PC-Compounds ::= {
{
id {
id cid 49789884
},
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 {
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26
},
aid2 {
18,
22,
16,
17,
13,
40,
14,
41,
15,
42,
19,
46,
20,
10,
20,
37,
18,
21,
11,
12,
27,
12,
28,
29,
30,
31,
14,
15,
32,
16,
33,
17,
34,
18,
35,
19,
36,
38,
39,
23,
22,
24,
25,
24,
26,
43,
26,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 15,
bottom 14,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 17,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 18,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 36,
parity clockwise,
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 {
{ 82764, 10, -4 },
{ 1036, 10, -2 },
{ 1186, 10, -2 },
{ 986, 10, -2 },
{ 1286, 10, -2 },
{ 1136, 10, -2 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 82764, 10, -4 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 1136, 10, -2 },
{ 1036, 10, -2 },
{ 1186, 10, -2 },
{ 986, 10, -2 },
{ 1136, 10, -2 },
{ 886, 10, -2 },
{ 1186, 10, -2 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 28395, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 1105, 10, -2 },
{ 974, 10, -2 },
{ 1217, 10, -2 },
{ 9435, 10, -3 },
{ 1105, 10, -2 },
{ 3866, 10, -3 },
{ 123349, 10, -4 },
{ 123349, 10, -4 },
{ 1248, 10, -2 },
{ 1017, 10, -2 },
{ 1317, 10, -2 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 50611, 10, -4 },
{ 1167, 10, -2 }
},
y {
{ -3717, 10, -4 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ 2433, 10, -3 },
{ 933, 10, -3 },
{ 12377, 10, -4 },
{ 1433, 10, -3 },
{ 2299, 10, -3 },
{ 1433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 1433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 933, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ 8341, 10, -4 },
{ 26976, 10, -4 },
{ 26976, 10, -4 },
{ 16451, 10, -4 },
{ 8224, 10, -4 },
{ 1836, 10, -3 },
{ 1299, 10, -3 },
{ 9699, 10, -4 },
{ -3031, 10, -4 },
{ -9699, 10, -4 },
{ 313, 10, -3 },
{ -16976, 10, -4 },
{ -9005, 10, -4 },
{ 21651, 10, -4 },
{ 2702, 10, -3 },
{ -1039, 10, -4 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ -377, 10, -3 },
{ -2702, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
13,
14,
15,
16,
17,
21,
21,
22,
23,
23,
25
},
aid2 {
18,
22,
18,
21,
3,
4,
5,
35,
19,
22,
24,
25,
24,
26,
26
}
}
}
}
}
},
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 { 535, 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 '00000371E07B38004000000000000000000018000001600000003440
0000000000005801F000001E04100800000C3CE1DE0630C1B2C81608AC032572540483F0A0650A
384898BD3864D80B30B2E09591876108679600FBC987FCF8268E10000040000001002000008000
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-cyclopropyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)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-cyclopropyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)-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-cyclopropyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazo
le-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-cyclopropyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)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-cyclopropyl-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-cyclopropyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methy
lol-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/C17H20N2O6S/c20-6-10-12(21)13(22)14(23)15(25-10)1
7-19-9-5-7(1-4-11(9)26-17)16(24)18-8-2-3-8/h1,4-5,8,10,12-15,20-23H,2-3,6H2,(H
,18,24)/t10-,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 "JSJMQLCVFIZNAC-BGNCJLHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "380.10420754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C(C(O4)CO)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 "C1CC1NC(=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 "380.10420754"
}
},
count {
heavy-atom 26,
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
}
}
}