PC-Compounds ::= {
{
id {
id cid 49789167
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
28,
17,
19,
14,
15,
11,
38,
12,
39,
13,
40,
16,
41,
24,
17,
18,
24,
25,
45,
12,
13,
31,
14,
32,
15,
33,
16,
34,
17,
35,
36,
37,
19,
20,
21,
22,
42,
23,
43,
23,
24,
44,
26,
27,
28,
46,
29,
47,
30,
30,
48,
49
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 12,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 17,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 90084, 10, -4 },
{ 11092, 10, -3 },
{ 12592, 10, -3 },
{ 13592, 10, -3 },
{ 10592, 10, -3 },
{ 12092, 10, -3 },
{ 54641, 10, -4 },
{ 90084, 10, -4 },
{ 45981, 10, -4 },
{ 12092, 10, -3 },
{ 12592, 10, -3 },
{ 11092, 10, -3 },
{ 12092, 10, -3 },
{ 10592, 10, -3 },
{ 12592, 10, -3 },
{ 9592, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 11782, 10, -3 },
{ 12902, 10, -3 },
{ 10472, 10, -3 },
{ 11782, 10, -3 },
{ 10167, 10, -3 },
{ 13067, 10, -3 },
{ 13067, 10, -3 },
{ 13212, 10, -3 },
{ 13902, 10, -3 },
{ 10902, 10, -3 },
{ 12402, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 33175, 10, -4 },
{ -9872, 10, -4 },
{ -10485, 10, -4 },
{ 15496, 10, -4 },
{ -1825, 10, -4 },
{ 15496, 10, -4 },
{ -27806, 10, -4 },
{ 18175, 10, -4 },
{ 6222, 10, -4 },
{ 3175, 10, -4 },
{ 6835, 10, -4 },
{ -1825, 10, -4 },
{ 6835, 10, -4 },
{ -10485, 10, -4 },
{ -1825, 10, -4 },
{ -19145, 10, -4 },
{ -1825, 10, -4 },
{ 3175, 10, -4 },
{ -6825, 10, -4 },
{ 8175, 10, -4 },
{ -11825, 10, -4 },
{ 3175, 10, -4 },
{ -6825, 10, -4 },
{ 8175, 10, -4 },
{ 8175, 10, -4 },
{ 18175, 10, -4 },
{ 3175, 10, -4 },
{ 23175, 10, -4 },
{ 8175, 10, -4 },
{ 18175, 10, -4 },
{ 12205, 10, -4 },
{ -7194, 10, -4 },
{ 6835, 10, -4 },
{ -15855, 10, -4 },
{ -9186, 10, -4 },
{ -23131, 10, -4 },
{ -1516, 10, -3 },
{ 15496, 10, -4 },
{ -7194, 10, -4 },
{ 20865, 10, -4 },
{ -33175, 10, -4 },
{ 14375, 10, -4 },
{ -18025, 10, -4 },
{ -9925, 10, -4 },
{ -3025, 10, -4 },
{ 21275, 10, -4 },
{ -3025, 10, -4 },
{ 5075, 10, -4 },
{ 21275, 10, -4 }
},
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 {
2,
2,
9,
9,
11,
12,
13,
14,
15,
18,
18,
19,
20,
21,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
17,
19,
17,
18,
4,
5,
6,
16,
35,
19,
20,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 618, 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 4
},
{
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 '00000371E07B38004400000000000000000000000001600000003460
8000000000005801F400001E06100800000C1EA1DE2230C1B2C81608AC032572540483F0A0650F
3848983D3066D80B30B2E19791876108679400FBC987FCF8268E10000040020001002000008004
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-chlorophenyl)-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-(3-chlorophenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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-chlorophenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzot
hiazole-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-chlorophenyl)-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 "N-(3-chlorophenyl)-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-chlorophenyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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/C20H19ClN2O6S/c21-10-2-1-3-11(7-10)22-19(28)9-4-5
-14-12(6-9)23-20(30-14)18-17(27)16(26)15(25)13(8-24)29-18/h1-7,13,15-18,24-27H
,8H2,(H,22,28)/t13-,15+,16+,17-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XGQFTZKRHRMLPE-PLLDYVMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "450.0652352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19ClN2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)Cl)NC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)C
O)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=CC(=CC(=C1)Cl)NC(=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 { 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 "450.0652352"
}
},
count {
heavy-atom 30,
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
}
}
}