PC-Compounds ::= {
{
id {
id cid 67398014
},
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,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
14,
15,
25,
29,
11,
17,
12,
18,
13,
19,
14,
16,
17,
18,
19,
25,
30,
12,
13,
35,
14,
36,
15,
37,
38,
39,
40,
20,
21,
22,
23,
24,
25,
26,
27,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
28,
51,
28,
52,
53,
30,
31,
32,
33,
54,
34,
55,
34,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 13,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 11,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 6,
below 38,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 97619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 47619, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 37619, 10, -4 },
{ 97619, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 70719, 10, -4 },
{ 59519, 10, -4 },
{ 83819, 10, -4 },
{ 61419, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 80719, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 37619, 10, -4 },
{ 31419, 10, -4 },
{ 37619, 10, -4 },
{ 102988, 10, -4 },
{ 100719, 10, -4 },
{ 92249, 10, -4 },
{ 64519, 10, -4 },
{ 88819, 10, -4 },
{ 80719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -366, 10, -3 },
{ -21594, 10, -4 },
{ 2232, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ -1232, 10, -3 },
{ 30981, 10, -4 },
{ 2232, 10, -3 },
{ 1366, 10, -3 },
{ -37688, 10, -4 },
{ 1366, 10, -3 },
{ 5, 10, -1 },
{ 1366, 10, -3 },
{ -366, 10, -3 },
{ 5, 10, -1 },
{ -20981, 10, -4 },
{ 30981, 10, -4 },
{ 1366, 10, -3 },
{ 2232, 10, -3 },
{ -29641, 10, -4 },
{ -20981, 10, -4 },
{ 39641, 10, -4 },
{ 1366, 10, -3 },
{ 30981, 10, -4 },
{ -29641, 10, -4 },
{ -38301, 10, -4 },
{ -29641, 10, -4 },
{ -38301, 10, -4 },
{ -24641, 10, -4 },
{ -34641, 10, -4 },
{ -19641, 10, -4 },
{ -39641, 10, -4 },
{ -24641, 10, -4 },
{ -34641, 10, -4 },
{ 1903, 10, -3 },
{ 10369, 10, -4 },
{ 1366, 10, -3 },
{ -366, 10, -3 },
{ 1015, 10, -4 },
{ 8985, 10, -4 },
{ -15611, 10, -4 },
{ 42741, 10, -4 },
{ 4501, 10, -3 },
{ 36541, 10, -4 },
{ 1986, 10, -3 },
{ 1366, 10, -3 },
{ 746, 10, -3 },
{ 27881, 10, -4 },
{ 3635, 10, -3 },
{ 34081, 10, -4 },
{ -43671, 10, -4 },
{ -29641, 10, -4 },
{ -43671, 10, -4 },
{ -13441, 10, -4 },
{ -45841, 10, -4 },
{ -21541, 10, -4 },
{ -37741, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
10,
10,
11,
12,
13,
14,
16,
16,
20,
21,
26,
27,
29,
29,
30,
31,
32,
33
},
aid2 {
25,
29,
25,
30,
3,
4,
5,
6,
20,
21,
26,
27,
28,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 753, 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 10
},
{
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 0
},
{
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 9
},
{
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 '00000371E07A38006000000000000000000000000001600000003460
8000000000005801F400001E04000000000C1CA5DE02B2CFB2081408AC0324F24C0083F8A0612A
3848983C366C980D26A2E4B19B863828E7C011EAE807D0C0200E00000000000801000000000000
100200000000000000'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 "[(3S,4S,5R,6S)-4,5-diacetoxy-6-[2-(1,3-benzothiazol-2-yl)p
henoxy]tetrahydrothiopyran-3-yl] acetate"
},
{
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 "acetic acid
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-thianyl
] ester"
},
{
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 "[(3S,4S,5R,6S)-4,5-diacetyloxy
-6-[2-(1,3-benzothiazol-2-yl)phenoxy]thian-3-yl] acetate"
},
{
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 "[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl
)phenoxy]thian-3-yl] acetate"
},
{
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 "[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(1,3-benzothiazol-2-yl
)phenoxy]thian-3-yl] ethanoate"
},
{
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 "acetic acid
[(3S,4S,5R,6S)-4,5-diacetoxy-6-[2-(1,3-benzothiazol-2-yl)phenoxy]tetrahydroth
iopyran-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H23NO7S2/c1-13(26)29-19-12-33-24(22(31-15(3)28
)21(19)30-14(2)27)32-18-10-6-4-8-16(18)23-25-17-9-5-7-11-20(17)34-23/h4-11,19,
21-22,24H,12H2,1-3H3/t19-,21+,22-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TWNNXWWRVPPEHR-SPHCQZIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "501.09159442"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23NO7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CSC(C(C1OC(=O)C)OC(=O)C)OC2=CC=CC=C2C3=NC4=CC=CC=
C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O[C@@H]1CS[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=CC
=CC=C2C3=NC4=CC=CC=C4S3"
},
{
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 { 155, 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 "501.09159442"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}