PC-Compounds ::= {
{
id {
id cid 60506049
},
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,
57,
58,
59,
60,
61
},
element {
f,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32
},
aid2 {
32,
32,
20,
31,
32,
11,
12,
16,
15,
17,
44,
20,
24,
52,
9,
10,
13,
33,
11,
34,
35,
12,
36,
37,
38,
39,
40,
41,
14,
15,
17,
19,
18,
20,
42,
43,
21,
45,
46,
47,
22,
48,
23,
49,
23,
50,
51,
25,
53,
54,
26,
55,
56,
27,
28,
29,
57,
30,
58,
31,
59,
31,
60,
61
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 120561, 10, -4 },
{ 137024, 10, -4 },
{ 75673, 10, -4 },
{ 124133, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 72101, 10, -4 },
{ 49889, 10, -4 },
{ 43211, 10, -4 },
{ 59674, 10, -4 },
{ 46318, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81886, 10, -4 },
{ 84993, 10, -4 },
{ 94778, 10, -4 },
{ 101456, 10, -4 },
{ 97884, 10, -4 },
{ 111241, 10, -4 },
{ 107669, 10, -4 },
{ 114348, 10, -4 },
{ 127239, 10, -4 },
{ 5403, 10, -3 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 46112, 10, -4 },
{ 40179, 10, -4 },
{ 6825, 10, -3 },
{ 66607, 10, -4 },
{ 59004, 10, -4 },
{ 53071, 10, -4 },
{ 48709, 10, -4 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 6796, 10, -3 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 84787, 10, -4 },
{ 78854, 10, -4 },
{ 9953, 10, -3 },
{ 93744, 10, -4 },
{ 115382, 10, -4 },
{ 109595, 10, -4 },
{ 13138, 10, -3 }
},
y {
{ 5417, 10, -3 },
{ 48789, 10, -4 },
{ 458, 10, -4 },
{ 37222, 10, -4 },
{ -3667, 10, -4 },
{ -48277, 10, -4 },
{ 17406, 10, -4 },
{ -22677, 10, -4 },
{ -15234, 10, -4 },
{ -20615, 10, -4 },
{ -5729, 10, -4 },
{ -1111, 10, -3 },
{ -32182, 10, -4 },
{ -3523, 10, -3 },
{ -4023, 10, -3 },
{ 5838, 10, -4 },
{ -4523, 10, -3 },
{ -4023, 10, -3 },
{ -3023, 10, -3 },
{ 7901, 10, -4 },
{ -5023, 10, -3 },
{ -3523, 10, -3 },
{ -4523, 10, -3 },
{ 19468, 10, -4 },
{ 28973, 10, -4 },
{ 31035, 10, -4 },
{ 23592, 10, -4 },
{ 40541, 10, -4 },
{ 25655, 10, -4 },
{ 42603, 10, -4 },
{ 3516, 10, -3 },
{ 46727, 10, -4 },
{ -27292, 10, -4 },
{ -12314, 10, -4 },
{ -20113, 10, -4 },
{ -26812, 10, -4 },
{ -21488, 10, -4 },
{ 468, 10, -4 },
{ -4855, 10, -4 },
{ -1403, 10, -3 },
{ -6231, 10, -4 },
{ 12035, 10, -4 },
{ 6712, 10, -4 },
{ -5417, 10, -3 },
{ -4643, 10, -3 },
{ -4023, 10, -3 },
{ -3403, 10, -3 },
{ -2403, 10, -3 },
{ -5643, 10, -3 },
{ -3213, 10, -3 },
{ -4833, 10, -3 },
{ 2202, 10, -3 },
{ 13272, 10, -4 },
{ 18594, 10, -4 },
{ 3517, 10, -3 },
{ 29847, 10, -4 },
{ 17699, 10, -4 },
{ 45155, 10, -4 },
{ 2104, 10, -3 },
{ 48496, 10, -4 },
{ 42112, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
13,
13,
14,
14,
17,
19,
21,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
15,
17,
14,
15,
17,
19,
21,
22,
23,
23,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 592, 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 5
},
{
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 8
},
{
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 '00000371E07B31800000000000000000000000000001600000003C60
8000000000005801F400001F00100000000D0CC19E1632C6F3C99400A803257254008288202122
200899A0BE6C980C66E2C4B1BB94302864D611C8E80790C0C00EA0000000000200004000000000
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-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-i
ndol-3-yl)-1-piperidyl]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 "N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-i
ndol-3-yl)-1-piperidinyl]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 "N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-meth
yl-1H-indol-3-yl)piperidin-1-yl]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 "N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-i
ndol-3-yl)piperidin-1-yl]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 "N-[2-[4-[bis(fluoranyl)methoxy]phenyl]ethyl]-2-[4-(2-methy
l-1H-indol-3-yl)piperidin-1-yl]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 "N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-i
ndol-3-yl)piperidino]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/C25H29F2N3O2/c1-17-24(21-4-2-3-5-22(21)29-17)19-1
1-14-30(15-12-19)16-23(31)28-13-10-18-6-8-20(9-7-18)32-25(26)27/h2-9,19,25,29H
,10-16H2,1H3,(H,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AQGISKWOEKTAPJ-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 { 53, 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 "441.22278350"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29F2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
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=CC=CC=C2N1)C3CCN(CC3)CC(=O)NCCC4=CC=C(C=C4)OC(F)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=CC=CC=C2N1)C3CCN(CC3)CC(=O)NCCC4=CC=C(C=C4)OC(F)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 { 574, 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 "441.22278350"
}
},
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
}
}
}