PC-Compounds ::= {
{
id {
id cid 46919619
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
33,
36,
23,
26,
17,
32,
10,
15,
16,
13,
14,
18,
17,
28,
29,
24,
27,
32,
11,
12,
17,
13,
42,
43,
14,
44,
45,
46,
47,
48,
49,
19,
50,
51,
20,
52,
53,
21,
54,
55,
22,
56,
57,
22,
58,
59,
23,
60,
61,
62,
63,
24,
25,
64,
65,
30,
31,
27,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
33,
76,
34,
77,
35,
36,
36,
78,
37,
38,
39,
79,
40,
80,
41,
81,
41,
82,
83
},
order {
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 23,
above 3,
top 21,
bottom 24,
below 25,
parity clockwise,
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
},
conformers {
{
x {
{ 109544, 10, -4 },
{ 99544, 10, -4 },
{ 88204, 10, -4 },
{ 43116, 10, -4 },
{ 53564, 10, -4 },
{ 39696, 10, -4 },
{ 59544, 10, -4 },
{ 58204, 10, -4 },
{ 70884, 10, -4 },
{ 49544, 10, -4 },
{ 59544, 10, -4 },
{ 44544, 10, -4 },
{ 64544, 10, -4 },
{ 49544, 10, -4 },
{ 36276, 10, -4 },
{ 33268, 10, -4 },
{ 49544, 10, -4 },
{ 64544, 10, -4 },
{ 26428, 10, -4 },
{ 2342, 10, -3 },
{ 74544, 10, -4 },
{ 2, 10, 0 },
{ 79544, 10, -4 },
{ 70884, 10, -4 },
{ 84544, 10, -4 },
{ 88204, 10, -4 },
{ 79544, 10, -4 },
{ 58204, 10, -4 },
{ 66865, 10, -4 },
{ 94544, 10, -4 },
{ 79544, 10, -4 },
{ 62224, 10, -4 },
{ 99544, 10, -4 },
{ 84544, 10, -4 },
{ 62224, 10, -4 },
{ 94544, 10, -4 },
{ 70884, 10, -4 },
{ 53564, 10, -4 },
{ 70884, 10, -4 },
{ 53564, 10, -4 },
{ 62224, 10, -4 },
{ 6537, 10, -3 },
{ 58468, 10, -4 },
{ 39795, 10, -4 },
{ 39795, 10, -4 },
{ 69294, 10, -4 },
{ 69294, 10, -4 },
{ 43718, 10, -4 },
{ 50621, 10, -4 },
{ 42382, 10, -4 },
{ 36276, 10, -4 },
{ 31148, 10, -4 },
{ 38637, 10, -4 },
{ 58718, 10, -4 },
{ 65621, 10, -4 },
{ 28548, 10, -4 },
{ 21059, 10, -4 },
{ 17314, 10, -4 },
{ 23421, 10, -4 },
{ 8037, 10, -3 },
{ 73468, 10, -4 },
{ 16015, 10, -4 },
{ 14631, 10, -4 },
{ 68764, 10, -4 },
{ 64778, 10, -4 },
{ 90325, 10, -4 },
{ 9431, 10, -3 },
{ 75559, 10, -4 },
{ 8353, 10, -3 },
{ 64404, 10, -4 },
{ 58204, 10, -4 },
{ 52004, 10, -4 },
{ 63765, 10, -4 },
{ 72234, 10, -4 },
{ 69965, 10, -4 },
{ 97644, 10, -4 },
{ 73344, 10, -4 },
{ 81444, 10, -4 },
{ 76253, 10, -4 },
{ 48194, 10, -4 },
{ 76253, 10, -4 },
{ 48194, 10, -4 },
{ 62224, 10, -4 }
},
y {
{ 125, 10, -2 },
{ 2982, 10, -3 },
{ -9821, 10, -4 },
{ 47481, 10, -4 },
{ -1982, 10, -3 },
{ 31557, 10, -4 },
{ 125, 10, -2 },
{ 4482, 10, -3 },
{ -1982, 10, -3 },
{ 2982, 10, -3 },
{ 2982, 10, -3 },
{ 2116, 10, -3 },
{ 2116, 10, -3 },
{ 125, 10, -2 },
{ 40954, 10, -4 },
{ 23898, 10, -4 },
{ 3982, 10, -3 },
{ 384, 10, -3 },
{ 4269, 10, -3 },
{ 25633, 10, -4 },
{ 384, 10, -3 },
{ 3503, 10, -3 },
{ -4821, 10, -4 },
{ -9821, 10, -4 },
{ 384, 10, -3 },
{ -1982, 10, -3 },
{ -2482, 10, -3 },
{ 5482, 10, -3 },
{ 3982, 10, -3 },
{ 384, 10, -3 },
{ 125, 10, -2 },
{ -2482, 10, -3 },
{ 125, 10, -2 },
{ 2116, 10, -3 },
{ -3482, 10, -3 },
{ 2116, 10, -3 },
{ -3982, 10, -3 },
{ -3982, 10, -3 },
{ -4982, 10, -3 },
{ -4982, 10, -3 },
{ -5482, 10, -3 },
{ 31941, 10, -4 },
{ 35926, 10, -4 },
{ 25146, 10, -4 },
{ 17175, 10, -4 },
{ 17175, 10, -4 },
{ 25146, 10, -4 },
{ 1038, 10, -3 },
{ 6394, 10, -4 },
{ 4203, 10, -3 },
{ 47154, 10, -4 },
{ 18071, 10, -4 },
{ 20797, 10, -4 },
{ 1719, 10, -4 },
{ -2266, 10, -4 },
{ 48516, 10, -4 },
{ 4579, 10, -3 },
{ 24556, 10, -4 },
{ 19433, 10, -4 },
{ 596, 10, -3 },
{ 9946, 10, -4 },
{ 39779, 10, -4 },
{ 3193, 10, -3 },
{ -3994, 10, -4 },
{ -10897, 10, -4 },
{ -25647, 10, -4 },
{ -18744, 10, -4 },
{ -2957, 10, -3 },
{ -2957, 10, -3 },
{ 5482, 10, -3 },
{ 6102, 10, -3 },
{ 5482, 10, -3 },
{ 34451, 10, -4 },
{ 3672, 10, -3 },
{ 4519, 10, -3 },
{ -153, 10, -3 },
{ 125, 10, -2 },
{ 2653, 10, -3 },
{ -3672, 10, -3 },
{ -3672, 10, -3 },
{ -5292, 10, -3 },
{ -5292, 10, -3 },
{ -6102, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
25,
25,
30,
31,
33,
34,
35,
35,
37,
38,
39,
40
},
aid2 {
21,
30,
31,
33,
34,
36,
36,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 0
},
{
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-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]
ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide"
},
{
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-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]
ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide"
},
{
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-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholi
n-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxam
ide"
},
{
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-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]
ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide"
},
{
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-[(2R)-2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpho
lin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide"
},
{
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-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]
ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide"
},
{
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/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/t32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RVQZVVJLIUXDPN-YTTGMZPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "600.2633966"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H42Cl2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.6"
},
{
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"
},
{
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)CC[C@]2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=C
C(=C(C=C4)Cl)Cl)N5CCCCC5"
},
{
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 "600.2633966"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}