PC-Compounds ::= {
{
id {
id cid 69045311
},
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,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
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,
20,
26,
23,
32,
10,
11,
13,
21,
22,
63,
23,
28,
29,
24,
27,
32,
15,
16,
23,
12,
14,
42,
17,
43,
44,
18,
45,
46,
19,
47,
48,
21,
49,
50,
22,
51,
52,
18,
53,
54,
55,
56,
20,
57,
58,
24,
25,
59,
60,
61,
62,
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 11,
above 6,
top 12,
bottom 14,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 19,
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 {
{ 105, 10, -1 },
{ 95, 10, -1 },
{ 8366, 10, -3 },
{ 3, 10, 0 },
{ 49019, 10, -4 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 6634, 10, -3 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 3134, 10, -3 },
{ 4866, 10, -3 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 75, 10, -1 },
{ 3134, 10, -3 },
{ 4866, 10, -3 },
{ 35, 10, -1 },
{ 6634, 10, -3 },
{ 8, 10, 0 },
{ 8366, 10, -3 },
{ 75, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 9, 10, 0 },
{ 75, 10, -1 },
{ 5768, 10, -3 },
{ 95, 10, -1 },
{ 8, 10, 0 },
{ 5768, 10, -3 },
{ 9, 10, 0 },
{ 6634, 10, -3 },
{ 49019, 10, -4 },
{ 6634, 10, -3 },
{ 49019, 10, -4 },
{ 5768, 10, -3 },
{ 519, 10, -2 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 3525, 10, -3 },
{ 3525, 10, -3 },
{ 54174, 10, -4 },
{ 61077, 10, -4 },
{ 29219, 10, -4 },
{ 25234, 10, -4 },
{ 54766, 10, -4 },
{ 50781, 10, -4 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 75826, 10, -4 },
{ 68923, 10, -4 },
{ 25234, 10, -4 },
{ 29219, 10, -4 },
{ 50781, 10, -4 },
{ 54766, 10, -4 },
{ 4, 10, 0 },
{ 64219, 10, -4 },
{ 60234, 10, -4 },
{ 85781, 10, -4 },
{ 89766, 10, -4 },
{ 71015, 10, -4 },
{ 78985, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 931, 10, -2 },
{ 688, 10, -2 },
{ 769, 10, -2 },
{ 71709, 10, -4 },
{ 4365, 10, -3 },
{ 71709, 10, -4 },
{ 4365, 10, -3 },
{ 5768, 10, -3 }
},
y {
{ 25, 10, -1 },
{ 4232, 10, -3 },
{ 2679, 10, -4 },
{ 3366, 10, -3 },
{ -7321, 10, -4 },
{ 25, 10, -1 },
{ -366, 10, -3 },
{ 25, 10, -1 },
{ -7321, 10, -4 },
{ 1634, 10, -3 },
{ 25, 10, -1 },
{ 3366, 10, -3 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ 1134, 10, -3 },
{ 1134, 10, -3 },
{ 4232, 10, -3 },
{ 4232, 10, -3 },
{ 1634, 10, -3 },
{ 7679, 10, -4 },
{ 134, 10, -3 },
{ 134, 10, -3 },
{ 25, 10, -1 },
{ 2679, 10, -4 },
{ 1634, 10, -3 },
{ -7321, 10, -4 },
{ -1232, 10, -3 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ 1634, 10, -3 },
{ 25, 10, -1 },
{ -1232, 10, -3 },
{ 25, 10, -1 },
{ 3366, 10, -3 },
{ -2232, 10, -3 },
{ 3366, 10, -3 },
{ -2732, 10, -3 },
{ -2732, 10, -3 },
{ -3732, 10, -3 },
{ -3732, 10, -3 },
{ -4232, 10, -3 },
{ 19631, 10, -4 },
{ 29675, 10, -4 },
{ 37646, 10, -4 },
{ 37646, 10, -4 },
{ 29675, 10, -4 },
{ 14219, 10, -4 },
{ 10234, 10, -4 },
{ 17166, 10, -4 },
{ 10263, 10, -4 },
{ 10263, 10, -4 },
{ 17166, 10, -4 },
{ 44441, 10, -4 },
{ 48426, 10, -4 },
{ 48426, 10, -4 },
{ 44441, 10, -4 },
{ 1846, 10, -3 },
{ 22446, 10, -4 },
{ 2416, 10, -4 },
{ -4486, 10, -4 },
{ -4486, 10, -4 },
{ 2416, 10, -4 },
{ -986, 10, -3 },
{ 8506, 10, -4 },
{ 1603, 10, -4 },
{ -13147, 10, -4 },
{ -6244, 10, -4 },
{ -1707, 10, -3 },
{ -1707, 10, -3 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 3056, 10, -3 },
{ 1944, 10, -3 },
{ 1097, 10, -3 },
{ 1324, 10, -3 },
{ 1097, 10, -3 },
{ 25, 10, -1 },
{ 3903, 10, -3 },
{ -2422, 10, -3 },
{ -2422, 10, -3 },
{ -4042, 10, -3 },
{ -4042, 10, -3 },
{ -4852, 10, -3 }
},
style {
annotation {
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
20,
25,
25,
30,
31,
33,
34,
35,
35,
37,
38,
39,
40
},
aid2 {
14,
19,
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 { 894, 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
B1020000000000014000001E02100000000CEEE19826320083C004008802215210008200002405
00088AC1880EC80A663281F73997310864D60198A987BCC8E08E84000020000000040800004000
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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-
yl]ethyl]-1-piperidyl]-N,N-dimethyl-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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholin
yl]ethyl]-1-piperidinyl]-N,N-dimethyl-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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morph
olin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxa
mide"
},
{
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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-
yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-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 "4-[2-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)mor
pholin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethyl-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 "4-[2-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-
yl]ethyl]piperidino]-N,N-dimethyl-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/c1-36(2)30(40)31(15-17-35-18-16-31)
38-19-7-6-10-26(38)13-14-32(25-11-12-27(33)28(34)22-25)23-37(20-21-41-32)29(39
)24-8-4-3-5-9-24/h3-5,8-9,11-12,22,26,35H,6-7,10,13-21,23H2,1-2H3/t26?,32-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GMHQLVPQELWANC-AKWYTYQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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(CCNCC1)N2CCCCC2CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)
C5=CC(=C(C=C5)Cl)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(CCNCC1)N2CCCCC2CC[C@]3(CN(CCO3)C(=O)C4=CC=CC=
C4)C5=CC(=C(C=C5)Cl)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 { 651, 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 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}