PC-Compounds ::= {
{
id {
id cid 49790096
},
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
},
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
24,
14,
16,
10,
12,
9,
36,
13,
37,
21,
14,
15,
21,
22,
41,
10,
11,
29,
13,
30,
12,
31,
32,
14,
33,
34,
35,
16,
17,
18,
19,
38,
20,
39,
20,
21,
40,
23,
42,
43,
24,
25,
26,
27,
44,
28,
45,
28,
46,
47
},
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 11,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 11,
below 33,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 98744, 10, -4 },
{ 120458, 10, -4 },
{ 138059, 10, -4 },
{ 137014, 10, -4 },
{ 63301, 10, -4 },
{ 98744, 10, -4 },
{ 54641, 10, -4 },
{ 129969, 10, -4 },
{ 129969, 10, -4 },
{ 120458, 10, -4 },
{ 11458, 10, -3 },
{ 138059, 10, -4 },
{ 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 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 128999, 10, -4 },
{ 128999, 10, -4 },
{ 115089, 10, -4 },
{ 12298, 10, -3 },
{ 110721, 10, -4 },
{ 140777, 10, -4 },
{ 144019, 10, -4 },
{ 137411, 10, -4 },
{ 14203, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -13712, 10, -4 },
{ -11759, 10, -4 },
{ 4378, 10, -4 },
{ -1459, 10, -3 },
{ 17111, 10, -4 },
{ 16288, 10, -4 },
{ 4336, 10, -4 },
{ 1288, 10, -4 },
{ -8712, 10, -4 },
{ 1288, 10, -4 },
{ -11802, 10, -4 },
{ -3712, 10, -4 },
{ 7166, 10, -4 },
{ -3712, 10, -4 },
{ 1288, 10, -4 },
{ -8712, 10, -4 },
{ 6288, 10, -4 },
{ -13712, 10, -4 },
{ 1288, 10, -4 },
{ -8712, 10, -4 },
{ 6288, 10, -4 },
{ 6288, 10, -4 },
{ 1288, 10, -4 },
{ -8712, 10, -4 },
{ 6288, 10, -4 },
{ -13712, 10, -4 },
{ 1288, 10, -4 },
{ -8712, 10, -4 },
{ -14835, 10, -4 },
{ 7412, 10, -4 },
{ -14902, 10, -4 },
{ -17466, 10, -4 },
{ 3862, 10, -4 },
{ 1594, 10, -4 },
{ 8875, 10, -4 },
{ -20756, 10, -4 },
{ 20756, 10, -4 },
{ 12488, 10, -4 },
{ -19912, 10, -4 },
{ -11812, 10, -4 },
{ -4912, 10, -4 },
{ 11038, 10, -4 },
{ 11038, 10, -4 },
{ 12488, 10, -4 },
{ -19912, 10, -4 },
{ 4388, 10, -4 },
{ -11812, 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,
10,
12,
15,
15,
16,
17,
18,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
16,
14,
15,
4,
13,
33,
16,
17,
18,
19,
20,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 556, 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 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 '00000371E07B38004400000000000000000000000001624000003060
0000000000005801F400001E06100800000C1EE1DE2630C1B2C81608AC032572540483F0A0650F
384898BD3866D80B30B2E19791876108658600FBC987BCF8068E10000040000101002000008000
020200000000000000'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-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydr
oxymethyl)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-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydr
oxymethyl)-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-[(2-chlorophenyl)methyl]-2-[(2R,4S,
5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-carboxa
mide"
},
{
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-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(hydr
oxymethyl)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-[(2-chlorophenyl)methyl]-2-[(2R,4S,5R)-5-(hydroxymethyl)
-4-oxidanyl-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-(2-chlorobenzyl)-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/C20H19ClN2O4S/c21-13-4-2-1-3-12(13)9-22-19(26)11-
5-6-18-14(7-11)23-20(28-18)16-8-15(25)17(10-24)27-16/h1-7,15-17,24-25H,8-10H2,
(H,22,26)/t15-,16+,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRSXRWGQRAKQEW-GVDBMIGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "418.0754060"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19ClN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.9"
},
{
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)NCC4=CC=CC=C4Cl)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)NCC4=CC=CC
=C4Cl)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 "418.0754060"
}
},
count {
heavy-atom 28,
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
}
}
}