PC-Compounds ::= {
{
id {
id cid 49786646
},
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
},
element {
cl,
s,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
25,
14,
16,
11,
12,
9,
35,
13,
36,
21,
14,
15,
21,
22,
40,
10,
11,
28,
12,
29,
30,
13,
31,
14,
32,
33,
34,
16,
17,
18,
19,
37,
20,
38,
20,
21,
39,
23,
24,
25,
41,
26,
42,
27,
27,
43,
44
},
order {
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 10,
below 32,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 90084, 10, -4 },
{ 111798, 10, -4 },
{ 129399, 10, -4 },
{ 128353, 10, -4 },
{ 54641, 10, -4 },
{ 90084, 10, -4 },
{ 45981, 10, -4 },
{ 121308, 10, -4 },
{ 111798, 10, -4 },
{ 121308, 10, -4 },
{ 10592, 10, -3 },
{ 129399, 10, -4 },
{ 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 },
{ 126833, 10, -4 },
{ 106429, 10, -4 },
{ 11432, 10, -3 },
{ 120339, 10, -4 },
{ 102061, 10, -4 },
{ 132117, 10, -4 },
{ 135358, 10, -4 },
{ 128751, 10, -4 },
{ 133369, 10, -4 },
{ 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 {
{ 26022, 10, -4 },
{ -17025, 10, -4 },
{ -888, 10, -4 },
{ -19856, 10, -4 },
{ 11845, 10, -4 },
{ 11022, 10, -4 },
{ -931, 10, -4 },
{ -3978, 10, -4 },
{ -13978, 10, -4 },
{ -17068, 10, -4 },
{ -3978, 10, -4 },
{ -8978, 10, -4 },
{ 19, 10, -2 },
{ -8978, 10, -4 },
{ -3978, 10, -4 },
{ -13978, 10, -4 },
{ 1022, 10, -4 },
{ -18978, 10, -4 },
{ -3978, 10, -4 },
{ -13978, 10, -4 },
{ 1022, 10, -4 },
{ 1022, 10, -4 },
{ 11022, 10, -4 },
{ -3978, 10, -4 },
{ 16022, 10, -4 },
{ 1022, 10, -4 },
{ 11022, 10, -4 },
{ -11163, 10, -4 },
{ -20168, 10, -4 },
{ -22732, 10, -4 },
{ 2146, 10, -4 },
{ -1404, 10, -4 },
{ -3673, 10, -4 },
{ 3609, 10, -4 },
{ -26022, 10, -4 },
{ 15489, 10, -4 },
{ 7222, 10, -4 },
{ -25178, 10, -4 },
{ -17078, 10, -4 },
{ -10178, 10, -4 },
{ 14122, 10, -4 },
{ -10178, 10, -4 },
{ -2078, 10, -4 },
{ 14122, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
9,
11,
12,
15,
15,
16,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
14,
16,
14,
15,
4,
13,
32,
16,
17,
18,
19,
20,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 542, 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 6
},
{
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 3
},
{
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 '00000371E07B38004400000000000000000000000001624000003060
0000000000005801F400001E06100800000C1EA1DE2230C1B2C81608AC032572540483F0A0650F
3848983D3066D80B30B2E19791876108659400FBC987BCF8068E10000040020001002000008004
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,4S,5R)-4-hydroxy-5-(hydroxymethy
l)tetrahydrofuran-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,4S,5R)-4-hydroxy-5-(hydroxymethy
l)-2-oxolanyl]-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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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-chlorophenyl)-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethy
l)oxolan-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,4S,5R)-5-(hydroxymethyl)-4-oxida
nyl-oxolan-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,4S,5R)-4-hydroxy-5-methylol-tetr
ahydrofuran-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/C19H17ClN2O4S/c20-11-2-1-3-12(7-11)21-18(25)10-4-
5-17-13(6-10)22-19(27-17)15-8-14(24)16(9-23)26-15/h1-7,14-16,23-24H,8-9H2,(H,2
1,25)/t14-,15+,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OIWMYSVWSXBOJX-ARFHVFGLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "404.0597559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17ClN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC=C4)Cl)CO)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[C@@H]([C@H](O[C@H]1C2=NC3=C(S2)C=CC(=C3)C(=O)NC4=CC(=CC
=C4)Cl)CO)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 { 12, 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 "404.0597559"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}