PC-Compounds ::= {
{
id {
id cid 60364317
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
19,
12,
9,
11,
31,
6,
12,
30,
7,
8,
9,
13,
14,
15,
10,
26,
27,
11,
17,
16,
12,
28,
29,
18,
32,
33,
34,
35,
36,
37,
38,
39,
40,
21,
22,
19,
41,
20,
42,
20,
43,
23,
44,
24,
45,
25,
46,
25,
47,
48
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 64763, 10, -4 },
{ 55443, 10, -4 },
{ 48299, 10, -4 },
{ 55443, 10, -4 },
{ 51406, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 51871, 10, -4 },
{ 45981, 10, -4 },
{ 54978, 10, -4 },
{ 54513, 10, -4 },
{ 41901, 10, -4 },
{ 60911, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 42233, 10, -4 },
{ 57369, 10, -4 },
{ 60406, 10, -4 },
{ 56439, 10, -4 },
{ 48619, 10, -4 },
{ 43827, 10, -4 },
{ 36008, 10, -4 },
{ 39975, 10, -4 },
{ 58985, 10, -4 },
{ 66804, 10, -4 },
{ 62837, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 97479, 10, -4 }
},
y {
{ -13507, 10, -4 },
{ 13056, 10, -4 },
{ -31554, 10, -4 },
{ 18437, 10, -4 },
{ -1546, 10, -3 },
{ 27942, 10, -4 },
{ -5954, 10, -4 },
{ -18507, 10, -4 },
{ -23507, 10, -4 },
{ 1489, 10, -4 },
{ -28507, 10, -4 },
{ 10994, 10, -4 },
{ 37447, 10, -4 },
{ 31049, 10, -4 },
{ 24836, 10, -4 },
{ -23507, 10, -4 },
{ -13507, 10, -4 },
{ -33507, 10, -4 },
{ -18507, 10, -4 },
{ -28507, 10, -4 },
{ -14847, 10, -4 },
{ -32167, 10, -4 },
{ -14847, 10, -4 },
{ -32167, 10, -4 },
{ -23507, 10, -4 },
{ -8874, 10, -4 },
{ -1075, 10, -4 },
{ 4409, 10, -4 },
{ -339, 10, -3 },
{ 17158, 10, -4 },
{ -37447, 10, -4 },
{ 35521, 10, -4 },
{ 43341, 10, -4 },
{ 39374, 10, -4 },
{ 36942, 10, -4 },
{ 32975, 10, -4 },
{ 25156, 10, -4 },
{ 18942, 10, -4 },
{ 22909, 10, -4 },
{ 30729, 10, -4 },
{ -7307, 10, -4 },
{ -39707, 10, -4 },
{ -31607, 10, -4 },
{ -9477, 10, -4 },
{ -37536, 10, -4 },
{ -9477, 10, -4 },
{ -37536, 10, -4 },
{ -23507, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
8,
8,
11,
16,
16,
17,
18,
19,
21,
22,
23,
24
},
aid2 {
9,
11,
8,
9,
11,
17,
18,
21,
22,
19,
20,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 455, 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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B21000000000000000000000000000001600000003060
0000000000005801F400001F00100000000C88819E0832C0F2C99000A803257254008280202102
200899213064980820F2C09191842008609400C8C8071889C09E80000000000200000000000000
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-tert-butyl-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-tert-butyl-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-tert-butyl-3-(5-fluoro-2-phenyl-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-tert-butyl-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-tert-butyl-3-(5-fluoranyl-2-phenyl-1H-indol-3-yl)propana
mide"
},
{
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-tert-butyl-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propionami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23FN2O/c1-21(2,3)24-19(25)12-10-16-17-13-15(2
2)9-11-18(17)23-20(16)14-7-5-4-6-8-14/h4-9,11,13,23H,10,12H2,1-3H3,(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YGPVDQQFAAHYEN-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 { 43, 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 "338.17944152"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23FN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)CCC1=C(NC2=C1C=C(C=C2)F)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)CCC1=C(NC2=C1C=C(C=C2)F)C3=CC=CC=C3"
},
{
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 "338.17944152"
}
},
count {
heavy-atom 25,
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
}
}
}