PC-Compounds ::= {
{
id {
id cid 50985951
},
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
},
element {
f,
f,
f,
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,
h,
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,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
29,
29,
29,
17,
30,
55,
30,
11,
12,
13,
14,
17,
41,
10,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
14,
15,
18,
20,
39,
17,
19,
21,
40,
22,
42,
23,
43,
44,
22,
45,
24,
25,
46,
47,
48,
49,
26,
50,
27,
51,
28,
52,
28,
53,
54,
30
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 19,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 27072, 10, -4 },
{ 23412, 10, -4 },
{ 37072, 10, -4 },
{ 55484, 10, -4 },
{ 49392, 10, -4 },
{ 40732, 10, -4 },
{ 20843, 10, -4 },
{ 38163, 10, -4 },
{ 5016, 10, -4 },
{ 10016, 10, -4 },
{ 11707, 10, -4 },
{ 19797, 10, -4 },
{ 29503, 10, -4 },
{ 38163, 10, -4 },
{ 29503, 10, -4 },
{ 46823, 10, -4 },
{ 46823, 10, -4 },
{ 46823, 10, -4 },
{ 38163, 10, -4 },
{ 38163, 10, -4 },
{ 55484, 10, -4 },
{ 46823, 10, -4 },
{ 38163, 10, -4 },
{ 55484, 10, -4 },
{ 64144, 10, -4 },
{ 64144, 10, -4 },
{ 72804, 10, -4 },
{ 72804, 10, -4 },
{ 32072, 10, -4 },
{ 40732, 10, -4 },
{ 0, 10, 0 },
{ 867, 10, -4 },
{ 11932, 10, -4 },
{ 4352, 10, -4 },
{ 6691, 10, -4 },
{ 14807, 10, -4 },
{ 25997, 10, -4 },
{ 20446, 10, -4 },
{ 24134, 10, -4 },
{ 46823, 10, -4 },
{ 32794, 10, -4 },
{ 52193, 10, -4 },
{ 32057, 10, -4 },
{ 36043, 10, -4 },
{ 38163, 10, -4 },
{ 52193, 10, -4 },
{ 44363, 10, -4 },
{ 38163, 10, -4 },
{ 31963, 10, -4 },
{ 50114, 10, -4 },
{ 64144, 10, -4 },
{ 64144, 10, -4 },
{ 78174, 10, -4 },
{ 78174, 10, -4 },
{ 54762, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 7986, 10, -3 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 6986, 10, -3 },
{ 7986, 10, -3 },
{ 73224, 10, -4 },
{ 81885, 10, -4 },
{ 65793, 10, -4 },
{ 79806, 10, -4 },
{ 6486, 10, -3 },
{ 6986, 10, -3 },
{ 5486, 10, -3 },
{ 9486, 10, -3 },
{ 8486, 10, -3 },
{ 6486, 10, -3 },
{ 9986, 10, -3 },
{ 4986, 10, -3 },
{ 9986, 10, -3 },
{ 5486, 10, -3 },
{ 10986, 10, -3 },
{ 10986, 10, -3 },
{ 9486, 10, -3 },
{ 11486, 10, -3 },
{ 9986, 10, -3 },
{ 10986, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 76869, 10, -4 },
{ 68617, 10, -4 },
{ 87781, 10, -4 },
{ 84406, 10, -4 },
{ 62149, 10, -4 },
{ 60424, 10, -4 },
{ 79806, 10, -4 },
{ 85971, 10, -4 },
{ 5176, 10, -3 },
{ 10106, 10, -3 },
{ 8296, 10, -3 },
{ 6796, 10, -3 },
{ 100937, 10, -4 },
{ 94034, 10, -4 },
{ 4366, 10, -3 },
{ 5176, 10, -3 },
{ 10986, 10, -3 },
{ 11606, 10, -3 },
{ 10986, 10, -3 },
{ 11296, 10, -3 },
{ 8866, 10, -3 },
{ 12106, 10, -3 },
{ 9676, 10, -3 },
{ 11296, 10, -3 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
16,
18,
20,
21,
21,
24,
25,
26,
27
},
aid2 {
14,
15,
18,
20,
19,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 7
},
{
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 '00000371E07B31800000000000000000000000000001600000003060
00000000000000014000001F00100800000D08C1981432C883C00200880225D258008200002102
00088801087488086032C09591942008609400C8C8071888C08E80000000000000200000000000
000040000000000000'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 "(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-
trifluoroacetic acid"
},
{
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 "(2S)-2-phenyl-N-[2-(1-pyrrolidinyl)phenyl]butanamide;2,2,2
-trifluoroacetic acid"
},
{
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 "(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)but
anamide;2,2,2-trifluoroacetic acid"
},
{
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 "(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-
trifluoroacetic acid"
},
{
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 "(2S)-2-phenyl-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-
tris(fluoranyl)ethanoic acid"
},
{
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 "(2S)-2-phenyl-N-(2-pyrrolidinophenyl)butyramide;2,2,2-trif
luoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H24N2O.C2HF3O2/c1-2-17(16-10-4-3-5-11-16)20(23
)21-18-12-6-7-13-19(18)22-14-8-9-15-22;3-2(4,5)1(6)7/h3-7,10-13,17H,2,8-9,14-1
5H2,1H3,(H,21,23);(H,6,7)/t17-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZNDBLWURYCQZKZ-LMOVPXPDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.18172715"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25F3N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O"
},
{
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@@H](C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F
)F)O"
},
{
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 { 696, 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 "422.18172715"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}