PC-Compounds ::= {
{
id {
id cid 62309
},
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 {
s,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
15,
24,
14,
8,
9,
10,
5,
13,
14,
6,
7,
26,
8,
27,
28,
9,
29,
30,
31,
32,
33,
34,
11,
12,
35,
15,
36,
37,
38,
39,
40,
17,
18,
16,
19,
20,
41,
42,
21,
43,
22,
44,
23,
45,
46,
47,
48,
25,
49,
25,
50,
24,
51,
52,
53
},
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,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 12,
below 35,
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 {
{ 3675, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2057, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 63301, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 14674, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 20016, 10, -4 },
{ 37304, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ -35684, 10, -4 },
{ 25194, 10, -4 },
{ -4806, 10, -4 },
{ 25194, 10, -4 },
{ 15194, 10, -4 },
{ 10194, 10, -4 },
{ 10194, 10, -4 },
{ 194, 10, -4 },
{ 194, 10, -4 },
{ -14806, 10, -4 },
{ -19806, 10, -4 },
{ -19806, 10, -4 },
{ 30194, 10, -4 },
{ 30194, 10, -4 },
{ -29806, 10, -4 },
{ 40194, 10, -4 },
{ 40194, 10, -4 },
{ 25194, 10, -4 },
{ -35684, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ 30194, 10, -4 },
{ -45194, 10, -4 },
{ -45194, 10, -4 },
{ 40194, 10, -4 },
{ 18294, 10, -4 },
{ 1602, 10, -3 },
{ 9118, 10, -4 },
{ 9118, 10, -4 },
{ 1602, 10, -3 },
{ 1271, 10, -4 },
{ -5632, 10, -4 },
{ -5632, 10, -4 },
{ 1271, 10, -4 },
{ -11706, 10, -4 },
{ -1398, 10, -3 },
{ -20882, 10, -4 },
{ -25175, 10, -4 },
{ -22906, 10, -4 },
{ -14436, 10, -4 },
{ 39118, 10, -4 },
{ 4602, 10, -3 },
{ 43294, 10, -4 },
{ 18994, 10, -4 },
{ -33768, 10, -4 },
{ 50564, 10, -4 },
{ 48294, 10, -4 },
{ 39825, 10, -4 },
{ 51394, 10, -4 },
{ 27094, 10, -4 },
{ -5021, 10, -3 },
{ -5021, 10, -3 },
{ 43294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
13,
13,
15,
17,
18,
19,
21,
22,
23
},
aid2 {
15,
24,
12,
17,
18,
19,
21,
22,
23,
25,
25,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 416, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07B20004000000000000000000000000001200000003C40
0000000000000001C000001E04000000000828C5D004B2C1830000088C0025525000830080210A
10488819086488082022E0D191842008608600E8C8071080000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-[1-methyl-2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)-4-piperidinyl]p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)pi
peridin-4-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-[1-methyl-2-(2-thienyl)ethyl]-4-piperidyl]-N-phenyl-p
ropionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13
-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YPOXDUYRRSUFFG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.19223469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)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 "2021.10.14"
},
value fval { 518, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.19223469"
}
},
count {
heavy-atom 25,
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 1,
tautomers -1
}
}
}