PC-Compounds ::= {
{
id {
id cid 60506254
},
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,
25,
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,
26,
52,
53,
54,
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 {
{ 110776, 10, -4 },
{ 107204, 10, -4 },
{ 75673, 10, -4 },
{ 94312, 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 },
{ 65422, 10, -4 },
{ 84993, 10, -4 },
{ 94778, 10, -4 },
{ 78314, 10, -4 },
{ 97884, 10, -4 },
{ 81421, 10, -4 },
{ 91206, 10, -4 },
{ 104097, 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 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 70037, 10, -4 },
{ 61282, 10, -4 },
{ 60808, 10, -4 },
{ 98918, 10, -4 },
{ 72247, 10, -4 },
{ 103951, 10, -4 },
{ 7728, 10, -3 },
{ 102171, 10, -4 }
},
y {
{ 44665, 10, -4 },
{ 61613, 10, -4 },
{ -6985, 10, -4 },
{ 50046, 10, -4 },
{ -1111, 10, -3 },
{ -5572, 10, -3 },
{ 9963, 10, -4 },
{ -3012, 10, -3 },
{ -22677, 10, -4 },
{ -28058, 10, -4 },
{ -13172, 10, -4 },
{ -18553, 10, -4 },
{ -39625, 10, -4 },
{ -42673, 10, -4 },
{ -47673, 10, -4 },
{ -1605, 10, -4 },
{ -52673, 10, -4 },
{ -47673, 10, -4 },
{ -37673, 10, -4 },
{ 458, 10, -4 },
{ -57673, 10, -4 },
{ -42673, 10, -4 },
{ -52673, 10, -4 },
{ 12025, 10, -4 },
{ 17406, 10, -4 },
{ 2153, 10, -3 },
{ 23592, 10, -4 },
{ 28973, 10, -4 },
{ 33098, 10, -4 },
{ 38478, 10, -4 },
{ 40541, 10, -4 },
{ 52108, 10, -4 },
{ -34735, 10, -4 },
{ -19757, 10, -4 },
{ -27556, 10, -4 },
{ -34255, 10, -4 },
{ -28932, 10, -4 },
{ -6975, 10, -4 },
{ -12298, 10, -4 },
{ -21473, 10, -4 },
{ -13674, 10, -4 },
{ 4592, 10, -4 },
{ -731, 10, -4 },
{ -61613, 10, -4 },
{ -53873, 10, -4 },
{ -47673, 10, -4 },
{ -41473, 10, -4 },
{ -31473, 10, -4 },
{ -63873, 10, -4 },
{ -39573, 10, -4 },
{ -55773, 10, -4 },
{ 5828, 10, -4 },
{ 11152, 10, -4 },
{ 21546, 10, -4 },
{ 2202, 10, -3 },
{ 13265, 10, -4 },
{ 18978, 10, -4 },
{ 27695, 10, -4 },
{ 34376, 10, -4 },
{ 43093, 10, -4 },
{ 46215, 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 { 606, 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 1
},
{
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 7
},
{
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
20089920BE6C980C66E2C4B1BB94302864D611C8E80790D0C20EA0000000000200004000000000
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-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[4-(2-met
hyl-1H-indol-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-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[4-(2-met
hyl-1H-indol-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-[[4-(difluoromethoxy)phenyl]methyl]-N-meth
yl-2-[4-(2-methyl-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-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[4-(2-met
hyl-1H-indol-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-[[4-[bis(fluoranyl)methoxy]phenyl]methyl]-N-methyl-2-[4-
(2-methyl-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-[4-(difluoromethoxy)benzyl]-N-methyl-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(21-5-3-4-6-22(21)28-17)19-1
1-13-30(14-12-19)16-23(31)29(2)15-18-7-9-20(10-8-18)32-25(26)27/h3-10,19,25,28
H,11-16H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASKCOQFNLDLGII-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 { 5, 10, 0 }
},
{
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)N(C)CC4=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)N(C)CC4=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 { 486, 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
}
}
}