PC-Compounds ::= {
{
id {
id cid 60196404
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
element {
cl,
cl,
cl,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
34,
37,
85,
24,
27,
18,
33,
11,
16,
17,
14,
15,
19,
18,
29,
30,
25,
28,
33,
12,
13,
18,
14,
43,
44,
15,
45,
46,
47,
48,
49,
50,
20,
51,
52,
21,
53,
54,
22,
55,
56,
23,
57,
58,
23,
59,
60,
24,
61,
62,
63,
64,
25,
26,
65,
66,
31,
32,
28,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
34,
77,
35,
78,
36,
37,
37,
79,
38,
39,
40,
80,
41,
81,
42,
82,
42,
83,
84
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 4,
top 22,
bottom 25,
below 26,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 124914, 10, -4 },
{ 114914, 10, -4 },
{ 0, 10, 0 },
{ 103574, 10, -4 },
{ 58486, 10, -4 },
{ 68933, 10, -4 },
{ 55066, 10, -4 },
{ 74914, 10, -4 },
{ 73574, 10, -4 },
{ 86253, 10, -4 },
{ 64914, 10, -4 },
{ 59914, 10, -4 },
{ 74914, 10, -4 },
{ 64914, 10, -4 },
{ 79914, 10, -4 },
{ 51645, 10, -4 },
{ 48637, 10, -4 },
{ 64914, 10, -4 },
{ 79914, 10, -4 },
{ 41797, 10, -4 },
{ 3879, 10, -3 },
{ 89914, 10, -4 },
{ 35369, 10, -4 },
{ 94914, 10, -4 },
{ 86253, 10, -4 },
{ 99914, 10, -4 },
{ 103574, 10, -4 },
{ 94914, 10, -4 },
{ 73574, 10, -4 },
{ 82234, 10, -4 },
{ 109914, 10, -4 },
{ 94914, 10, -4 },
{ 77593, 10, -4 },
{ 114914, 10, -4 },
{ 99914, 10, -4 },
{ 77593, 10, -4 },
{ 109914, 10, -4 },
{ 86253, 10, -4 },
{ 68933, 10, -4 },
{ 86253, 10, -4 },
{ 68933, 10, -4 },
{ 77593, 10, -4 },
{ 55164, 10, -4 },
{ 55164, 10, -4 },
{ 8074, 10, -3 },
{ 73837, 10, -4 },
{ 59087, 10, -4 },
{ 6599, 10, -3 },
{ 84663, 10, -4 },
{ 84663, 10, -4 },
{ 57751, 10, -4 },
{ 51645, 10, -4 },
{ 46517, 10, -4 },
{ 54006, 10, -4 },
{ 74087, 10, -4 },
{ 8099, 10, -3 },
{ 43918, 10, -4 },
{ 36428, 10, -4 },
{ 32684, 10, -4 },
{ 3879, 10, -3 },
{ 9574, 10, -3 },
{ 88837, 10, -4 },
{ 31384, 10, -4 },
{ 3, 10, 0 },
{ 84133, 10, -4 },
{ 80148, 10, -4 },
{ 105694, 10, -4 },
{ 10968, 10, -3 },
{ 90928, 10, -4 },
{ 98899, 10, -4 },
{ 79774, 10, -4 },
{ 73574, 10, -4 },
{ 67374, 10, -4 },
{ 79134, 10, -4 },
{ 87603, 10, -4 },
{ 85334, 10, -4 },
{ 113014, 10, -4 },
{ 88714, 10, -4 },
{ 96814, 10, -4 },
{ 91623, 10, -4 },
{ 63563, 10, -4 },
{ 91623, 10, -4 },
{ 63563, 10, -4 },
{ 77593, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 7352, 10, -3 },
{ 90841, 10, -4 },
{ 5852, 10, -3 },
{ 512, 10, -2 },
{ 108501, 10, -4 },
{ 412, 10, -2 },
{ 92578, 10, -4 },
{ 7352, 10, -3 },
{ 105841, 10, -4 },
{ 412, 10, -2 },
{ 90841, 10, -4 },
{ 82181, 10, -4 },
{ 90841, 10, -4 },
{ 7352, 10, -3 },
{ 82181, 10, -4 },
{ 101974, 10, -4 },
{ 84918, 10, -4 },
{ 100841, 10, -4 },
{ 6486, 10, -3 },
{ 103711, 10, -4 },
{ 86654, 10, -4 },
{ 6486, 10, -3 },
{ 9605, 10, -3 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 6486, 10, -3 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 115841, 10, -4 },
{ 100841, 10, -4 },
{ 6486, 10, -3 },
{ 7352, 10, -3 },
{ 362, 10, -2 },
{ 7352, 10, -3 },
{ 82181, 10, -4 },
{ 262, 10, -2 },
{ 82181, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 86166, 10, -4 },
{ 78196, 10, -4 },
{ 92962, 10, -4 },
{ 96947, 10, -4 },
{ 714, 10, -2 },
{ 67415, 10, -4 },
{ 78196, 10, -4 },
{ 86166, 10, -4 },
{ 103051, 10, -4 },
{ 108174, 10, -4 },
{ 79092, 10, -4 },
{ 81818, 10, -4 },
{ 6274, 10, -3 },
{ 58754, 10, -4 },
{ 109537, 10, -4 },
{ 106811, 10, -4 },
{ 85577, 10, -4 },
{ 80453, 10, -4 },
{ 66981, 10, -4 },
{ 70966, 10, -4 },
{ 1008, 10, -2 },
{ 9295, 10, -3 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 115841, 10, -4 },
{ 122041, 10, -4 },
{ 115841, 10, -4 },
{ 95472, 10, -4 },
{ 97741, 10, -4 },
{ 10621, 10, -3 },
{ 59491, 10, -4 },
{ 7352, 10, -3 },
{ 8755, 10, -3 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 5852, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
26,
26,
31,
32,
34,
35,
36,
36,
38,
39,
40,
41
},
aid2 {
22,
31,
32,
34,
35,
37,
37,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 886, 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 '00000371F07FB0000600000000000000000000000000000000003C78
B1020000000000014000001E02000000000CCEE198263200830004008802215210008200002405
00088A41880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000
000008000000000000'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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide;hydrochloride"
},
{
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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl
]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide;hydrochloride"
},
{
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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochl
oride"
},
{
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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide;hydrochloride"
},
{
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 "1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2
-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide;hydrochloride"
},
{
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 "1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-N,N-dimethyl-4-piperidino-isonipecotamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H42Cl2N4O3.ClH/c1-35(2)30(40)31(38-16-7-4-8-17
-38)13-18-36(19-14-31)20-15-32(26-11-12-27(33)28(34)23-26)24-37(21-22-41-32)29
(39)25-9-5-3-6-10-25;/h3,5-6,9-12,23H,4,7-8,13-22,24H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WOWWMEJZBIHYNI-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 "636.240074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H43Cl3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "638.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=
C(C=C4)Cl)Cl)N5CCCCC5.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=
C(C=C4)Cl)Cl)N5CCCCC5.Cl"
},
{
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 { 563, 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 "636.240074"
}
},
count {
heavy-atom 42,
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
}
}
}