PC-Compounds ::= {
{
id {
id cid 49791187
},
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,
cl,
s,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32
},
aid2 {
30,
31,
18,
20,
15,
16,
12,
40,
13,
41,
14,
42,
17,
43,
25,
18,
19,
25,
26,
47,
13,
14,
33,
15,
34,
16,
35,
17,
36,
18,
37,
38,
39,
20,
21,
22,
23,
44,
24,
45,
24,
25,
46,
27,
48,
49,
28,
29,
31,
50,
30,
51,
32,
32,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 13,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 16,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 14,
below 37,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 107404, 10, -4 },
{ 128241, 10, -4 },
{ 143241, 10, -4 },
{ 153241, 10, -4 },
{ 123241, 10, -4 },
{ 138241, 10, -4 },
{ 71962, 10, -4 },
{ 107404, 10, -4 },
{ 63301, 10, -4 },
{ 138241, 10, -4 },
{ 143241, 10, -4 },
{ 128241, 10, -4 },
{ 138241, 10, -4 },
{ 123241, 10, -4 },
{ 143241, 10, -4 },
{ 113241, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 135141, 10, -4 },
{ 146341, 10, -4 },
{ 122041, 10, -4 },
{ 135141, 10, -4 },
{ 118991, 10, -4 },
{ 14799, 10, -3 },
{ 14799, 10, -3 },
{ 149441, 10, -4 },
{ 156341, 10, -4 },
{ 126341, 10, -4 },
{ 141341, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -1567, 10, -3 },
{ 1433, 10, -3 },
{ -3717, 10, -4 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ -21651, 10, -4 },
{ 2433, 10, -3 },
{ 12377, 10, -4 },
{ 933, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 1433, 10, -3 },
{ 933, 10, -3 },
{ 1433, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1836, 10, -3 },
{ 9699, 10, -4 },
{ 1299, 10, -3 },
{ -9699, 10, -4 },
{ -3031, 10, -4 },
{ -16976, 10, -4 },
{ -9005, 10, -4 },
{ 21651, 10, -4 },
{ -1039, 10, -4 },
{ 2702, 10, -3 },
{ -2702, 10, -3 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ -377, 10, -3 },
{ 313, 10, -3 },
{ 1908, 10, -3 },
{ 1908, 10, -3 },
{ 2053, 10, -3 },
{ -377, 10, -3 },
{ -377, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
10,
10,
12,
13,
14,
15,
16,
19,
19,
20,
21,
22,
23,
27,
27,
28,
29,
30,
31
},
aid2 {
18,
20,
18,
19,
5,
6,
7,
17,
37,
20,
21,
22,
23,
24,
24,
28,
29,
31,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 656, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B38004600000000000000000000000001600000003460
8000000000005801F400001E06100800000C1EE1DE2630C1B2C81608AC032572540483F0A0650F
384898BD3866D80B30B2E19791876108678600FBC987FCF8268E1000006000800100200000C001
000200000000000000'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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxami
de"
},
{
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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R<
/I>,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl
]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-t
rihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-[[3,5-bis(chloranyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-6
-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-(3,5-dichlorobenzyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydrox
y-6-methylol-tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20Cl2N2O6S/c22-11-3-9(4-12(23)6-11)7-24-20(30
)10-1-2-15-13(5-10)25-21(32-15)19-18(29)17(28)16(27)14(8-26)31-19/h1-6,14,16-1
9,26-29H,7-8H2,(H,24,30)/t14-,16+,17+,18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVGFUIFEXBGODM-QFACEVIFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.0419129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20Cl2N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)Cl)N=C(S2)C4C(C(C(C(O
4)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=C1C(=O)NCC3=CC(=CC(=C3)Cl)Cl)N=C(S2)[C@H]4[C@@H
]([C@H]([C@H]([C@H](O4)CO)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 16, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.0419129"
}
},
count {
heavy-atom 32,
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
}
}
}