PC-Compounds ::= {
{
id {
id cid 56096974
},
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
},
element {
f,
f,
o,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26
},
aid2 {
19,
25,
11,
6,
11,
33,
20,
21,
40,
7,
8,
10,
9,
27,
28,
9,
29,
30,
31,
32,
12,
13,
14,
16,
34,
17,
35,
15,
36,
37,
18,
20,
19,
38,
19,
39,
21,
22,
23,
24,
25,
41,
42,
43,
44,
26,
45,
26,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 72978, 10, -4 },
{ 2, 10, 0 },
{ 75013, 10, -4 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 81226, 10, -4 },
{ 83288, 10, -4 },
{ 91011, 10, -4 },
{ 93074, 10, -4 },
{ 79164, 10, -4 },
{ 68335, 10, -4 },
{ 86607, 10, -4 },
{ 69659, 10, -4 },
{ 5855, 10, -3 },
{ 55443, 10, -4 },
{ 84545, 10, -4 },
{ 67597, 10, -4 },
{ 45981, 10, -4 },
{ 7504, 10, -3 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77222, 10, -4 },
{ 84567, 10, -4 },
{ 97078, 10, -4 },
{ 89733, 10, -4 },
{ 94352, 10, -4 },
{ 9914, 10, -3 },
{ 67301, 10, -4 },
{ 925, 10, -2 },
{ 65044, 10, -4 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 8916, 10, -3 },
{ 61704, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 42131, 10, -4 },
{ -18191, 10, -4 },
{ -16019, 10, -4 },
{ 929, 10, -4 },
{ -36238, 10, -4 },
{ 2991, 10, -4 },
{ -6794, 10, -4 },
{ 5053, 10, -4 },
{ -4732, 10, -4 },
{ 12776, 10, -4 },
{ -8576, 10, -4 },
{ 19455, 10, -4 },
{ 15883, 10, -4 },
{ -10638, 10, -4 },
{ -20144, 10, -4 },
{ 2924, 10, -3 },
{ 25668, 10, -4 },
{ -23191, 10, -4 },
{ 32346, 10, -4 },
{ -28191, 10, -4 },
{ -33191, 10, -4 },
{ -18191, 10, -4 },
{ -28191, 10, -4 },
{ -38191, 10, -4 },
{ -23191, 10, -4 },
{ -33191, 10, -4 },
{ -8072, 10, -4 },
{ -12861, 10, -4 },
{ 6332, 10, -4 },
{ 1112, 10, -3 },
{ -10798, 10, -4 },
{ -3453, 10, -4 },
{ 5544, 10, -4 },
{ 17529, 10, -4 },
{ 11742, 10, -4 },
{ -4442, 10, -4 },
{ -9765, 10, -4 },
{ 3338, 10, -3 },
{ 27594, 10, -4 },
{ -42131, 10, -4 },
{ -11991, 10, -4 },
{ -34391, 10, -4 },
{ -28191, 10, -4 },
{ -21991, 10, -4 },
{ -44391, 10, -4 },
{ -36291, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
10,
12,
13,
15,
15,
16,
17,
18,
18,
21,
22,
24,
25
},
aid2 {
20,
21,
12,
13,
16,
17,
18,
20,
19,
19,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 516, 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 3
},
{
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 2
},
{
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 4
},
{
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 '00000371E07B21800000000000000000000000006001600000003060
0000000000005801F400001F00100000000C88819E0832C0F2C99000A803257254008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80000000000200000000000000
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 "2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-fluorophenyl)c
yclobutyl]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 "2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-fluorophenyl)c
yclobutyl]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 "2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-
fluorophenyl)cyclobutyl]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 "2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-fluorophenyl)c
yclobutyl]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 "2-(5-fluoranyl-2-methyl-1H-indol-3-yl)-N-[1-(4-fluoropheny
l)cyclobutyl]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 "2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(4-fluorophenyl)c
yclobutyl]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/C21H20F2N2O/c1-13-17(18-11-16(23)7-8-19(18)24-13)
12-20(26)25-21(9-2-10-21)14-3-5-15(22)6-4-14/h3-8,11,24H,2,9-10,12H2,1H3,(H,25
,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MUGNFNNYDSCPEI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "354.15436959"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20F2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3(CCC3)C4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3(CCC3)C4=CC=C(C=C4)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 { 449, 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 "354.15436959"
}
},
count {
heavy-atom 26,
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
}
}
}