PC-Compounds ::= {
{
id {
id cid 60162339
},
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
},
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
}
},
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,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
34,
24,
30,
41,
86,
42,
87,
41,
42,
15,
21,
27,
12,
24,
57,
22,
23,
67,
26,
30,
33,
13,
14,
16,
18,
43,
44,
19,
45,
46,
20,
22,
47,
25,
48,
49,
20,
23,
24,
50,
19,
51,
52,
53,
54,
55,
56,
26,
28,
29,
58,
59,
60,
61,
31,
32,
62,
63,
64,
30,
65,
66,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
34,
35,
36,
37,
80,
38,
81,
38,
82,
83,
40,
41,
84,
42,
85
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 22,
bottom 20,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 20,
top 23,
bottom 24,
below 50,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 41,
lbottom 84,
right 40,
rtop 85,
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
},
conformers {
{
x {
{ 139233, 10, -4 },
{ 95931, 10, -4 },
{ 139233, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 121912, 10, -4 },
{ 104592, 10, -4 },
{ 130572, 10, -4 },
{ 121912, 10, -4 },
{ 95931, 10, -4 },
{ 90931, 10, -4 },
{ 8924, 10, -3 },
{ 121912, 10, -4 },
{ 103363, 10, -4 },
{ 113252, 10, -4 },
{ 8115, 10, -3 },
{ 80104, 10, -4 },
{ 113252, 10, -4 },
{ 113252, 10, -4 },
{ 130572, 10, -4 },
{ 121912, 10, -4 },
{ 104592, 10, -4 },
{ 101284, 10, -4 },
{ 113252, 10, -4 },
{ 130572, 10, -4 },
{ 103252, 10, -4 },
{ 108252, 10, -4 },
{ 130572, 10, -4 },
{ 108715, 10, -4 },
{ 91773, 10, -4 },
{ 121912, 10, -4 },
{ 130572, 10, -4 },
{ 113252, 10, -4 },
{ 130572, 10, -4 },
{ 113252, 10, -4 },
{ 121912, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 96595, 10, -4 },
{ 89015, 10, -4 },
{ 8614, 10, -3 },
{ 94256, 10, -4 },
{ 127281, 10, -4 },
{ 109111, 10, -4 },
{ 106648, 10, -4 },
{ 107882, 10, -4 },
{ 80502, 10, -4 },
{ 7495, 10, -3 },
{ 7404, 10, -3 },
{ 78189, 10, -4 },
{ 111131, 10, -4 },
{ 107146, 10, -4 },
{ 109961, 10, -4 },
{ 136678, 10, -4 },
{ 132693, 10, -4 },
{ 117927, 10, -4 },
{ 125897, 10, -4 },
{ 10718, 10, -3 },
{ 111131, 10, -4 },
{ 107146, 10, -4 },
{ 132693, 10, -4 },
{ 136678, 10, -4 },
{ 135942, 10, -4 },
{ 103252, 10, -4 },
{ 97052, 10, -4 },
{ 103252, 10, -4 },
{ 102882, 10, -4 },
{ 105152, 10, -4 },
{ 113621, 10, -4 },
{ 104566, 10, -4 },
{ 113323, 10, -4 },
{ 112864, 10, -4 },
{ 89857, 10, -4 },
{ 85876, 10, -4 },
{ 93689, 10, -4 },
{ 107882, 10, -4 },
{ 135942, 10, -4 },
{ 107882, 10, -4 },
{ 121912, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 102772, 10, -4 },
{ 47772, 10, -4 },
{ 92772, 10, -4 },
{ 61986, 10, -4 },
{ 66986, 10, -4 },
{ 76986, 10, -4 },
{ 51986, 10, -4 },
{ 72772, 10, -4 },
{ 32772, 10, -4 },
{ 47772, 10, -4 },
{ 92772, 10, -4 },
{ 27772, 10, -4 },
{ 36432, 10, -4 },
{ 2034, 10, -3 },
{ 62772, 10, -4 },
{ 2108, 10, -3 },
{ 47772, 10, -4 },
{ 34353, 10, -4 },
{ 24408, 10, -4 },
{ 57772, 10, -4 },
{ 77772, 10, -4 },
{ 57772, 10, -4 },
{ 42772, 10, -4 },
{ 42772, 10, -4 },
{ 11299, 10, -4 },
{ 87772, 10, -4 },
{ 77772, 10, -4 },
{ 77772, 10, -4 },
{ 69111, 10, -4 },
{ 87772, 10, -4 },
{ 4608, 10, -4 },
{ 8209, 10, -4 },
{ 102772, 10, -4 },
{ 107772, 10, -4 },
{ 107772, 10, -4 },
{ 117772, 10, -4 },
{ 117772, 10, -4 },
{ 122772, 10, -4 },
{ 61986, 10, -4 },
{ 66986, 10, -4 },
{ 66986, 10, -4 },
{ 61986, 10, -4 },
{ 38954, 10, -4 },
{ 42328, 10, -4 },
