PC-Compounds ::= {
{
id {
id cid 46948282
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29
},
aid2 {
27,
28,
15,
17,
11,
13,
10,
37,
14,
38,
22,
15,
16,
22,
23,
44,
11,
12,
30,
14,
31,
13,
32,
33,
15,
34,
35,
36,
17,
18,
19,
20,
39,
21,
40,
21,
22,
41,
24,
42,
43,
25,
26,
28,
45,
27,
46,
29,
29,
47
},
order {
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,
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 10,
above 5,
top 12,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 10,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 15,
bottom 12,
below 34,
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 {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 107404, 10, -4 },
{ 129118, 10, -4 },
{ 146719, 10, -4 },
{ 145674, 10, -4 },
{ 71962, 10, -4 },
{ 107404, 10, -4 },
{ 63301, 10, -4 },
{ 138629, 10, -4 },
{ 138629, 10, -4 },
{ 129118, 10, -4 },
{ 123241, 10, -4 },
{ 146719, 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 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 137659, 10, -4 },
{ 137659, 10, -4 },
{ 123749, 10, -4 },
{ 13164, 10, -3 },
{ 119382, 10, -4 },
{ 149437, 10, -4 },
{ 152679, 10, -4 },
{ 146071, 10, -4 },
{ 15069, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 7766, 10, -4 },
{ -22234, 10, -4 },
{ -10281, 10, -4 },
{ 5856, 10, -4 },
{ -13112, 10, -4 },
{ 18589, 10, -4 },
{ 17766, 10, -4 },
{ 5814, 10, -4 },
{ 2766, 10, -4 },
{ -7234, 10, -4 },
{ 2766, 10, -4 },
{ -10324, 10, -4 },
{ -2234, 10, -4 },
{ 8644, 10, -4 },
{ -2234, 10, -4 },
{ 2766, 10, -4 },
{ -7234, 10, -4 },
{ 7766, 10, -4 },
{ -12234, 10, -4 },
{ 2766, 10, -4 },
{ -7234, 10, -4 },
{ 7766, 10, -4 },
{ 7766, 10, -4 },
{ 2766, 10, -4 },
{ -7234, 10, -4 },
{ 7766, 10, -4 },
{ 2766, 10, -4 },
{ -12234, 10, -4 },
{ -7234, 10, -4 },
{ -13357, 10, -4 },
{ 889, 10, -3 },
{ -13424, 10, -4 },
{ -15988, 10, -4 },
{ 534, 10, -3 },
{ 3072, 10, -4 },
{ 10353, 10, -4 },
{ -19278, 10, -4 },
{ 22234, 10, -4 },
{ 13966, 10, -4 },
{ -18434, 10, -4 },
{ -10334, 10, -4 },
{ 12516, 10, -4 },
{ 12516, 10, -4 },
{ -3434, 10, -4 },
{ -10334, 10, -4 },
{ 13966, 10, -4 },
{ -10334, 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 {
3,
3,
8,
8,
10,
11,
13,
16,
16,
17,
18,
19,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
15,
17,
15,
16,
5,
14,
34,
17,
18,
19,
20,
21,
21,
25,
26,
28,
27,
29,
29
}
}
}
}
}
},
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 { 579, 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 '00000371E07B38004600000000000000000000000001624000003060
0000000000005801F400001E06100800000C1EE1DE2630C1B2C81608AC032572540483F0A0650F
384898BD3866D80B30B2E19791876108658600FBC987BCF8068E1000006000800100200000C001
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,4S,5R)-4-hydroxy-5-(
hydroxymethyl)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-[(3,5-dichlorophenyl)methyl]-2-[(2R,4S,5R)-4-hydroxy-5-(
hydroxymethyl)-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-[(3,5-dichlorophenyl)methyl]-2-[(2R,4S<
/I>,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-benzothiazole-5-car
boxamide"
},
{
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,4S,5R)-4-hydroxy-5-(
hydroxymethyl)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-[[3,5-bis(chloranyl)phenyl]methyl]-2-[(2R,4S,5R)-5-(hydr
oxymethyl)-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-(3,5-dichlorobenzyl)-2-[(2R,4S,5R)-4-hydroxy-5-methylol-
tetrahydrofuran-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/C20H18Cl2N2O4S/c21-12-3-10(4-13(22)6-12)8-23-19(2
7)11-1-2-18-14(5-11)24-20(29-18)16-7-15(26)17(9-25)28-16/h1-6,15-17,25-26H,7-9
H2,(H,23,27)/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 "BRRYXCQSVCPTLQ-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 { 36, 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 "452.0364336"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18Cl2N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.3"
},
{
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(=C4)Cl)Cl)C
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[C@@H]([C@H](O[C@H]1C2=NC3=C(S2)C=CC(=C3)C(=O)NCC4=CC(=C
C(=C4)Cl)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 "452.0364336"
}
},
count {
heavy-atom 29,
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
}
}
}