PC-Compounds ::= {
{
id {
id cid 71457605
},
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
},
element {
cl,
o,
o,
o,
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,
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,
4,
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,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
30,
22,
23,
41,
88,
42,
89,
41,
42,
12,
13,
18,
16,
19,
55,
17,
22,
25,
23,
24,
63,
14,
16,
43,
17,
20,
21,
15,
44,
45,
19,
23,
46,
47,
48,
49,
50,
22,
51,
52,
53,
54,
56,
57,
58,
59,
60,
61,
26,
27,
62,
30,
31,
28,
64,
65,
29,
66,
67,
32,
33,
68,
34,
35,
69,
36,
37,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
38,
83,
38,
84,
85,
40,
41,
86,
42,
87
},
order {
single,
double,
double,
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,
double,
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,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 8,
top 16,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 23,
below 46,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 41,
lbottom 86,
right 40,
rtop 87,
rbottom 42,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 148691, 10, -4 },
{ 148691, 10, -4 },
{ 10539, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 131371, 10, -4 },
{ 140031, 10, -4 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 131371, 10, -4 },
{ 122711, 10, -4 },
{ 122711, 10, -4 },
{ 122711, 10, -4 },
{ 140031, 10, -4 },
{ 122711, 10, -4 },
{ 140031, 10, -4 },
{ 131371, 10, -4 },
{ 112711, 10, -4 },
{ 117711, 10, -4 },
{ 140031, 10, -4 },
{ 11405, 10, -3 },
{ 10539, 10, -3 },
{ 131371, 10, -4 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 11405, 10, -3 },
{ 8807, 10, -3 },
{ 140031, 10, -4 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 122711, 10, -4 },
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 140031, 10, -4 },
{ 122711, 10, -4 },
{ 131371, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 126001, 10, -4 },
{ 12059, 10, -3 },
{ 116605, 10, -4 },
{ 117341, 10, -4 },
{ 146137, 10, -4 },
{ 142152, 10, -4 },
{ 12059, 10, -3 },
{ 116605, 10, -4 },
{ 142152, 10, -4 },
{ 146137, 10, -4 },
{ 127386, 10, -4 },
{ 135356, 10, -4 },
{ 1454, 10, -2 },
{ 112711, 10, -4 },
{ 106511, 10, -4 },
{ 112711, 10, -4 },
{ 112341, 10, -4 },
{ 114611, 10, -4 },
{ 12308, 10, -3 },
{ 10539, 10, -3 },
{ 11942, 10, -3 },
{ 99284, 10, -4 },
{ 10327, 10, -3 },
{ 100715, 10, -4 },
{ 92745, 10, -4 },
{ 11405, 10, -3 },
{ 8807, 10, -3 },
{ 117341, 10, -4 },
{ 10785, 10, -3 },
{ 11405, 10, -3 },
{ 12025, 10, -3 },
{ 125811, 10, -4 },
{ 12808, 10, -3 },
{ 119611, 10, -4 },
{ 82509, 10, -4 },
{ 7404, 10, -3 },
{ 76309, 10, -4 },
{ 8187, 10, -3 },
{ 8807, 10, -3 },
{ 9427, 10, -3 },
{ 1454, 10, -2 },
{ 117341, 10, -4 },
{ 131371, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 1062, 10, -2 },
{ 962, 10, -2 },
{ 512, 10, -2 },
{ 637, 10, -2 },
{ 687, 10, -2 },
{ 787, 10, -2 },
{ 537, 10, -2 },
{ 762, 10, -2 },
{ 512, 10, -2 },
{ 962, 10, -2 },
{ 362, 10, -2 },
{ 662, 10, -2 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 912, 10, -2 },
{ 812, 10, -2 },
{ 462, 10, -2 },
{ 812, 10, -2 },
{ 7254, 10, -3 },
{ 912, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 1062, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 1112, 10, -2 },
{ 1112, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 1212, 10, -2 },
{ 1212, 10, -2 },
{ 1262, 10, -2 },
{ 637, 10, -2 },
{ 687, 10, -2 },
{ 687, 10, -2 },
{ 637, 10, -2 },
{ 693, 10, -2 },
{ 67026, 10, -4 },
{ 60123, 10, -4 },
{ 543, 10, -2 },
{ 60123, 10, -4 },
{ 67026, 10, -4 },
{ 97026, 10, -4 },
{ 90123, 10, -4 },
{ 75374, 10, -4 },
{ 82277, 10, -4 },
{ 4145, 10, -3 },
{ 4145, 10, -3 },
{ 481, 10, -2 },
{ 874, 10, -2 },
{ 812, 10, -2 },
{ 75, 10, -1 },
{ 7564, 10, -3 },
{ 6717, 10, -3 },
{ 6944, 10, -3 },
{ 374, 10, -2 },
{ 331, 10, -2 },
{ 22277, 10, -4 },
{ 15374, 10, -4 },
{ 4095, 10, -3 },
{ 4095, 10, -3 },
{ 224, 10, -2 },
{ 374, 10, -2 },
{ 1081, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 15831, 10, -4 },
{ 243, 10, -2 },
{ 26569, 10, -4 },
{ 41569, 10, -4 },
{ 393, 10, -2 },
{ 30831, 10, -4 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 212, 10, -2 },
{ 1243, 10, -2 },
{ 1243, 10, -2 },
{ 1324, 10, -2 },
{ 575, 10, -2 },
{ 749, 10, -2 },
{ 668, 10, -2 },
{ 656, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
25,
25,
30,
31,
36,
37
},
aid2 {
8,
23,
30,
31,
36,
37,
38,
38
}
}
}
}
}
},
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 { 807, 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 8
},
{
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 4
},
{
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 10
},
{
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 '00000371F07BB8000400000000000000000000000000000000003C58
80000000000000010000001E02100800000DAAC1902432C883C00200880025D258008200002107
000888818866C808643AC1D3B1D43008609600C8D9871C81400C00000000000000100000000000
000020000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin
-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidine-3-carboxamide;fumaric acid"
},
{
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 "(E)-2-butenedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-(2,6-d
imethylheptan-4-yl)-3-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-
1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-d
imethylheptan-4-yl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-y
l]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazi
no]-N-(1-isobutyl-3-methyl-butyl)nipecotamide;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H43ClN4O2.C4H4O4/c1-18(2)11-21(12-19(3)4)30-26
(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28;5-3(
6)1-2-4(7)8/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34);1-2H,(H,5,6)(H,7,8)/b;2-1+
/t20-,22+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PRYNSJYVPQFOGQ-LDWSLUENSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.3184129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H47ClN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=
C3Cl.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C
3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)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 { 139, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.3184129"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}