PC-Compounds ::= {
{
id {
id cid 70679309
},
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,
53,
54
},
element {
br,
cl,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
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
},
charge {
{
aid 3,
value 1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
30,
31,
31,
32,
33
},
aid2 {
32,
30,
9,
16,
19,
19,
25,
17,
42,
20,
45,
21,
46,
22,
22,
23,
52,
24,
15,
24,
41,
27,
29,
51,
16,
17,
34,
20,
35,
18,
36,
19,
37,
38,
22,
21,
39,
23,
40,
43,
44,
28,
26,
27,
29,
30,
47,
48,
49,
50,
31,
32,
33,
53,
33,
54
},
order {
single,
single,
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 13,
top 16,
bottom 17,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 20,
bottom 15,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 18,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 18,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 7,
top 21,
bottom 16,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 23,
bottom 20,
below 40,
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,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 58084, 10, -4 },
{ 70397, 10, -4 },
{ 5855, 10, -3 },
{ 92726, 10, -4 },
{ 74521, 10, -4 },
{ 98428, 10, -4 },
{ 64763, 10, -4 },
{ 51871, 10, -4 },
{ 92215, 10, -4 },
{ 102231, 10, -4 },
{ 9685, 10, -3 },
{ 55443, 10, -4 },
{ 87345, 10, -4 },
{ 79902, 10, -4 },
{ 85283, 10, -4 },
{ 75778, 10, -4 },
{ 68335, 10, -4 },
{ 81964, 10, -4 },
{ 88643, 10, -4 },
{ 61656, 10, -4 },
{ 85536, 10, -4 },
{ 104293, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 113798, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 88624, 10, -4 },
{ 87982, 10, -4 },
{ 91176, 10, -4 },
{ 78698, 10, -4 },
{ 70899, 10, -4 },
{ 76071, 10, -4 },
{ 90569, 10, -4 },
{ 98129, 10, -4 },
{ 91447, 10, -4 },
{ 80067, 10, -4 },
{ 8171, 10, -3 },
{ 758, 10, -2 },
{ 102568, 10, -4 },
{ 67479, 10, -4 },
{ 111872, 10, -4 },
{ 119692, 10, -4 },
{ 115725, 10, -4 },
{ 57369, 10, -4 },
{ 90288, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 467, 10, -3 },
{ 1467, 10, -3 },
{ 38676, 10, -4 },
{ 45, 10, -2 },
{ 12223, 10, -4 },
{ 24535, 10, -4 },
{ -1507, 10, -3 },
{ -13773, 10, -4 },
{ 31233, 10, -4 },
{ 19666, 10, -4 },
{ -32783, 10, -4 },
{ 21429, 10, -4 },
{ 4965, 10, -4 },
{ -13377, 10, -4 },
{ 8072, 10, -4 },
{ 1393, 10, -4 },
{ 17857, 10, -4 },
{ 20963, 10, -4 },
{ 14285, 10, -4 },
{ -8392, 10, -4 },
{ -15835, 10, -4 },
{ 21728, 10, -4 },
{ -2534, 10, -3 },
{ 11644, 10, -4 },
{ 2718, 10, -4 },
{ -33, 10, -3 },
{ -533, 10, -3 },
{ 8537, 10, -4 },
{ -1033, 10, -3 },
{ 467, 10, -3 },
{ -1533, 10, -3 },
{ -33, 10, -3 },
{ -1033, 10, -3 },
{ 2005, 10, -4 },
{ -1247, 10, -4 },
{ 15931, 10, -4 },
{ 26433, 10, -4 },
{ 24789, 10, -4 },
{ -6466, 10, -4 },
{ -9942, 10, -4 },
{ -1102, 10, -4 },
{ 30602, 10, -4 },
{ -2242, 10, -3 },
{ -30219, 10, -4 },
{ -21137, 10, -4 },
{ -18387, 10, -4 },
{ -533, 10, -3 },
{ 2644, 10, -4 },
{ 6611, 10, -4 },
{ 1443, 10, -3 },
{ -1927, 10, -3 },
{ -38676, 10, -4 },
{ -2153, 10, -3 },
{ -1343, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
16,
17,
19,
20,
21,
25,
25,
26,
26,
29,
30,
31,
32
},
aid2 {
27,
29,
13,
35,
6,
5,
7,
8,
26,
27,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 712, 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 6
},
{
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 7
},
{
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 '00000371E07B3C200410000000000000000000000001600000003440
0000000000005801F000001E0250080001AC3EE19E263ECEF2C99600A80335F75C068288203166
2408D9A17F6EB81F36F2C5B29FA77828E7D619DFEA17FAF9AF9E00002010020300020000402004
060004000000000000'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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo
l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carb
oxylate"
},
{
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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo
l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate"
},
{
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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-b
romo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2
,3-trihydroxypropyl]oxane-2-carboxylate"
},
{
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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo
l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate"
},
{
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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromanyl-4-chloranyl-1
H-indol-3-yl)oxy]-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-car
boxylate"
},
{
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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo
l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carb
oxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)
30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11
,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/q;+1/p-1/t10-,11-,15?,16-,17
+,19+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MNWWXEDVLXNFDD-YMKIFIKMSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "558.00166"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21BrClN2NaO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "559.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C
3)Br)Cl)O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1[C@H](C[C@@](O[C@H]1[C@H]([C@H](CO)O)O)(C(=O)[O-]
)OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+]"
},
{
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 { 184, 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 "558.00166"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}