PC-Compounds ::= {
{
id {
id cid 55942555
},
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
},
element {
s,
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,
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,
1,
1,
2,
2,
3,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
28,
29,
30,
30,
31,
32,
32,
33,
33,
33
},
aid2 {
4,
5,
9,
17,
18,
28,
16,
26,
32,
29,
32,
25,
33,
12,
36,
16,
18,
43,
18,
21,
13,
16,
34,
14,
15,
35,
37,
38,
39,
40,
41,
42,
19,
20,
23,
44,
24,
45,
22,
28,
27,
30,
25,
46,
25,
47,
27,
29,
48,
49,
31,
31,
50,
51,
52,
53,
54,
55,
56
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 16,
below 34,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 65659, 10, -4 },
{ 11225, 10, -3 },
{ 95494, 10, -4 },
{ 64613, 10, -4 },
{ 66704, 10, -4 },
{ 15852, 10, -3 },
{ 15852, 10, -3 },
{ 25878, 10, -4 },
{ 75604, 10, -4 },
{ 97305, 10, -4 },
{ 113941, 10, -4 },
{ 81482, 10, -4 },
{ 77414, 10, -4 },
{ 67469, 10, -4 },
{ 83292, 10, -4 },
{ 91427, 10, -4 },
{ 55714, 10, -4 },
{ 10725, 10, -3 },
{ 49836, 10, -4 },
{ 51646, 10, -4 },
{ 123077, 10, -4 },
{ 131737, 10, -4 },
{ 3989, 10, -3 },
{ 41701, 10, -4 },
{ 35823, 10, -4 },
{ 149058, 10, -4 },
{ 140397, 10, -4 },
{ 122032, 10, -4 },
{ 149058, 10, -4 },
{ 131737, 10, -4 },
{ 140397, 10, -4 },
{ 164356, 10, -4 },
{ 2, 10, 0 },
{ 84004, 10, -4 },
{ 7377, 10, -3 },
{ 78126, 10, -4 },
{ 66821, 10, -4 },
{ 61303, 10, -4 },
{ 68117, 10, -4 },
{ 78276, 10, -4 },
{ 86937, 10, -4 },
{ 88308, 10, -4 },
{ 94783, 10, -4 },
{ 52357, 10, -4 },
{ 5529, 10, -3 },
{ 36246, 10, -4 },
{ 39179, 10, -4 },
{ 140397, 10, -4 },
{ 126639, 10, -4 },
{ 126368, 10, -4 },
{ 140397, 10, -4 },
{ 168965, 10, -4 },
{ 168965, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ 13232, 10, -4 },
{ 8847, 10, -4 },
{ 16368, 10, -4 },
{ 23177, 10, -4 },
{ 3286, 10, -4 },
{ -513, 10, -3 },
{ -21224, 10, -4 },
{ 9051, 10, -4 },
{ 14277, 10, -4 },
{ -858, 10, -4 },
{ -7244, 10, -4 },
{ 6187, 10, -4 },
{ -2949, 10, -4 },
{ -3994, 10, -4 },
{ -11039, 10, -4 },
{ 7232, 10, -4 },
{ 12186, 10, -4 },
{ 187, 10, -4 },
{ 20277, 10, -4 },
{ 3051, 10, -4 },
{ -3177, 10, -4 },
{ -8177, 10, -4 },
{ 19231, 10, -4 },
{ 2006, 10, -4 },
{ 10096, 10, -4 },
{ -8177, 10, -4 },
{ -3177, 10, -4 },
{ 6768, 10, -4 },
{ -18177, 10, -4 },
{ -18177, 10, -4 },
{ -23177, 10, -4 },
{ -13177, 10, -4 },
{ 17141, 10, -4 },
{ 11851, 10, -4 },
{ 2067, 10, -4 },
{ 19941, 10, -4 },
{ 2172, 10, -4 },
{ -4642, 10, -4 },
{ -1016, 10, -3 },
{ -14683, 10, -4 },
{ -16055, 10, -4 },
{ -7395, 10, -4 },
{ -6522, 10, -4 },
{ 25941, 10, -4 },
{ -1965, 10, -4 },
{ 24247, 10, -4 },
{ -3658, 10, -4 },
{ 3023, 10, -4 },
{ 10917, 10, -4 },
{ -21277, 10, -4 },
{ -29377, 10, -4 },
{ -17324, 10, -4 },
{ -903, 10, -3 },
{ 20785, 10, -4 },
{ 22157, 10, -4 },
{ 13496, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
12,
17,
17,
19,
20,
21,
22,
22,
23,
24,
26,
26,
29,
30
},
aid2 {
18,
28,
18,
21,
9,
19,
20,
23,
24,
28,
27,
30,
25,
25,
27,
29,
31,
31
}
}
}
}
}
},
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 { 769, 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 2
},
{
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 8
},
{
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 '00000371E07B38006000000000000000000000000001624000003060
0000000000004801D000001E04104000000D2CC5DE07B39F92C8140AAC0325727470C2F8B9612A
390988BDB6AC989D66B2A4B91BB4302A6CD1130EA827B0D0B30E20800100000040004100020000
008000000000000000'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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(4-methox
yphenyl)sulfonylamino]-3-methyl-butanamide"
},
{
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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-[(4-methox
yphenyl)sulfonylamino]-3-methylbutanamide"
},
{
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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol
-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide"
},
{
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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(4-m
ethoxyphenyl)sulfonylamino]-3-methylbutanamide"
},
{
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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(4-m
ethoxyphenyl)sulfonylamino]-3-methyl-butanamide"
},
{
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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(4-methox
yphenyl)sulfonylamino]-3-methyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O6S2/c1-13(2)20(25-33(27,28)16-7-5-15(29-
3)6-8-16)21(26)24-22-23-17(11-32-22)14-4-9-18-19(10-14)31-12-30-18/h4-11,13,20
,25H,12H2,1-3H3,(H,23,24,26)/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NFOXIXGRPMONQZ-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.10282781"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC
=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)
C4=CC=C(C=C4)OC"
},
{
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 { 153, 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 "489.10282781"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}