PC-Compounds ::= {
{
id {
id cid 18677170
},
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,
86,
87,
88,
89,
90,
91,
92,
93
},
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,
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,
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,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43
},
aid2 {
28,
30,
10,
20,
22,
43,
12,
14,
15,
16,
17,
21,
13,
19,
22,
41,
42,
43,
11,
13,
18,
12,
44,
45,
46,
47,
48,
49,
16,
50,
51,
17,
52,
53,
54,
55,
56,
57,
23,
24,
20,
58,
59,
60,
61,
25,
26,
62,
27,
28,
63,
29,
64,
65,
66,
67,
68,
69,
70,
31,
71,
72,
30,
30,
73,
32,
33,
34,
74,
35,
75,
36,
37,
36,
38,
76,
39,
77,
78,
40,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 11,
bottom 13,
below 18,
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,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
{ 147341, 10, -4 },
{ 137341, 10, -4 },
{ 126002, 10, -4 },
{ 9136, 10, -3 },
{ 3135, 10, -3 },
{ 97341, 10, -4 },
{ 87341, 10, -4 },
{ 108681, 10, -4 },
{ 1403, 10, -3 },
{ 117341, 10, -4 },
{ 112341, 10, -4 },
{ 102341, 10, -4 },
{ 108681, 10, -4 },
{ 102341, 10, -4 },
{ 87341, 10, -4 },
{ 97341, 10, -4 },
{ 82341, 10, -4 },
{ 122341, 10, -4 },
{ 117341, 10, -4 },
{ 126002, 10, -4 },
{ 82341, 10, -4 },
{ 100021, 10, -4 },
{ 132341, 10, -4 },
{ 117341, 10, -4 },
{ 72341, 10, -4 },
{ 87341, 10, -4 },
{ 100021, 10, -4 },
{ 137341, 10, -4 },
{ 122341, 10, -4 },
{ 132341, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 7404, 10, -3 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 6538, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 118167, 10, -4 },
{ 111265, 10, -4 },
{ 96515, 10, -4 },
{ 103418, 10, -4 },
{ 10656, 10, -3 },
{ 102575, 10, -4 },
{ 107091, 10, -4 },
{ 107091, 10, -4 },
{ 81515, 10, -4 },
{ 88418, 10, -4 },
{ 103167, 10, -4 },
{ 96265, 10, -4 },
{ 77592, 10, -4 },
{ 77592, 10, -4 },
{ 113356, 10, -4 },
{ 121327, 10, -4 },
{ 128122, 10, -4 },
{ 132107, 10, -4 },
{ 88541, 10, -4 },
{ 135441, 10, -4 },
{ 111141, 10, -4 },
{ 72341, 10, -4 },
{ 66141, 10, -4 },
{ 72341, 10, -4 },
{ 92711, 10, -4 },
{ 90441, 10, -4 },
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{ 102141, 10, -4 },
{ 106127, 10, -4 },
{ 119241, 10, -4 },
{ 9673, 10, -3 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 84821, 10, -4 },
{ 88806, 10, -4 },
{ 69365, 10, -4 },
{ 61394, 10, -4 },
{ 7094, 10, -3 },
{ 68671, 10, -4 },
{ 7714, 10, -3 },
{ 5362, 10, -3 },
{ 5135, 10, -3 },
{ 5982, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 2269, 10, -3 }
},
y {
{ 8769, 10, -3 },
{ 10501, 10, -3 },
{ 65369, 10, -4 },
{ 55369, 10, -4 },
{ 6635, 10, -3 },
{ 8769, 10, -3 },
{ 10501, 10, -3 },
{ 55369, 10, -4 },
{ 6635, 10, -3 },
{ 70369, 10, -4 },
{ 7903, 10, -3 },
{ 7903, 10, -3 },
{ 65369, 10, -4 },
{ 9635, 10, -3 },
{ 8769, 10, -3 },
{ 10501, 10, -3 },
{ 9635, 10, -3 },
{ 7903, 10, -3 },
{ 50369, 10, -4 },
{ 55369, 10, -4 },
{ 113671, 10, -4 },
{ 50369, 10, -4 },
{ 7903, 10, -3 },
{ 8769, 10, -3 },
{ 113671, 10, -4 },
{ 122331, 10, -4 },
{ 40369, 10, -4 },
{ 8769, 10, -3 },
{ 9635, 10, -3 },
{ 9635, 10, -3 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 40369, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 10369, 10, -4 },
{ 40369, 10, -4 },
{ 5369, 10, -4 },
{ 35369, 10, -4 },
{ 7135, 10, -3 },
{ 5635, 10, -3 },
{ 7135, 10, -3 },
{ 8115, 10, -3 },
{ 85135, 10, -4 },
{ 76909, 10, -4 },
{ 72924, 10, -4 },
{ 71196, 10, -4 },
{ 64293, 10, -4 },
{ 92365, 10, -4 },
{ 100335, 10, -4 },
{ 85569, 10, -4 },
{ 81584, 10, -4 },
{ 107131, 10, -4 },
{ 111116, 10, -4 },
{ 100335, 10, -4 },
{ 92365, 10, -4 },
{ 4562, 10, -3 },
{ 4562, 10, -3 },
{ 49543, 10, -4 },
{ 56446, 10, -4 },
{ 113671, 10, -4 },
{ 7366, 10, -3 },
{ 8769, 10, -3 },
{ 119871, 10, -4 },
{ 113671, 10, -4 },
{ 107471, 10, -4 },
{ 119231, 10, -4 },
{ 1277, 10, -2 },
{ 125431, 10, -4 },
{ 34543, 10, -4 },
{ 41446, 10, -4 },
{ 101719, 10, -4 },
{ 22269, 10, -4 },
{ 46569, 10, -4 },
{ 22269, 10, -4 },
{ 4543, 10, -4 },
{ 11446, 10, -4 },
{ 45119, 10, -4 },
{ 45119, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 40739, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 7672, 10, -3 },
{ 7445, 10, -3 },
{ 65981, 10, -4 },
{ 5635, 10, -3 },
{ 5015, 10, -3 },
{ 5635, 10, -3 },
{ 7755, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
18,
18,
23,
24,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
11,
23,
24,
28,
29,
30,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 769, 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 9
},
{
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 '00000371F07FB0000600000000000000000000000000000000003C78
81000000000000014000001E02000000000C6EE198263200830004008802215290000200002005
00088A41080A880A663281B71997300026C60198A80798C8E08E84000220000000040800044000
000008000000000000'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-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazin-1-yl)
ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide"
},
{
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-(3,4-dichlorophenyl)-2-[2-(4-propan-2-yl-1-piperaziny
l)ethyl]-4-morpholinyl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide"
},
{
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-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-y
l)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimeth
ylformamide"
},
{
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-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-y
l)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide"
},
{
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-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-y
l)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylmethanamide"
},
{
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-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazino)ethy
l]morpholino]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H43Cl2N3O2.C3H7NO/c1-5-24-17-25(6-2)19-26(18-2
4)20-30(37)36-15-16-38-31(22-36,27-7-8-28(32)29(33)21-27)9-10-34-11-13-35(14-1
2-34)23(3)4;1-4(2)3-5/h7-8,17-19,21,23H,5-6,9-16,20,22H2,1-4H3;3H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FFYUFYMRDOQKAL-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 "632.3259969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C34H50Cl2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "633.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)C)C4=CC(=
C(C=C4)Cl)Cl)CC.CN(C)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)C)C4=CC(=
C(C=C4)Cl)Cl)CC.CN(C)C=O"
},
{
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 "632.3259969"
}
},
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 2,
tautomers -1
}
}
}