PC-Compounds ::= {
{
id {
id cid 10168683
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
39,
40,
40,
41,
42,
42,
43
},
aid2 {
35,
38,
39,
41,
25,
28,
19,
34,
12,
17,
18,
15,
16,
20,
19,
30,
31,
26,
29,
34,
13,
14,
19,
15,
44,
45,
16,
46,
47,
48,
49,
50,
51,
21,
52,
53,
22,
54,
55,
23,
56,
57,
24,
58,
59,
24,
60,
61,
25,
62,
63,
64,
65,
26,
27,
66,
67,
32,
33,
29,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
35,
78,
36,
79,
37,
38,
38,
80,
39,
40,
41,
42,
81,
43,
43,
82,
83
},
order {
single,
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 5,
top 23,
bottom 26,
below 27,
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
},
conformers {
{
x {
{ 109544, 10, -4 },
{ 99544, 10, -4 },
{ 44903, 10, -4 },
{ 44903, 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 },
{ 53564, 10, -4 },
{ 70884, 10, -4 },
{ 53564, 10, -4 },
{ 70884, 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 },
{ 76253, 10, -4 },
{ 62224, 10, -4 }
},
y {
{ 125, 10, -2 },
{ 2982, 10, -3 },
{ -3482, 10, -3 },
{ -5482, 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 },
{ -5292, 10, -3 },
{ -6102, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
27,
27,
32,
33,
35,
36,
37,
37,
39,
40,
41,
42
},
aid2 {
23,
32,
33,
35,
36,
38,
38,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 961, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FB0000700000000000000000000000000000000003C78
B1020000000000014000001E02000000000CCEE198263200830004008802215210008200002405
00088A41880EC80A663281F73997310866C60198AD879CC8E08E84000020000100040800004000
020008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[4-(2,3-dichlorobenzoyl)-2-(3,4-dichlorophenyl)morpho
lin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[(2,3-dichlorophenyl)-oxome
thyl]-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[4-(2,3-dichlorobenzoyl)-2-(3,4-dichlorophenyl)morpho
lin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[4-(2,3-dichlorobenzoyl)-2-(3,4-dichlorophenyl)morpho
lin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[4-[2,3-bis(chloranyl)phenyl]carbonyl-2-(3,4-dichloro
phenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[4-(2,3-dichlorobenzoyl)-2-(3,4-dichlorophenyl)morpho
lin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H40Cl4N4O3/c1-37(2)30(42)31(40-14-4-3-5-15-40)
11-16-38(17-12-31)18-13-32(23-9-10-25(33)27(35)21-23)22-39(19-20-43-32)29(41)2
4-7-6-8-26(34)28(24)36/h6-10,21H,3-5,11-20,22H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MGIMTJDUCNLRFV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 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 "670.182502"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H40Cl4N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "670.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=C(C(=CC=C3)Cl)Cl
)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=C(C(=CC=C3)Cl)Cl
)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "668.185452"
}
},
count {
heavy-atom 43,
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
}
}
}