PC-Compounds ::= {
{
id {
id cid 9648162
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
n,
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,
h
},
charge {
{
aid 6,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30
},
aid2 {
3,
4,
10,
21,
22,
28,
31,
12,
12,
13,
22,
32,
11,
14,
16,
16,
27,
31,
17,
18,
19,
15,
33,
34,
22,
35,
36,
20,
37,
38,
39,
40,
41,
42,
43,
44,
45,
21,
23,
24,
25,
46,
26,
47,
26,
48,
49,
28,
50,
29,
30,
51,
31,
52
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 9,
right 27,
rtop 28,
rbottom 50,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 29854, 10, -4 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 76649, 10, -4 },
{ 103075, 10, -4 },
{ 90223, 10, -4 },
{ 42746, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 59674, 10, -4 },
{ 93297, 10, -4 },
{ 36067, 10, -4 },
{ 43211, 10, -4 },
{ 46318, 10, -4 },
{ 46783, 10, -4 },
{ 29389, 10, -4 },
{ 4351, 10, -3 },
{ 28624, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 39639, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62781, 10, -4 },
{ 72566, 10, -4 },
{ 79986, 10, -4 },
{ 88655, 10, -4 },
{ 86593, 10, -4 },
{ 48812, 10, -4 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 51787, 10, -4 },
{ 50143, 10, -4 },
{ 34004, 10, -4 },
{ 25248, 10, -4 },
{ 24774, 10, -4 },
{ 47651, 10, -4 },
{ 48125, 10, -4 },
{ 3937, 10, -3 },
{ 24484, 10, -4 },
{ 2401, 10, -3 },
{ 32765, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 5864, 10, -3 },
{ 79327, 10, -4 },
{ 94314, 10, -4 }
},
y {
{ -32433, 10, -4 },
{ 15496, 10, -4 },
{ -38297, 10, -4 },
{ -41949, 10, -4 },
{ 15925, 10, -4 },
{ 20186, 10, -4 },
{ 31798, 10, -4 },
{ 27063, 10, -4 },
{ -6833, 10, -4 },
{ -24386, 10, -4 },
{ -4771, 10, -4 },
{ 22282, 10, -4 },
{ 34506, 10, -4 },
{ 61, 10, -3 },
{ 10115, 10, -4 },
{ -16339, 10, -4 },
{ 41949, 10, -4 },
{ 41184, 10, -4 },
{ 27828, 10, -4 },
{ -19386, 10, -4 },
{ -29386, 10, -4 },
{ 17558, 10, -4 },
{ -14386, 10, -4 },
{ -34386, 10, -4 },
{ -19386, 10, -4 },
{ -29386, 10, -4 },
{ 4734, 10, -4 },
{ 6796, 10, -4 },
{ 92, 10, -4 },
{ 5077, 10, -4 },
{ 14862, 10, -4 },
{ 28342, 10, -4 },
{ 353, 10, -3 },
{ -4269, 10, -4 },
{ 7195, 10, -4 },
{ 14994, 10, -4 },
{ 4609, 10, -3 },
{ 46564, 10, -4 },
{ 37808, 10, -4 },
{ 3657, 10, -3 },
{ 45325, 10, -4 },
{ 45799, 10, -4 },
{ 32442, 10, -4 },
{ 23687, 10, -4 },
{ 23213, 10, -4 },
{ -8186, 10, -4 },
{ -40586, 10, -4 },
{ -16286, 10, -4 },
{ -32486, 10, -4 },
{ 9349, 10, -4 },
{ -6073, 10, -4 },
{ 2546, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
20,
20,
21,
23,
24,
25,
28,
29,
30
},
aid2 {
28,
31,
21,
23,
24,
25,
26,
26,
29,
30,
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 { 855, 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 7
},
{
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 '00000371E07BB8004000000000000000000000000001220000003000
0000000000004001C000001E041C4000000C8CC1D804338582D04442A902B3737374D208102C22
003988192E6CDA0C26BA84FD9B8E3928E4DC1188E987BC80000E00000000000400000000000000
080000000000000000'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 "N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-
nitro-2-furyl)methyleneamino]amino]propanamide"
},
{
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 "N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-
nitro-2-furanyl)methylideneamino]amino]propanamide"
},
{
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 "N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-
3-yl)-[(E)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide"
},
{
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 "N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-
nitrofuran-2-yl)methylideneamino]amino]propanamide"
},
{
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 "3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-[(E)-(5-
nitrofuran-2-yl)methylideneamino]amino]-N-tert-butyl-propanamide"
},
{
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 "N-tert-butyl-3-[(1,1-diketo-1,2-benzothiazol-3-yl)-[(E)-(5
-nitro-2-furyl)methyleneamino]amino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21N5O6S/c1-19(2,3)21-16(25)10-11-23(20-12-13-
8-9-17(30-13)24(26)27)18-14-6-4-5-7-15(14)31(28,29)22-18/h4-9,12H,10-11H2,1-3H
3,(H,21,25)/b20-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FMDNNLGPWSMARV-UDWIEESQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "447.12125458"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N5O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
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)NC(=O)CCN(C1=NS(=O)(=O)C2=CC=CC=C21)N=CC3=CC=C(O3)
[N+](=O)[O-]"
},
{
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)NC(=O)CCN(C1=NS(=O)(=O)C2=CC=CC=C21)/N=C/C3=CC=C(O
3)[N+](=O)[O-]"
},
{
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 { 159, 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 "447.12125458"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}