PC-Compounds ::= {
{
id {
id cid 10190135
},
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
},
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,
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,
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,
35,
35,
36,
37,
37,
39,
39,
40,
41,
41,
42,
43,
43,
44
},
aid2 {
36,
38,
40,
42,
25,
29,
19,
34,
12,
17,
18,
15,
16,
20,
19,
30,
31,
26,
28,
34,
13,
14,
19,
15,
45,
46,
16,
47,
48,
49,
50,
51,
52,
21,
53,
54,
22,
55,
56,
23,
57,
58,
24,
59,
60,
24,
61,
62,
25,
63,
64,
65,
66,
26,
27,
67,
68,
32,
33,
29,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
36,
79,
37,
80,
35,
39,
81,
82,
38,
38,
83,
40,
41,
42,
43,
84,
44,
44,
85,
86
},
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,
single,
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,
84,
85,
86
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 94641, 10, -4 },
{ 114641, 10, -4 },
{ 49641, 10, -4 },
{ 60038, 10, -4 },
{ 84641, 10, -4 },
{ 70962, 10, -4 },
{ 63301, 10, -4 },
{ 48301, 10, -4 },
{ 69641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80359, 10, -4 },
{ 69225, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 88019, 10, -4 },
{ 76886, 10, -4 },
{ 54641, 10, -4 },
{ 86283, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 45981, 10, -4 },
{ 64641, 10, -4 },
{ 54641, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 79641, 10, -4 },
{ 84641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 94641, 10, -4 },
{ 99641, 10, -4 },
{ 99641, 10, -4 },
{ 109641, 10, -4 },
{ 109641, 10, -4 },
{ 114641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 77259, 10, -4 },
{ 85108, 10, -4 },
{ 66125, 10, -4 },
{ 63399, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 91119, 10, -4 },
{ 93845, 10, -4 },
{ 79986, 10, -4 },
{ 72136, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 92483, 10, -4 },
{ 87359, 10, -4 },
{ 70467, 10, -4 },
{ 63564, 10, -4 },
{ 63564, 10, -4 },
{ 70467, 10, -4 },
{ 48815, 10, -4 },
{ 55718, 10, -4 },
{ 48671, 10, -4 },
{ 40201, 10, -4 },
{ 37932, 10, -4 },
{ 37932, 10, -4 },
{ 40201, 10, -4 },
{ 48671, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 78815, 10, -4 },
{ 85718, 10, -4 },
{ 23291, 10, -4 },
{ 96541, 10, -4 },
{ 112741, 10, -4 },
{ 120841, 10, -4 }
},
y {
{ 13469, 10, -4 },
{ 3469, 10, -4 },
{ -51172, 10, -4 },
{ -51172, 10, -4 },
{ -25192, 10, -4 },
{ 46977, 10, -4 },
{ -16531, 10, -4 },
{ 34896, 10, -4 },
{ 8469, 10, -4 },
{ 37129, 10, -4 },
{ -25192, 10, -4 },
{ 28469, 10, -4 },
{ 23469, 10, -4 },
{ 23469, 10, -4 },
{ 13469, 10, -4 },
{ 13469, 10, -4 },
{ 31476, 10, -4 },
{ 44744, 10, -4 },
{ 37129, 10, -4 },
{ -1531, 10, -4 },
{ 37904, 10, -4 },
{ 51172, 10, -4 },
{ -6531, 10, -4 },
{ 47752, 10, -4 },
{ -16531, 10, -4 },
{ -16531, 10, -4 },
{ -11531, 10, -4 },
{ -33852, 10, -4 },
{ -33852, 10, -4 },
{ 45789, 10, -4 },
{ 28469, 10, -4 },
{ -1531, 10, -4 },
{ -16531, 10, -4 },
{ -25192, 10, -4 },
{ -33852, 10, -4 },
{ 3469, 10, -4 },
{ -11531, 10, -4 },
{ -1531, 10, -4 },
{ -33852, 10, -4 },
{ -42512, 10, -4 },
{ -25192, 10, -4 },
{ -42512, 10, -4 },
{ -25192, 10, -4 },
{ -33852, 10, -4 },
{ 22392, 10, -4 },
{ 29295, 10, -4 },
{ 29295, 10, -4 },
{ 22392, 10, -4 },
{ 7642, 10, -4 },
{ 14545, 10, -4 },
{ 14545, 10, -4 },
{ 7642, 10, -4 },
{ 26107, 10, -4 },
{ 27491, 10, -4 },
{ 50114, 10, -4 },
{ 42624, 10, -4 },
{ -7358, 10, -4 },
{ -455, 10, -4 },
{ 32535, 10, -4 },
{ 40025, 10, -4 },
{ 56542, 10, -4 },
{ 55158, 10, -4 },
{ -705, 10, -4 },
{ -7608, 10, -4 },
{ 47752, 10, -4 },
{ 53858, 10, -4 },
{ -14411, 10, -4 },
{ -10426, 10, -4 },
{ -39958, 10, -4 },
{ -35972, 10, -4 },
{ -35972, 10, -4 },
{ -39958, 10, -4 },
{ 48889, 10, -4 },
{ 51158, 10, -4 },
{ 42689, 10, -4 },
{ 31569, 10, -4 },
{ 23099, 10, -4 },
{ 25369, 10, -4 },
{ 1569, 10, -4 },
{ -22731, 10, -4 },
{ -35972, 10, -4 },
{ -39958, 10, -4 },
{ -14631, 10, -4 },
{ -19822, 10, -4 },
{ -19822, 10, -4 },
{ -33852, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
27,
27,
32,
33,
36,
37,
39,
39,
40,
41,
42,
43
},
aid2 {
23,
32,
33,
36,
37,
38,
38,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
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 { 977, 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 8
},
{
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
B1020000000000014000001E02000000000CCEE198263200830004008802215210000200002005
00088A41880A880A663281F73997300026C60198A8079CC8E08E84000020000100040800004000
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-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet
yl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)-1-o
xoethyl]-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarbo
xamide"
},
{
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-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet
yl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine
-4-carboxamide"
},
{
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-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet
yl]morpholin-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-[2,3-bis(chloranyl)phenyl]ethanoyl]-2-(3,4-dich
lorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-ca
rboxamide"
},
{
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-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acet
yl]morpholin-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/C33H42Cl4N4O3/c1-38(2)31(43)32(41-14-4-3-5-15-41)
11-16-39(17-12-32)18-13-33(25-9-10-26(34)28(36)22-25)23-40(19-20-44-33)29(42)2
1-24-7-6-8-27(35)30(24)37/h6-10,22H,3-5,11-21,23H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MCMIJZNAHZQAGK-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 "684.198152"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H42Cl4N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "684.5"
},
{
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)CC3=C(C(=CC=C3)Cl)C
l)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)CC3=C(C(=CC=C3)Cl)C
l)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 "682.201102"
}
},
count {
heavy-atom 44,
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
}
}
}