PC-Compounds ::= {
{
id {
id cid 71485
},
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
},
element {
cl,
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
19,
21,
22,
12,
15,
12,
16,
16,
20,
13,
38,
14,
39,
17,
40,
18,
41,
23,
42,
13,
21,
14,
24,
15,
25,
22,
26,
17,
27,
18,
28,
19,
29,
20,
30,
23,
31,
32,
33,
34,
35,
36,
37
},
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
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 5,
bottom 13,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 14,
bottom 12,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 13,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 22,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 6,
bottom 17,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 16,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 19,
bottom 17,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 20,
bottom 18,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 19,
bottom 23,
below 31,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 8026, 10, -3 },
{ 43991, 10, -4 },
{ 58671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 81271, 10, -4 },
{ 63671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 71761, 10, -4 },
{ 63671, 10, -4 },
{ 5558, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 78181, 10, -4 },
{ 4607, 10, -3 },
{ 3403, 10, -3 },
{ 76145, 10, -4 },
{ 69195, 10, -4 },
{ 51196, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 84377, 10, -4 },
{ 79044, 10, -4 },
{ 39874, 10, -4 },
{ 45207, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 8256, 10, -3 },
{ 58301, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -22694, 10, -4 },
{ -5566, 10, -4 },
{ 29688, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -2694, 10, -4 },
{ 19906, 10, -4 },
{ 32694, 10, -4 },
{ -22694, 10, -4 },
{ -32694, 10, -4 },
{ -7694, 10, -4 },
{ 7306, 10, -4 },
{ 16816, 10, -4 },
{ 22694, 10, -4 },
{ 16816, 10, -4 },
{ -7694, 10, -4 },
{ -17694, 10, -4 },
{ -22694, 10, -4 },
{ -17694, 10, -4 },
{ -7694, 10, -4 },
{ 4216, 10, -4 },
{ 19906, 10, -4 },
{ -2694, 10, -4 },
{ 12432, 10, -4 },
{ 25509, 10, -4 },
{ 12432, 10, -4 },
{ -1494, 10, -4 },
{ -23894, 10, -4 },
{ -25794, 10, -4 },
{ -23894, 10, -4 },
{ -1494, 10, -4 },
{ 4432, 10, -4 },
{ 10355, 10, -4 },
{ 1969, 10, -3 },
{ 13767, 10, -4 },
{ 2055, 10, -4 },
{ 2055, 10, -4 },
{ 25971, 10, -4 },
{ 35794, 10, -4 },
{ -28894, 10, -4 },
{ -35794, 10, -4 },
{ -4594, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
5,
7,
8,
22,
5,
9,
10,
1,
23
}
}
}
}
}
},
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 { 405, 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 5
},
{
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 '00000371E0703C000600000000000000000000000001200000002400
00000000000000000000001A02000800000817B080430008000006000000000000000000000000
00000000000300111002010000224000050000070001C0600C0000000000000000000000000000
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,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,
4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran
-3,4-diol"
},
{
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,4R,5R,6R)-2-[[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3
,4-dihydroxy-2-oxolanyl]oxy]-5-chloro-6-(hydroxymethyl)oxane-3,4-diol"
},
{
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,4R,5R,6R)-2-[(2<
I>R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxol
an-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol"
},
{
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,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,
4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol"
},
{
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,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,
4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)oxane-3,4-diol"
},
{
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,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,
4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-methylol-tetrahydropyran-3,4-d
iol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11
-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,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 "BAQAVOSOZGMPRM-QBMZZYIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -15, 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 "396.014551"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H19Cl3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "397.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O"
},
{
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)O[C@]2([C@H]([C@@H](
[C@H](O2)CCl)O)O)CCl)O)O)Cl)O"
},
{
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 { 129, 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 "396.014551"
}
},
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
}
}
}