PC-Compounds ::= {
{
id {
id cid 50918542
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
2,
3,
7,
16,
15,
9,
10,
24,
29,
11,
14,
15,
18,
37,
17,
20,
12,
15,
30,
13,
31,
32,
14,
35,
36,
33,
34,
17,
19,
20,
21,
38,
39,
22,
40,
23,
24,
25,
23,
41,
42,
26,
27,
43,
28,
44,
28,
45,
46,
47,
48,
49
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 12,
bottom 15,
below 30,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4968, 10, -3 },
{ 53958, 10, -4 },
{ 83564, 10, -4 },
{ 3, 10, 0 },
{ 55032, 10, -4 },
{ 48122, 10, -4 },
{ 48122, 10, -4 },
{ 3809, 10, -3 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 2191, 10, -3 },
{ 47601, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 64543, 10, -4 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 71974, 10, -4 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 81485, 10, -4 },
{ 69895, 10, -4 },
{ 88916, 10, -4 },
{ 77326, 10, -4 },
{ 86837, 10, -4 },
{ 93074, 10, -4 },
{ 3906, 10, -3 },
{ 41064, 10, -4 },
{ 34352, 10, -4 },
{ 16246, 10, -4 },
{ 1881, 10, -3 },
{ 25648, 10, -4 },
{ 18936, 10, -4 },
{ 53743, 10, -4 },
{ 61632, 10, -4 },
{ 69428, 10, -4 },
{ 1597, 10, -3 },
{ 1597, 10, -3 },
{ 3, 10, 0 },
{ 63998, 10, -4 },
{ 94813, 10, -4 },
{ 76038, 10, -4 },
{ 91445, 10, -4 },
{ 91158, 10, -4 },
{ 98971, 10, -4 },
{ 9499, 10, -3 }
},
y {
{ -4776, 10, -4 },
{ -4776, 10, -4 },
{ -4776, 10, -4 },
{ -177, 10, -3 },
{ -24776, 10, -4 },
{ 5432, 10, -4 },
{ 5224, 10, -4 },
{ 14702, 10, -4 },
{ -16729, 10, -4 },
{ -32824, 10, -4 },
{ 11101, 10, -4 },
{ 20612, 10, -4 },
{ 20612, 10, -4 },
{ 11101, 10, -4 },
{ 8011, 10, -4 },
{ -14776, 10, -4 },
{ -19776, 10, -4 },
{ 11612, 10, -4 },
{ -19776, 10, -4 },
{ -29776, 10, -4 },
{ 18304, 10, -4 },
{ -29776, 10, -4 },
{ -34776, 10, -4 },
{ 15214, 10, -4 },
{ 28085, 10, -4 },
{ 21905, 10, -4 },
{ 34776, 10, -4 },
{ 31686, 10, -4 },
{ 2342, 10, -4 },
{ 4978, 10, -4 },
{ 21901, 10, -4 },
{ 26778, 10, -4 },
{ 13623, 10, -4 },
{ 5732, 10, -4 },
{ 26778, 10, -4 },
{ 21901, 10, -4 },
{ 20767, 10, -4 },
{ 6138, 10, -4 },
{ 7795, 10, -4 },
{ -16676, 10, -4 },
{ -32876, 10, -4 },
{ -40976, 10, -4 },
{ 30001, 10, -4 },
{ 19989, 10, -4 },
{ 40841, 10, -4 },
{ 35835, 10, -4 },
{ -3555, 10, -4 },
{ 426, 10, -4 },
{ 8238, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
10,
11,
16,
16,
17,
19,
20,
21,
21,
22,
24,
25,
26,
27
},
aid2 {
9,
10,
17,
20,
15,
17,
19,
20,
22,
23,
24,
25,
23,
26,
27,
28,
28
}
}
}
}
}
},
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 { 685, 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 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 '00000371E07BB800400000000000000000000000000162C000003060
0000000000005801F400001E04144000000C2CC1DE0632C7B2D00402A90325725270C208142032
002898BDBE7C9A0C66B284B1BB94302C66D69188E80798C1200E00000000200801200000000040
100240000000000000'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)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphe
nyl)methyl]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)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphe
nyl)methyl]-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)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-
[(2-methoxyphenyl)methyl]pyrrolidine-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)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphe
nyl)methyl]pyrrolidine-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)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphe
nyl)methyl]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)-1-benzofurazan-4-ylsulfonyl-N-o-anisyl-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/C19H20N4O5S/c1-27-16-9-3-2-6-13(16)12-20-19(24)15
-8-5-11-23(15)29(25,26)17-10-4-7-14-18(17)22-28-21-14/h2-4,6-7,9-10,15H,5,8,11
-12H2,1H3,(H,20,24)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WPKIHIGHUMTVID-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "416.11544092"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
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=CC=C1CNC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43"
},
{
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=CC=C1CNC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43"
},
{
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 { 123, 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 "416.11544092"
}
},
count {
heavy-atom 29,
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
}
}
}