PC-Compounds ::= {
{
id {
id cid 56165613
},
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,
53,
54,
55,
56
},
element {
f,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
32,
32,
32
},
aid2 {
17,
16,
31,
9,
11,
35,
16,
21,
43,
27,
30,
31,
8,
9,
10,
11,
14,
13,
12,
33,
34,
15,
16,
36,
37,
19,
20,
17,
38,
18,
39,
18,
40,
22,
41,
23,
42,
25,
26,
24,
44,
24,
45,
46,
28,
47,
29,
48,
28,
29,
49,
50,
51,
52,
53,
32,
54,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
53,
54,
55,
56
},
conformers {
{
x {
{ 2, 10, 0 },
{ 64763, 10, -4 },
{ 44262, 10, -4 },
{ 55443, 10, -4 },
{ 48299, 10, -4 },
{ 60726, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 51871, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54978, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 51406, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 61191, 10, -4 },
{ 44727, 10, -4 },
{ 57619, 10, -4 },
{ 64298, 10, -4 },
{ 47834, 10, -4 },
{ 70511, 10, -4 },
{ 54047, 10, -4 },
{ 57154, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 57369, 10, -4 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 42233, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 97479, 10, -4 },
{ 65332, 10, -4 },
{ 38661, 10, -4 },
{ 70364, 10, -4 },
{ 43694, 10, -4 },
{ 71789, 10, -4 },
{ 76578, 10, -4 },
{ 69232, 10, -4 },
{ 63047, 10, -4 },
{ 5908, 10, -3 },
{ 51261, 10, -4 }
},
y {
{ -31486, 10, -4 },
{ -4923, 10, -4 },
{ 43859, 10, -4 },
{ -49533, 10, -4 },
{ 458, 10, -4 },
{ 38478, 10, -4 },
{ -33439, 10, -4 },
{ -36486, 10, -4 },
{ -41486, 10, -4 },
{ -23934, 10, -4 },
{ -46486, 10, -4 },
{ -16491, 10, -4 },
{ -41486, 10, -4 },
{ -31486, 10, -4 },
{ -51486, 10, -4 },
{ -6985, 10, -4 },
{ -36486, 10, -4 },
{ -46486, 10, -4 },
{ -50146, 10, -4 },
{ -32826, 10, -4 },
{ 9963, 10, -4 },
{ -50146, 10, -4 },
{ -32826, 10, -4 },
{ -41486, 10, -4 },
{ 12025, 10, -4 },
{ 17406, 10, -4 },
{ 28973, 10, -4 },
{ 2153, 10, -3 },
{ 26911, 10, -4 },
{ 40541, 10, -4 },
{ 45922, 10, -4 },
{ 55427, 10, -4 },
{ -26854, 10, -4 },
{ -19054, 10, -4 },
{ -55427, 10, -4 },
{ -1357, 10, -3 },
{ -2137, 10, -3 },
{ -25286, 10, -4 },
{ -57686, 10, -4 },
{ -49586, 10, -4 },
{ -55516, 10, -4 },
{ -27456, 10, -4 },
{ -821, 10, -4 },
{ -55516, 10, -4 },
{ -27456, 10, -4 },
{ -41486, 10, -4 },
{ 741, 10, -3 },
{ 16127, 10, -4 },
{ 22809, 10, -4 },
{ 31526, 10, -4 },
{ 34474, 10, -4 },
{ 41819, 10, -4 },
{ 46607, 10, -4 },
{ 53501, 10, -4 },
{ 6132, 10, -3 },
{ 57353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
11,
13,
13,
14,
15,
17,
19,
20,
21,
21,
22,
23,
25,
26,
27,
27
},
aid2 {
9,
11,
8,
9,
11,
14,
15,
19,
20,
17,
18,
18,
22,
23,
25,
26,
24,
24,
28,
29,
28,
29
}
}
}
}
}
},
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 { 645, 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 6
},
{
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 '00000371E07B31000000000000000000000000000001600000003060
C000000000005801F400001F00100000000C08819E0C32C0F3C99000A803257254008280202102
200899213864980820F2C09191842008609600C8C8071889C09E80008000000200000001000000
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 "N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-
indol-3-yl)propanamide"
},
{
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 "N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-
indol-3-yl)propanamide"
},
{
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 "N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phe
nyl-1H-indol-3-yl)propanamide"
},
{
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 "N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-
indol-3-yl)propanamide"
},
{
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 "N-[4-[ethanoyl(methyl)amino]phenyl]-3-(5-fluoranyl-2-pheny
l-1H-indol-3-yl)propanamide"
},
{
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 "N-[4-[acetyl(methyl)amino]phenyl]-3-(5-fluoro-2-phenyl-1H-
indol-3-yl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H24FN3O2/c1-17(31)30(2)21-11-9-20(10-12-21)28-
25(32)15-13-22-23-16-19(27)8-14-24(23)29-26(22)18-6-4-3-5-7-18/h3-12,14,16,29H
,13,15H2,1-2H3,(H,28,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IQPCFMOUORLZKE-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 { 42, 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 "429.18525518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H24FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "429.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N(C)C1=CC=C(C=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC
=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N(C)C1=CC=C(C=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC
=CC=C4"
},
{
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 { 652, 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 "429.18525518"
}
},
count {
heavy-atom 32,
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
}
}
}