PC-Compounds ::= {
{
id {
id cid 54691795
},
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
},
element {
f,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
12,
12,
14,
14,
15,
15,
16,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
25,
16,
33,
13,
19,
9,
9,
11,
13,
26,
19,
20,
30,
17,
11,
12,
14,
15,
13,
16,
17,
27,
18,
28,
19,
18,
29,
21,
22,
23,
31,
24,
32,
25,
34,
25,
35
},
order {
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 10,
lbottom 13,
right 16,
rtop 2,
rbottom 19,
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
},
conformers {
{
x {
{ 119242, 10, -4 },
{ 60531, 10, -4 },
{ 79939, 10, -4 },
{ 83673, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 80102, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 89887, 10, -4 },
{ 92993, 10, -4 },
{ 96565, 10, -4 },
{ 102778, 10, -4 },
{ 10635, 10, -3 },
{ 109457, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 75961, 10, -4 },
{ 88853, 10, -4 },
{ 94639, 10, -4 },
{ 62458, 10, -4 },
{ 104704, 10, -4 },
{ 110491, 10, -4 }
},
y {
{ 22964, 10, -4 },
{ 10591, 10, -4 },
{ -14404, 10, -4 },
{ -2233, 10, -4 },
{ -9404, 10, -4 },
{ 5596, 10, -4 },
{ -22452, 10, -4 },
{ 14715, 10, -4 },
{ -4404, 10, -4 },
{ -9404, 10, -4 },
{ -19404, 10, -4 },
{ -6357, 10, -4 },
{ -14404, 10, -4 },
{ -4404, 10, -4 },
{ -24404, 10, -4 },
{ 3148, 10, -4 },
{ -9404, 10, -4 },
{ -19404, 10, -4 },
{ 521, 10, -3 },
{ 16778, 10, -4 },
{ 26283, 10, -4 },
{ 9335, 10, -4 },
{ 28345, 10, -4 },
{ 11397, 10, -4 },
{ 20902, 10, -4 },
{ -28345, 10, -4 },
{ 1796, 10, -4 },
{ -30604, 10, -4 },
{ -22504, 10, -4 },
{ 1933, 10, -3 },
{ 30898, 10, -4 },
{ 3441, 10, -4 },
{ 16484, 10, -4 },
{ 34238, 10, -4 },
{ 6782, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
14,
15,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
11,
14,
15,
17,
18,
18,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 609, 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 6
},
{
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 3
},
{
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 2
},
{
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 '00000371C07B39000000000000000000000000000001600000003060
00000000000058014000001F00140800000C0C81980830C082D042008902255253028200002122
002888014064CA0A2032C09591842008609400D8C9071C89809E00008040000200000001008000
040000000000000000'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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-indolin
-3-ylidene)acetamide"
},
{
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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-1H-indo
l-3-ylidene)acetamide"
},
{
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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro
-2-oxo-1H-indol-3-ylidene)acetamide"
},
{
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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(5-nitro-2-oxo-1H-indo
l-3-ylidene)acetamide"
},
{
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 "(2E)-N-(4-fluorophenyl)-2-(5-nitro-2-oxidanylidene-1H-indo
l-3-ylidene)-2-oxidanyl-ethanamide"
},
{
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 "(2E)-N-(4-fluorophenyl)-2-hydroxy-2-(2-keto-5-nitro-indoli
n-3-ylidene)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H10FN3O5/c17-8-1-3-9(4-2-8)18-16(23)14(21)13-1
1-7-10(20(24)25)5-6-12(11)19-15(13)22/h1-7,21H,(H,18,23)(H,19,22)/b14-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SLVNMUYCQYJTSF-BUHFOSPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "343.06044859"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H10FN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "343.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1NC(=O)C(=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)O)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1NC(=O)/C(=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
)/O)F"
},
{
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 { 124, 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 "343.06044859"
}
},
count {
heavy-atom 25,
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
}
}
}