PC-Compounds ::= {
{
id {
id cid 46500783
},
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 {
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,
c,
c,
h,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29
},
aid2 {
30,
14,
17,
22,
8,
9,
12,
10,
11,
15,
13,
20,
22,
10,
31,
32,
11,
33,
34,
35,
36,
37,
38,
13,
14,
17,
16,
39,
40,
41,
18,
19,
18,
21,
23,
42,
25,
26,
24,
43,
27,
24,
44,
45,
28,
46,
29,
47,
48,
49,
50,
30,
51,
30,
52
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
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 {
{ 37051, 10, -4 },
{ 54372, 10, -4 },
{ 54372, 10, -4 },
{ 23783, 10, -4 },
{ 39284, 10, -4 },
{ 26428, 10, -4 },
{ 37051, 10, -4 },
{ 29436, 10, -4 },
{ 42704, 10, -4 },
{ 23008, 10, -4 },
{ 36276, 10, -4 },
{ 45712, 10, -4 },
{ 45712, 10, -4 },
{ 54372, 10, -4 },
{ 2, 10, 0 },
{ 63032, 10, -4 },
{ 54372, 10, -4 },
{ 63032, 10, -4 },
{ 71971, 10, -4 },
{ 37051, 10, -4 },
{ 71971, 10, -4 },
{ 27203, 10, -4 },
{ 81032, 10, -4 },
{ 81032, 10, -4 },
{ 45712, 10, -4 },
{ 28391, 10, -4 },
{ 20775, 10, -4 },
{ 45712, 10, -4 },
{ 28391, 10, -4 },
{ 37051, 10, -4 },
{ 24067, 10, -4 },
{ 31556, 10, -4 },
{ 48073, 10, -4 },
{ 46689, 10, -4 },
{ 17638, 10, -4 },
{ 19023, 10, -4 },
{ 41645, 10, -4 },
{ 34155, 10, -4 },
{ 2475, 10, -3 },
{ 16015, 10, -4 },
{ 1525, 10, -3 },
{ 719, 10, -2 },
{ 719, 10, -2 },
{ 8639, 10, -3 },
{ 8639, 10, -3 },
{ 51081, 10, -4 },
{ 23022, 10, -4 },
{ 16026, 10, -4 },
{ 16789, 10, -4 },
{ 25524, 10, -4 },
{ 51081, 10, -4 },
{ 23022, 10, -4 }
},
y {
{ -42821, 10, -4 },
{ 27179, 10, -4 },
{ -12821, 10, -4 },
{ 8313, 10, -4 },
{ 1984, 10, -3 },
{ 3516, 10, -3 },
{ -2821, 10, -4 },
{ 18104, 10, -4 },
{ 29236, 10, -4 },
{ 25764, 10, -4 },
{ 36897, 10, -4 },
{ 12179, 10, -4 },
{ 2179, 10, -4 },
{ 17179, 10, -4 },
{ 42821, 10, -4 },
{ 12179, 10, -4 },
{ -2821, 10, -4 },
{ 2179, 10, -4 },
{ 17526, 10, -4 },
{ -12821, 10, -4 },
{ -3167, 10, -4 },
{ -1084, 10, -4 },
{ 12387, 10, -4 },
{ 1971, 10, -4 },
{ -17821, 10, -4 },
{ -17821, 10, -4 },
{ -8744, 10, -4 },
{ -27821, 10, -4 },
{ -27821, 10, -4 },
{ -32821, 10, -4 },
{ 15004, 10, -4 },
{ 12278, 10, -4 },
{ 26136, 10, -4 },
{ 33986, 10, -4 },
{ 28863, 10, -4 },
{ 21014, 10, -4 },
{ 39997, 10, -4 },
{ 42723, 10, -4 },
{ 46806, 10, -4 },
{ 4757, 10, -3 },
{ 38836, 10, -4 },
{ 23725, 10, -4 },
{ -9367, 10, -4 },
{ 15508, 10, -4 },
{ -115, 10, -3 },
{ -14721, 10, -4 },
{ -14721, 10, -4 },
{ -4758, 10, -4 },
{ -13493, 10, -4 },
{ -1273, 10, -3 },
{ -30921, 10, -4 },
{ -30921, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
18,
19,
20,
20,
21,
23,
25,
26,
28,
29
},
aid2 {
18,
19,
21,
23,
25,
26,
24,
24,
28,
29,
30,
30
}
}
}
}
}
},
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 { 736, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 3
},
{
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 '00000371E07B31000000000000000000000000000000000000003C60
81000000000000814000001F00000000000C0CC1980C32C0830000008802A55250008200002502
000888018864C8086032C095B1942108608400C8C9C71989808E80000000001000000000000000
200000000000000000'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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo
-2-naphthyl]acetamide"
},
{
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-(4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo
-2-naphthalenyl]acetamide"
},
{
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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1
-yl)-1,4-dioxonaphthalen-2-yl]acetamide"
},
{
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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo
naphthalen-2-yl]acetamide"
},
{
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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-bis(o
xidanylidene)naphthalen-2-yl]ethanamide"
},
{
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-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]-N-(4-fluo
rophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H22FN3O3/c1-15(28)27(17-9-7-16(24)8-10-17)21-2
0(26-13-11-25(2)12-14-26)22(29)18-5-3-4-6-19(18)23(21)30/h3-10H,11-14H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HNJZDGBCOQXEKA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "407.16451973"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4
)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4
)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 609, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.16451973"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}