{ 14971, 10, -4 },
{ 16696, 10, -4 },
{ 65872, 10, -4 },
{ 18758, 10, -4 },
{ 26338, 10, -4 },
{ 50872, 10, -4 },
{ 40519, 10, -4 },
{ 34353, 10, -4 },
{ 25697, 10, -4 },
{ 18511, 10, -4 },
{ 63598, 10, -4 },
{ 56695, 10, -4 },
{ 29672, 10, -4 },
{ 56695, 10, -4 },
{ 63598, 10, -4 },
{ 38022, 10, -4 },
{ 38022, 10, -4 },
{ 13215, 10, -4 },
{ 93598, 10, -4 },
{ 86695, 10, -4 },
{ 71946, 10, -4 },
{ 78848, 10, -4 },
{ 44672, 10, -4 },
{ 83972, 10, -4 },
{ 77772, 10, -4 },
{ 71572, 10, -4 },
{ 72211, 10, -4 },
{ 63742, 10, -4 },
{ 66011, 10, -4 },
{ 0, 10, 0 },
{ 459, 10, -4 },
{ 9215, 10, -4 },
{ 14105, 10, -4 },
{ 6293, 10, -4 },
{ 2312, 10, -4 },
{ 104672, 10, -4 },
{ 120872, 10, -4 },
{ 120872, 10, -4 },
{ 128972, 10, -4 },
{ 55786, 10, -4 },
{ 73186, 10, -4 },
{ 65086, 10, -4 },
{ 63886, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
33,
33,
34,
35,
36,
37
},
aid2 {
8,
24,
34,
35,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 855, 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 8
},
{
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 4
},
{
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 8
},
{
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 '00000371F07BB8000400000000000000000000000001800000003C58
80000000000000010000001E02100800000DAAC1902432C883C00200880025D258008200002107
000888818866C808643AC1D3B1D43008609600C8D9871C81C00E00000000000000100000000000
000020000000000000'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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin
-1-yl]-N-(1-isobutylcyclopentyl)piperidine-3-carboxamide;fumaric acid"
},
{
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 "(E)-2-butenedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[1-(2-
methylpropyl)cyclopentyl]-3-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 "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-
1-yl]-N-[1-(2-methylpropyl)cyclopentyl]piperidine-3-carboxamide"
},
{
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 "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[1-(2-
methylpropyl)cyclopentyl]piperidine-3-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 "(E)-but-2-enedioic
acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-y
l]-N-[1-(2-methylpropyl)cyclopentyl]piperidine-3-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 "(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazi
no]-N-(1-isobutylcyclopentyl)nipecotamide;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H41ClN4O2.C4H4O4/c1-19(2)14-27(11-7-8-12-27)30
-25(34)20-13-21(16-29-15-20)32-17-24(33)31(18-26(32,3)4)23-10-6-5-9-22(23)28;5
-3(6)1-2-4(7)8/h5-6,9-10,19-21,29H,7-8,11-18H2,1-4H3,(H,30,34);1-2H,(H,5,6)(H,
7,8)/b;2-1+/t20-,21+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NCNAUJSELKXXSY-CDMZRFRJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.3027629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H45ClN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1(CCCC1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=
C4Cl.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1(CCCC1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C
4=CC=CC=C4Cl.C(=C/C(=O)O)\C(=O)O"
},
{
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 { 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 "604.3027629"
}
},
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
}
}
}