PC-Compounds ::= {
{
id {
id cid 40854449
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32,
32,
33,
33,
33
},
aid2 {
3,
4,
9,
17,
20,
25,
16,
23,
33,
28,
32,
30,
32,
12,
15,
16,
20,
41,
20,
24,
13,
16,
34,
14,
35,
36,
15,
37,
38,
39,
40,
18,
19,
21,
42,
22,
43,
23,
44,
23,
45,
25,
26,
46,
27,
29,
28,
47,
30,
31,
48,
31,
49,
50,
51,
52,
53,
54
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
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
},
conformers {
{
x {
{ 31215, 10, -4 },
{ 66595, 10, -4 },
{ 21433, 10, -4 },
{ 40996, 10, -4 },
{ 49839, 10, -4 },
{ 39531, 10, -4 },
{ 112865, 10, -4 },
{ 112865, 10, -4 },
{ 29136, 10, -4 },
{ 5165, 10, -3 },
{ 68286, 10, -4 },
{ 35827, 10, -4 },
{ 30827, 10, -4 },
{ 21045, 10, -4 },
{ 2, 10, 0 },
{ 45772, 10, -4 },
{ 33294, 10, -4 },
{ 25862, 10, -4 },
{ 42804, 10, -4 },
{ 61595, 10, -4 },
{ 27941, 10, -4 },
{ 44883, 10, -4 },
{ 37452, 10, -4 },
{ 77422, 10, -4 },
{ 76376, 10, -4 },
{ 86082, 10, -4 },
{ 94742, 10, -4 },
{ 103403, 10, -4 },
{ 86082, 10, -4 },
{ 103403, 10, -4 },
{ 94742, 10, -4 },
{ 118701, 10, -4 },
{ 321, 10, -2 },
{ 38049, 10, -4 },
{ 28911, 10, -4 },
{ 36491, 10, -4 },
{ 14845, 10, -4 },
{ 20397, 10, -4 },
{ 18084, 10, -4 },
{ 13936, 10, -4 },
{ 49128, 10, -4 },
{ 19966, 10, -4 },
{ 47412, 10, -4 },
{ 23334, 10, -4 },
{ 5078, 10, -3 },
{ 80984, 10, -4 },
{ 94742, 10, -4 },
{ 80713, 10, -4 },
{ 94742, 10, -4 },
{ 12331, 10, -3 },
{ 12331, 10, -3 },
{ 36248, 10, -4 },
{ 27492, 10, -4 },
{ 27951, 10, -4 }
},
y {
{ 38, 10, -3 },
{ -14173, 10, -4 },
{ 2459, 10, -4 },
{ -1699, 10, -4 },
{ -6652, 10, -4 },
{ 39506, 10, -4 },
{ -2815, 10, -3 },
{ -44244, 10, -4 },
{ -9402, 10, -4 },
{ -23878, 10, -4 },
{ -30264, 10, -4 },
{ -16833, 10, -4 },
{ -25494, 10, -4 },
{ -23414, 10, -4 },
{ -13469, 10, -4 },
{ -15788, 10, -4 },
{ 10161, 10, -4 },
{ 16852, 10, -4 },
{ 13251, 10, -4 },
{ -22833, 10, -4 },
{ 26634, 10, -4 },
{ 23033, 10, -4 },
{ 29724, 10, -4 },
{ -26197, 10, -4 },
{ -16252, 10, -4 },
{ -31197, 10, -4 },
{ -26197, 10, -4 },
{ -31197, 10, -4 },
{ -41197, 10, -4 },
{ -41197, 10, -4 },
{ -46197, 10, -4 },
{ -36197, 10, -4 },
{ 46197, 10, -4 },
{ -11045, 10, -4 },
{ -3139, 10, -3 },
{ -28015, 10, -4 },
{ -23414, 10, -4 },
{ -2958, 10, -3 },
{ -7573, 10, -4 },
{ -14758, 10, -4 },
{ -29542, 10, -4 },
{ 14937, 10, -4 },
{ 9103, 10, -4 },
{ 30783, 10, -4 },
{ 24949, 10, -4 },
{ -12103, 10, -4 },
{ -19997, 10, -4 },
{ -44297, 10, -4 },
{ -52397, 10, -4 },
{ -40344, 10, -4 },
{ -3205, 10, -3 },
{ 50804, 10, -4 },
{ 50346, 10, -4 },
{ 41589, 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,
18,
19,
21,
22,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
20,
25,
20,
24,
16,
18,
19,
21,
22,
23,
23,
25,
27,
29,
28,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 8, 10, 2 }
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B3800600000000000000000000000000162C480003060
0000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A
3909883DBEAC989D66B2A4B93BB4302A6CD1138EA827B8D1B30E20800100000040004100020000
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]-1-(4-methoxy
phenyl)sulfonyl-pyrrolidine-2-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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-1-(4-methoxy
phenyl)sulfonyl-2-pyrrolidinecarboxamide"
},
{
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]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-me
thoxyphenyl)sulfonylpyrrolidine-2-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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-me
thoxyphenyl)sulfonyl-pyrrolidine-2-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 "(2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-(4-methoxy
phenyl)sulfonyl-pyrrolidine-2-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/C22H21N3O6S2/c1-29-15-5-7-16(8-6-15)33(27,28)25-1
0-2-3-18(25)21(26)24-22-23-17(12-32-22)14-4-9-19-20(11-14)31-13-30-19/h4-9,11-
12,18H,2-3,10,13H2,1H3,(H,23,24,26)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMPSYSVKJKPJOD-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "487.08717775"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NC3=NC(=CS3)C4=CC5=C(C
=C4)OCO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)NC3=NC(=CS3)C4=CC5
=C(C=C4)OCO5"
},
{
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 { 144, 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 "487.08717775"
}
},
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
}
}
}