PC-Compounds ::= {
{
id {
id cid 25161443
},
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
},
element {
f,
o,
o,
o,
o,
n,
n,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
28,
8,
10,
20,
29,
15,
26,
7,
15,
41,
22,
43,
9,
12,
13,
15,
11,
31,
32,
16,
17,
18,
33,
19,
34,
21,
22,
23,
24,
35,
25,
36,
19,
37,
39,
21,
26,
38,
40,
27,
42,
28,
44,
28,
45,
27,
46,
30,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 21,
lbottom 23,
right 22,
rtop 40,
rbottom 7,
parity opposite,
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
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 115263, 10, -4 },
{ 101233, 10, -4 },
{ 71962, 10, -4 },
{ 40611, 10, -4 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 },
{ 68671, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ 362, 10, -2 },
{ 119, 10, -2 },
{ 512, 10, -2 },
{ -169, 10, -2 },
{ 431, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ -169, 10, -2 },
{ -31, 10, -2 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ -331, 10, -2 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
11,
12,
13,
16,
17,
18,
24,
25
},
aid2 {
9,
12,
13,
16,
17,
18,
19,
24,
25,
19,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 695, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B39000000000000000000000000000000000000003060
80000000000000014000001F00180000000C04E1980E3206806204008802A15650028208002420
021AA881460CC80C263684B51F823960E6E01108A98798C8208E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(E)-(3-ethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl
)methoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(E)-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[(4-fluorophenyl)
methoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(E)-(3-ethoxy-4-oxocyclohexa-2,5-di
en-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)
methoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(E)-(3-ethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fl
uorophenyl)methoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(4-fluorobenzyl
)oxy-benzohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H21FN2O4/c1-2-29-22-13-17(9-12-20(22)27)14-25-
26-23(28)19-5-3-4-6-21(19)30-15-16-7-10-18(24)11-8-16/h3-14,25H,2,15H2,1H3,(H,
26,28)/b17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JDVDNGUAPCLIOC-SAPNQHFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "408.14853532"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H21FN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC(=CNNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)C=CC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=C/C(=C/NNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)/C=CC1=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 767, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.14853532"
}
},
count {
heavy-atom 30,
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
}
}
}