444, 10, -3 },
{ 5176, 10, -3 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 3335, 10, -3 },
{ 3335, 10, -3 },
{ 5285, 10, -3 },
{ 5285, 10, -3 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 3134, 10, -3 },
{ 2907, 10, -3 },
{ 3754, 10, -3 },
{ 5486, 10, -3 },
{ 5713, 10, -3 },
{ 4866, 10, -3 },
{ 3335, 10, -3 },
{ 3335, 10, -3 },
{ 3835, 10, -3 },
{ 3835, 10, -3 },
{ 35, 10, -1 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 493, 10, -2 },
{ 35, 10, -1 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 25, 10, -1 },
{ 412, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
18,
19,
20,
21
},
aid2 {
3,
4,
5,
6
}
}
}
}
}
},
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 { 328, 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 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 11
},
{
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 '00000371E07338000400000000000000000000000000000000000000
00000000000000000000001E00100800000814E18006020003C002000800011010020000000000
0000008148000003101600C000044000073600910001FA7C064000000000000000000000000000
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-penta
hydroxyhexanoyl]amino]propyl]ammonium;chloride"
},
{
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-penta
hydroxy-1-oxohexyl]amino]propyl]ammonium;chloride"
},
{
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium;chloride"
},
{
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-penta
hydroxyhexanoyl]amino]propyl]azanium;chloride"
},
{
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-penta
kis(oxidanyl)hexanoyl]amino]propyl]azanium;chloride"
},
{
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 "2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-penta
hydroxyhexanoyl]amino]propyl]ammonium;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(2
1)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FVEWVVDBRQZLSJ-QTWKXRMISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.1663290"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H29ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.83"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+](C)(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCO.[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[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC
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 { 151, 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 "360.1663290"
}
},
count {
heavy-atom 23,
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
}
}
}