PC-Compounds ::= {
{
id {
id cid 46942954
},
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,
48
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
17,
19,
14,
15,
11,
37,
12,
38,
13,
39,
16,
40,
20,
17,
18,
20,
21,
42,
22,
29,
12,
13,
30,
14,
31,
15,
32,
16,
33,
17,
34,
35,
36,
19,
20,
41,
22,
24,
23,
25,
27,
26,
43,
26,
44,
45,
28,
46,
29,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 15,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 13,
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,
48
},
conformers {
{
x {
{ 6529, 10, -3 },
{ 5348, 10, -3 },
{ 23644, 10, -4 },
{ 31779, 10, -4 },
{ 354, 10, -2 },
{ 61615, 10, -4 },
{ 5163, 10, -3 },
{ 522, 10, -2 },
{ 68951, 10, -4 },
{ 8655, 10, -3 },
{ 3359, 10, -3 },
{ 37657, 10, -4 },
{ 39467, 10, -4 },
{ 47602, 10, -4 },
{ 49413, 10, -4 },
{ 51669, 10, -4 },
{ 5529, 10, -3 },
{ 6029, 10, -3 },
{ 68381, 10, -4 },
{ 6029, 10, -3 },
{ 68951, 10, -4 },
{ 77611, 10, -4 },
{ 77611, 10, -4 },
{ 6029, 10, -3 },
{ 68951, 10, -4 },
{ 6029, 10, -3 },
{ 8655, 10, -3 },
{ 95611, 10, -4 },
{ 95611, 10, -4 },
{ 29945, 10, -4 },
{ 40179, 10, -4 },
{ 33301, 10, -4 },
{ 53768, 10, -4 },
{ 57866, 10, -4 },
{ 45654, 10, -4 },
{ 52102, 10, -4 },
{ 2, 10, 0 },
{ 34301, 10, -4 },
{ 29234, 10, -4 },
{ 64136, 10, -4 },
{ 74277, 10, -4 },
{ 7432, 10, -3 },
{ 54921, 10, -4 },
{ 68951, 10, -4 },
{ 54921, 10, -4 },
{ 86479, 10, -4 },
{ 100968, 10, -4 },
{ 100968, 10, -4 }
},
y {
{ -9787, 10, -4 },
{ -27013, 10, -4 },
{ -23877, 10, -4 },
{ -42148, 10, -4 },
{ -7697, 10, -4 },
{ -45284, 10, -4 },
{ 20601, 10, -4 },
{ -277, 10, -4 },
{ 20601, 10, -4 },
{ 30255, 10, -4 },
{ -24922, 10, -4 },
{ -34058, 10, -4 },
{ -16832, 10, -4 },
{ -35103, 10, -4 },
{ -17877, 10, -4 },
{ -44238, 10, -4 },
{ -9787, 10, -4 },
{ 5601, 10, -4 },
{ -277, 10, -4 },
{ 15601, 10, -4 },
{ 30601, 10, -4 },
{ 35601, 10, -4 },
{ 45601, 10, -4 },
{ 35601, 10, -4 },
{ 50601, 10, -4 },
{ 45601, 10, -4 },
{ 50948, 10, -4 },
{ 45809, 10, -4 },
{ 35393, 10, -4 },
{ -29938, 10, -4 },
{ -39722, 10, -4 },
{ -16184, 10, -4 },
{ -35751, 10, -4 },
{ -18766, 10, -4 },
{ -45738, 10, -4 },
{ -50423, 10, -4 },
{ -28893, 10, -4 },
{ -47812, 10, -4 },
{ -7049, 10, -4 },
{ -50948, 10, -4 },
{ 1639, 10, -4 },
{ 17501, 10, -4 },
{ 32501, 10, -4 },
{ 56801, 10, -4 },
{ 48701, 10, -4 },
{ 57147, 10, -4 },
{ 4893, 10, -3 },
{ 32272, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
10,
10,
11,
12,
13,
14,
15,
18,
21,
21,
22,
23,
23,
24,
25,
27,
28
},
aid2 {
17,
19,
17,
18,
22,
29,
3,
4,
5,
16,
34,
19,
22,
24,
23,
25,
27,
26,
26,
28,
29
}
}
}
}
}
},
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 { 586, 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 9
},
{
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 '00000371E07B38004000000000000000000000000001600000003C48
80000000000000B1FC00001E04100800000C1CE5DE06BCC1F2C81608AC033577540482F0A0771A
3808D835B874D80B70E2E091B1976008679400FBC887F0F0A60E00000040000200200000008000
040040000000000000'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-(8-quinolyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hyd
roxymethyl)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-(8-quinolinyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)-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-quinolin-8-yl-2-[(2R,3R,4S,5
R,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-quinolin-8-yl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)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 "2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-N-quinolin-8-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-(8-quinolyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-meth
ylol-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/C19H19N3O6S/c23-7-12-14(24)15(25)16(26)17(28-12)1
9-22-11(8-29-19)18(27)21-10-5-1-3-9-4-2-6-20-13(9)10/h1-6,8,12,14-17,23-26H,7H
2,(H,21,27)/t12-,14+,15+,16-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDCZUIVNMFNROD-UVLCOCDESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "417.09945651"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C(=C1)NC(=O)C3=CSC(=N3)C4C(C(C(C(O4)CO)O)O)O)N=CC
=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C(=C1)NC(=O)C3=CSC(=N3)[C@H]4[C@@H]([C@H]([C@H]([
C@H](O4)CO)O)O)O)N=CC=C2"
},
{
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 { 173, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.09945651"
}
},
count {
heavy-atom 29,
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
}
}
}