PC-Compounds ::= {
{
id {
id cid 54683829
},
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 {
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28
},
aid2 {
26,
16,
42,
12,
21,
8,
10,
12,
7,
21,
43,
22,
9,
29,
30,
13,
14,
31,
11,
17,
16,
18,
15,
32,
33,
34,
35,
36,
37,
16,
21,
19,
38,
20,
39,
20,
40,
41,
23,
44,
24,
25,
26,
45,
27,
46,
28,
28,
47,
48
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 22,
rtop 23,
rbottom 44,
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
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 55321, 10, -4 },
{ 49121, 10, -4 },
{ 55321, 10, -4 },
{ 61521, 10, -4 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 93252, 10, -4 },
{ 107282, 10, -4 },
{ 121312, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -5347, 10, -4 },
{ 15347, 10, -4 },
{ -208, 10, -4 },
{ 10208, 10, -4 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -13923, 10, -4 },
{ -20826, 10, -4 },
{ -138, 10, -2 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ -20369, 10, -4 },
{ -119, 10, -2 },
{ -9631, 10, -4 },
{ -11546, 10, -4 },
{ 21546, 10, -4 },
{ -3329, 10, -4 },
{ 13329, 10, -4 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ 38, 10, -2 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 362, 10, -2 },
{ 281, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
10,
11,
11,
12,
15,
17,
18,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
10,
12,
11,
17,
16,
18,
15,
16,
19,
20,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 661, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07B31000000000000000000000000000000000000003060
80000000000000814000001F00180800000D0CC1980C32C083620200A802357350009200002122
001A8801286CD80826AAC8D19184700866CE01C8D90790C0200E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorophenyl)methyleneamino]-4-hydroxy-1-isobuty
l-2-oxo-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(2-me
thylpropyl)-2-oxo-3-quinolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorophenyl)methylideneamino]-4-h
ydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(2-me
thylpropyl)-2-oxoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorophenyl)methylideneamino]-1-(2-methylpropyl
)-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-(3-fluorobenzylidene)amino]-4-hydroxy-1-isobutyl-2-
keto-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H20FN3O3/c1-13(2)12-25-17-9-4-3-8-16(17)19(26)
18(21(25)28)20(27)24-23-11-14-6-5-7-15(22)10-14/h3-11,13,26H,12H2,1-2H3,(H,24,
27)/b23-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IPUUIPZFZHOYHI-FOKLQQMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.14886967"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H20FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NN=CC3=CC(=CC=C3)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N/N=C/C3=CC(=CC=C3)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 82, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.14886967"
}
},
count {
heavy-atom 28,
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 7
}
}
}