PC-Compounds ::= {
{
id {
id cid 46947972
},
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
},
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,
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,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
23,
17,
19,
14,
15,
11,
35,
12,
36,
13,
37,
16,
38,
20,
17,
18,
20,
21,
40,
12,
13,
28,
14,
29,
15,
30,
16,
31,
17,
32,
33,
34,
19,
20,
39,
22,
41,
42,
23,
24,
25,
26,
43,
27,
44,
27,
45,
46
},
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 12,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 17,
bottom 13,
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,
45,
46
},
conformers {
{
x {
{ 35488, 10, -4 },
{ 346, 10, -2 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 63513, 10, -4 },
{ 5078, 10, -3 },
{ 495, 10, -2 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4769, 10, -3 },
{ 3769, 10, -3 },
{ 53568, 10, -4 },
{ 55378, 10, -4 },
{ 51311, 10, -4 },
{ 41366, 10, -4 },
{ 57189, 10, -4 },
{ 37298, 10, -4 },
{ 53121, 10, -4 },
{ 43176, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 50051, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 25369, 10, -4 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 34046, 10, -4 },
{ 43334, 10, -4 },
{ 60518, 10, -4 },
{ 59685, 10, -4 },
{ 63355, 10, -4 },
{ 31132, 10, -4 },
{ 56766, 10, -4 },
{ 40654, 10, -4 }
},
y {
{ -3029, 10, -3 },
{ 6627, 10, -4 },
{ 27505, 10, -4 },
{ 42505, 10, -4 },
{ 52505, 10, -4 },
{ 22505, 10, -4 },
{ 37505, 10, -4 },
{ -9928, 10, -4 },
{ 6627, 10, -4 },
{ -20109, 10, -4 },
{ 37505, 10, -4 },
{ 42505, 10, -4 },
{ 27505, 10, -4 },
{ 37505, 10, -4 },
{ 22505, 10, -4 },
{ 42505, 10, -4 },
{ 12505, 10, -4 },
{ -2883, 10, -4 },
{ -2883, 10, -4 },
{ -10973, 10, -4 },
{ -28199, 10, -4 },
{ -37334, 10, -4 },
{ -3838, 10, -3 },
{ -45424, 10, -4 },
{ -47515, 10, -4 },
{ -5456, 10, -3 },
{ -55605, 10, -4 },
{ 43705, 10, -4 },
{ 45605, 10, -4 },
{ 21305, 10, -4 },
{ 34405, 10, -4 },
{ 18255, 10, -4 },
{ 47255, 10, -4 },
{ 47255, 10, -4 },
{ 48705, 10, -4 },
{ 55605, 10, -4 },
{ 25605, 10, -4 },
{ 40605, 10, -4 },
{ -7899, 10, -4 },
{ -20757, 10, -4 },
{ -31666, 10, -4 },
{ -23739, 10, -4 },
{ -44776, 10, -4 },
{ -48163, 10, -4 },
{ -59576, 10, -4 },
{ -61269, 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
},
aid1 {
2,
2,
9,
9,
11,
12,
13,
14,
15,
18,
22,
22,
23,
24,
25,
26
},
aid2 {
17,
19,
17,
18,
4,
5,
6,
16,
32,
19,
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 { 518, 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 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 '00000371E07B38004400000000000000000000000001600000003440
0000000000000001C000001E06100800000C1EE5DE26B08192C81608AC032572540482F0A0670F
38088895B826C80B7022A19331976008678600BB8887F0F0260E00000000000100000000000000
020000000000000000'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,3R,4S,5R,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]thiazole-4-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,3R,4S,5R,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)-2-oxanyl]-4-thiazolecarboxamide"
},
{
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,3R,
4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,
3-thiazole-4-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-[(2-chlorophenyl)methyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-4-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,3R,4S,5R,6R)-6-(hydroxym
ethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-thiazole-4-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-
methylol-tetrahydropyran-2-yl]thiazole-4-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/C17H19ClN2O6S/c18-9-4-2-1-3-8(9)5-19-16(25)10-7-2
7-17(20-10)15-14(24)13(23)12(22)11(6-21)26-15/h1-4,7,11-15,21-24H,5-6H2,(H,19,
25)/t11-,12+,13+,14-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HXXWWUXFRNIHDI-GZBLMMOJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "414.0652352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19ClN2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.9"
},
{
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=C(C(=C1)CNC(=O)C2=CSC(=N2)C3C(C(C(C(O3)CO)O)O)O)Cl"
},
{
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=C(C(=C1)CNC(=O)C2=CSC(=N2)[C@H]3[C@@H]([C@H]([C@H]([
C@H](O3)CO)O)O)O)Cl"
},
{
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 "414.0652352"
}
},
count {
heavy-atom 27,
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
}
}
}