PC-Compounds ::= {
{
id {
id cid 49795470
},
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,
55
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
16,
18,
13,
14,
10,
39,
11,
40,
12,
41,
15,
42,
23,
16,
17,
23,
24,
26,
11,
12,
32,
13,
33,
14,
34,
15,
35,
16,
36,
37,
38,
18,
19,
20,
21,
43,
22,
44,
22,
23,
45,
25,
46,
47,
27,
28,
48,
49,
50,
29,
51,
30,
52,
31,
53,
31,
54,
55
},
order {
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 13,
bottom 10,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 12,
below 36,
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,
55
},
conformers {
{
x {
{ 98744, 10, -4 },
{ 11958, 10, -3 },
{ 13458, 10, -3 },
{ 14458, 10, -3 },
{ 11458, 10, -3 },
{ 12958, 10, -3 },
{ 63301, 10, -4 },
{ 98744, 10, -4 },
{ 54641, 10, -4 },
{ 12958, 10, -3 },
{ 13458, 10, -3 },
{ 11958, 10, -3 },
{ 12958, 10, -3 },
{ 11458, 10, -3 },
{ 13458, 10, -3 },
{ 10458, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 12648, 10, -3 },
{ 13768, 10, -3 },
{ 11338, 10, -3 },
{ 12648, 10, -3 },
{ 11033, 10, -3 },
{ 13933, 10, -3 },
{ 13933, 10, -3 },
{ 14078, 10, -3 },
{ 14768, 10, -3 },
{ 11768, 10, -3 },
{ 13268, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -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 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ 1433, 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 },
{ 1908, 10, -3 },
{ 1908, 10, -3 },
{ -67, 10, -3 },
{ -687, 10, -3 },
{ -67, 10, -3 },
{ -377, 10, -3 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ 1243, 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 {
1,
1,
8,
8,
10,
11,
12,
13,
14,
17,
17,
18,
19,
20,
21,
25,
25,
27,
28,
29,
30
},
aid2 {
16,
18,
16,
17,
3,
4,
5,
15,
36,
18,
19,
20,
21,
22,
22,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 621, 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 4
},
{
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 '00000371E07B38004000000000000000000000000001600000003460
8000000000005801F400001E04000800000C1CE1DE0632C1B3081608AC032572540483F0A0650A
3848983D3864D80B30B2E09591876108678600FBC987FCF8268E10000040000001002000008000
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-benzyl-N-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
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-methyl-N-(phenylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihyd
roxy-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-benzyl-N-methyl-2-[(2R,3R,4<
I>S,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-benzyl-N-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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 "2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-N-methyl-N-(phenylmethyl)-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-benzyl-N-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-m
ethylol-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/C22H24N2O6S/c1-24(10-12-5-3-2-4-6-12)22(29)13-7-8
-16-14(9-13)23-21(31-16)20-19(28)18(27)17(26)15(11-25)30-20/h2-9,15,17-20,25-2
8H,10-11H2,1H3/t15-,17+,18+,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRASKNXEUVWHEB-DABHTEOTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.13550766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)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 "CN(CC1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)SC(=N3)[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 { 152, 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 "444.13550766"
}
},
count {
heavy-atom 31,
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
}
}
}