PC-Compounds ::= {
{
id {
id cid 50918543
},
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,
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,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
2,
3,
6,
15,
14,
8,
9,
10,
12,
14,
18,
36,
16,
19,
11,
14,
29,
13,
30,
31,
13,
32,
33,
34,
35,
16,
17,
19,
20,
37,
21,
23,
22,
22,
38,
24,
27,
39,
26,
40,
25,
41,
26,
28,
42,
43,
44,
45,
46,
47,
48
},
order {
double,
double,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 14,
below 29,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4968, 10, -3 },
{ 53958, 10, -4 },
{ 3, 10, 0 },
{ 55032, 10, -4 },
{ 48122, 10, -4 },
{ 48122, 10, -4 },
{ 3809, 10, -3 },
{ 35, 10, -1 },
{ 2191, 10, -3 },
{ 25, 10, -1 },
{ 47601, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 64543, 10, -4 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 66622, 10, -4 },
{ 3, 10, 0 },
{ 71974, 10, -4 },
{ 76132, 10, -4 },
{ 83564, 10, -4 },
{ 81485, 10, -4 },
{ 5919, 10, -3 },
{ 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 },
{ 1597, 10, -3 },
{ 1597, 10, -3 },
{ 3, 10, 0 },
{ 70685, 10, -4 },
{ 77422, 10, -4 },
{ 86092, 10, -4 },
{ 55042, 10, -4 },
{ 54583, 10, -4 },
{ 63339, 10, -4 },
{ 91158, 10, -4 },
{ 98971, 10, -4 },
{ 9499, 10, -3 }
},
y {
{ 2228, 10, -4 },
{ 2228, 10, -4 },
{ 2228, 10, -4 },
{ 5234, 10, -4 },
{ -17772, 10, -4 },
{ 12228, 10, -4 },
{ 21707, 10, -4 },
{ -9724, 10, -4 },
{ -25819, 10, -4 },
{ 18106, 10, -4 },
{ 27617, 10, -4 },
{ 18106, 10, -4 },
{ 27617, 10, -4 },
{ 15016, 10, -4 },
{ -7772, 10, -4 },
{ -12772, 10, -4 },
{ -12772, 10, -4 },
{ 18617, 10, -4 },
{ -22772, 10, -4 },
{ -22772, 10, -4 },
{ 8836, 10, -4 },
{ -27772, 10, -4 },
{ 25308, 10, -4 },
{ 5745, 10, -4 },
{ 12437, 10, -4 },
{ 22218, 10, -4 },
{ 2144, 10, -4 },
{ 9347, 10, -4 },
{ 11982, 10, -4 },
{ 28906, 10, -4 },
{ 33783, 10, -4 },
{ 20628, 10, -4 },
{ 12737, 10, -4 },
{ 33783, 10, -4 },
{ 28906, 10, -4 },
{ 27772, 10, -4 },
{ -9672, 10, -4 },
{ -25872, 10, -4 },
{ -33972, 10, -4 },
{ 31373, 10, -4 },
{ -319, 10, -4 },
{ 26367, 10, -4 },
{ 6752, 10, -4 },
{ -2004, 10, -4 },
{ -2463, 10, -4 },
{ 345, 10, -3 },
{ 7431, 10, -4 },
{ 15243, 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,
8,
9,
10,
15,
15,
16,
17,
18,
18,
19,
20,
21,
23,
24,
25
},
aid2 {
8,
9,
16,
19,
14,
16,
17,
19,
20,
21,
23,
22,
22,
24,
26,
25,
26
}
}
}
}
}
},
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 { 682, 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 7
},
{
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 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 '00000371E07BB800400000000000000000000000000162C000003060
0000000000005801F400001E04144000000C28C1DE0432C1B2D00002A90325725270C200142112
0028983DB8749A0860B2C091B194200C609480C8C8071881400E08000200200201201000040040
040240000000000000'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-(2,4-dimethylp
henyl)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-(2,4-dimethylp
henyl)-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-
(2,4-dimethylphenyl)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-(2,4-dimethylp
henyl)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-(2,4-dimethylp
henyl)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-(2,4-dimethylphenyl)pyr
rolidine-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/C19H20N4O4S/c1-12-8-9-14(13(2)11-12)20-19(24)16-6
-4-10-23(16)28(25,26)17-7-3-5-15-18(17)22-27-21-15/h3,5,7-9,11,16H,4,6,10H2,1-
2H3,(H,20,24)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZJBCQDWWJGHLX-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "400.12052631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=NON=C4
3)C"
},
{
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 { 114, 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 "400.12052631"
}
},
count {
heavy-atom 28,
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
}
}
}