PC-Compounds ::= {
{
id {
id cid 52914890
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
29,
29,
29,
19,
30,
53,
30,
13,
14,
18,
19,
20,
45,
10,
12,
19,
31,
11,
32,
33,
17,
34,
35,
17,
21,
15,
36,
37,
16,
38,
39,
16,
40,
41,
42,
43,
22,
20,
23,
26,
24,
44,
25,
46,
27,
47,
25,
48,
49,
28,
50,
28,
51,
52,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 19,
below 31,
parity any,
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
},
conformers {
{
x {
{ 39979, 10, -4 },
{ 26318, 10, -4 },
{ 29979, 10, -4 },
{ 2858, 10, -3 },
{ 52299, 10, -4 },
{ 43639, 10, -4 },
{ 64614, 10, -4 },
{ 45044, 10, -4 },
{ 32152, 10, -4 },
{ 37988, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 74561, 10, -4 },
{ 62518, 10, -4 },
{ 78612, 10, -4 },
{ 71169, 10, -4 },
{ 2269, 10, -3 },
{ 57935, 10, -4 },
{ 35259, 10, -4 },
{ 4815, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 61042, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 41472, 10, -4 },
{ 54364, 10, -4 },
{ 44579, 10, -4 },
{ 34979, 10, -4 },
{ 43639, 10, -4 },
{ 38277, 10, -4 },
{ 42597, 10, -4 },
{ 42597, 10, -4 },
{ 29642, 10, -4 },
{ 37526, 10, -4 },
{ 80461, 10, -4 },
{ 73282, 10, -4 },
{ 56625, 10, -4 },
{ 59986, 10, -4 },
{ 82248, 10, -4 },
{ 83987, 10, -4 },
{ 67516, 10, -4 },
{ 7577, 10, -3 },
{ 1403, 10, -3 },
{ 49184, 10, -4 },
{ 1403, 10, -3 },
{ 67109, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 35405, 10, -4 },
{ 5629, 10, -3 },
{ 40438, 10, -4 },
{ 57669, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 84841, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 83584, 10, -4 },
{ 7946, 10, -3 },
{ 67893, 10, -4 },
{ 59845, 10, -4 },
{ 51798, 10, -4 },
{ 64845, 10, -4 },
{ 84613, 10, -4 },
{ 73807, 10, -4 },
{ 7547, 10, -3 },
{ 68792, 10, -4 },
{ 54845, 10, -4 },
{ 91028, 10, -4 },
{ 77398, 10, -4 },
{ 88965, 10, -4 },
{ 69846, 10, -4 },
{ 49845, 10, -4 },
{ 100533, 10, -4 },
{ 64845, 10, -4 },
{ 54845, 10, -4 },
{ 96408, 10, -4 },
{ 107976, 10, -4 },
{ 105914, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 68855, 10, -4 },
{ 55698, 10, -4 },
{ 63993, 10, -4 },
{ 46129, 10, -4 },
{ 48706, 10, -4 },
{ 86518, 10, -4 },
{ 90679, 10, -4 },
{ 75733, 10, -4 },
{ 68147, 10, -4 },
{ 70448, 10, -4 },
{ 78561, 10, -4 },
{ 63782, 10, -4 },
{ 64635, 10, -4 },
{ 76046, 10, -4 },
{ 74846, 10, -4 },
{ 43645, 10, -4 },
{ 101811, 10, -4 },
{ 67946, 10, -4 },
{ 51746, 10, -4 },
{ 9513, 10, -3 },
{ 113869, 10, -4 },
{ 110528, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
12,
17,
18,
18,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
19,
17,
21,
22,
20,
23,
26,
24,
25,
27,
25,
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 { 501, 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 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 "2021.05.07"
},
value binary '00000371E07B31800000000000000000000000000001E20000003060
00000000000060014000001F00100800000D08C1981430C883C00200880225D258008200002102
00088801087488086032C09591942008609400C8C8071888C08E80000000001000200000000000
200041000008000000'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-(2-pyrrolidin-1-ylphenyl)indane-1-carboxamide;2,2,2-trif
luoroacetic 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 "N-[2-(1-pyrrolidinyl)phenyl]-2,3-dihydro-1H-indene-1-carbo
xamide;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 "N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-i
ndene-1-carboxamide;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 "N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-indene-1-carbox
amide;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 "N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-indene-1-carbox
amide;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 "N-(2-pyrrolidinophenyl)indane-1-carboxamide;2,2,2-trifluor
oacetic 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/C20H22N2O.C2HF3O2/c23-20(17-12-11-15-7-1-2-8-16(1
5)17)21-18-9-3-4-10-19(18)22-13-5-6-14-22;3-2(4,5)1(6)7/h1-4,7-10,17H,5-6,11-1
4H2,(H,21,23);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPPNPCJNBJDLFB-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.16607709"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23F3N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCC4=CC=CC=C34.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 "C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCC4=CC=CC=C34.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 "420.16607709"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}