PC-Compounds ::= {
{
id {
id cid 60162471
},
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
},
element {
cl,
o,
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,
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,
2,
3,
4,
5,
5,
6,
6,
7,
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,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
34,
31,
32,
23,
26,
41,
84,
42,
85,
41,
42,
13,
14,
21,
17,
20,
56,
18,
26,
33,
19,
23,
63,
15,
17,
43,
18,
24,
25,
16,
44,
45,
20,
23,
46,
47,
48,
49,
50,
22,
29,
30,
51,
52,
26,
53,
54,
27,
28,
55,
57,
58,
59,
60,
61,
62,
31,
64,
65,
32,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
34,
35,
36,
37,
78,
38,
79,
38,
80,
81,
40,
41,
82,
42,
83
},
order {
single,
single,
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 17,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 20,
bottom 23,
below 46,
parity clockwise,
type tetrahedral
},
planar {
left 39,
ltop 41,
lbottom 82,
right 40,
rtop 83,
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
},
conformers {
{
x {
{ 149428, 10, -4 },
{ 80146, 10, -4 },
{ 106127, 10, -4 },
{ 149428, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 132107, 10, -4 },
{ 140768, 10, -4 },
{ 132107, 10, -4 },
{ 114787, 10, -4 },
{ 132107, 10, -4 },
{ 123447, 10, -4 },
{ 123447, 10, -4 },
{ 123447, 10, -4 },
{ 140768, 10, -4 },
{ 123447, 10, -4 },
{ 106127, 10, -4 },
{ 132107, 10, -4 },
{ 140768, 10, -4 },
{ 97466, 10, -4 },
{ 114787, 10, -4 },
{ 113447, 10, -4 },
{ 118447, 10, -4 },
{ 140768, 10, -4 },
{ 88806, 10, -4 },
{ 97466, 10, -4 },
{ 111127, 10, -4 },
{ 101127, 10, -4 },
{ 80146, 10, -4 },
{ 88806, 10, -4 },
{ 132107, 10, -4 },
{ 140768, 10, -4 },
{ 123447, 10, -4 },
{ 140768, 10, -4 },
{ 123447, 10, -4 },
{ 132107, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 126738, 10, -4 },
{ 121327, 10, -4 },
{ 117341, 10, -4 },
{ 118078, 10, -4 },
{ 146873, 10, -4 },
{ 142888, 10, -4 },
{ 121327, 10, -4 },
{ 117341, 10, -4 },
{ 128122, 10, -4 },
{ 136093, 10, -4 },
{ 142888, 10, -4 },
{ 146873, 10, -4 },
{ 97466, 10, -4 },
{ 146137, 10, -4 },
{ 113447, 10, -4 },
{ 107247, 10, -4 },
{ 113447, 10, -4 },
{ 113078, 10, -4 },
{ 115347, 10, -4 },
{ 123816, 10, -4 },
{ 120156, 10, -4 },
{ 92791, 10, -4 },
{ 84821, 10, -4 },
{ 99587, 10, -4 },
{ 103572, 10, -4 },
{ 105757, 10, -4 },
{ 114227, 10, -4 },
{ 116496, 10, -4 },
{ 106496, 10, -4 },
{ 98026, 10, -4 },
{ 95757, 10, -4 },
{ 78025, 10, -4 },
{ 7404, 10, -3 },
{ 84821, 10, -4 },
{ 92791, 10, -4 },
{ 118078, 10, -4 },
{ 146137, 10, -4 },
{ 118078, 10, -4 },
{ 132107, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 9975, 10, -3 },
{ 9749, 10, -4 },
{ 4475, 10, -3 },
{ 8975, 10, -3 },
{ 60475, 10, -4 },
{ 65475, 10, -4 },
{ 75475, 10, -4 },
{ 50475, 10, -4 },
{ 6975, 10, -3 },
{ 4475, 10, -3 },
{ 8975, 10, -3 },
{ 2975, 10, -3 },
{ 5975, 10, -3 },
{ 7475, 10, -3 },
{ 5475, 10, -3 },
{ 4475, 10, -3 },
{ 5475, 10, -3 },
{ 8475, 10, -3 },
{ 2475, 10, -3 },
{ 3975, 10, -3 },
{ 7475, 10, -3 },
{ 1975, 10, -3 },
{ 3975, 10, -3 },
{ 7475, 10, -3 },
{ 66089, 10, -4 },
{ 8475, 10, -3 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 16089, 10, -4 },
{ 3341, 10, -3 },
{ 1975, 10, -3 },
{ 4749, 10, -4 },
{ 9975, 10, -3 },
{ 104749, 10, -4 },
{ 104749, 10, -4 },
{ 114749, 10, -4 },
{ 114749, 10, -4 },
{ 119749, 10, -4 },
{ 60475, 10, -4 },
{ 65475, 10, -4 },
{ 65475, 10, -4 },
{ 60475, 10, -4 },
{ 6285, 10, -3 },
{ 60576, 10, -4 },
{ 53673, 10, -4 },
{ 4785, 10, -3 },
{ 53673, 10, -4 },
{ 60576, 10, -4 },
{ 90576, 10, -4 },
{ 83673, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 68923, 10, -4 },
{ 75826, 10, -4 },
{ 2595, 10, -3 },
{ 4165, 10, -3 },
{ 8095, 10, -3 },
{ 7475, 10, -3 },
{ 6855, 10, -3 },
{ 69189, 10, -4 },
{ 6072, 10, -3 },
{ 62989, 10, -4 },
{ 2665, 10, -3 },
{ 29499, 10, -4 },
{ 29499, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 12989, 10, -4 },
{ 1072, 10, -3 },
{ 19189, 10, -4 },
{ 3651, 10, -3 },
{ 38779, 10, -4 },
{ 3031, 10, -3 },
{ 25576, 10, -4 },
{ 18673, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 101649, 10, -4 },
{ 117849, 10, -4 },
{ 117849, 10, -4 },
{ 125949, 10, -4 },
{ 54275, 10, -4 },
{ 71675, 10, -4 },
{ 63575, 10, -4 },
{ 62375, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
16,
33,
33,
34,
35,
36,
37
},
aid2 {
9,
23,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 859, 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 9
},
{
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 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 '00000371F07BB8000400000000000000000000000000000000003C58
91000000000000010000001E02100800000DAAE1902632C883C00600880025D258008200002107
000888818866C808643AC1D3B1D63008649600C8D987BC01000E80000000000000100000000000
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-methyl-1-tetrahydropyran-4-yl-ethyl)piperidine-3-carboxamide;fumar
ic 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-(4-
oxanyl)propan-2-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-(oxan-4-yl)propan-2-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-(ox
an-4-yl)propan-2-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-(oxan-4-yl)propan-2-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-methyl-1-tetrahydropyran-4-yl-ethyl)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/C26H39ClN4O3.C4H4O4/c1-25(2)17-30(22-8-6-5-7-21(2
2)27)23(32)16-31(25)20-13-18(14-28-15-20)24(33)29-26(3,4)19-9-11-34-12-10-19;5
-3(6)1-2-4(7)8/h5-8,18-20,28H,9-17H2,1-4H3,(H,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1
+/t18-,20+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AWVCOJJWHYZGTF-FBQZCPRFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.2820274"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H43ClN4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NC(C)(C)C3CCOCC3)C4=CC=CC=C4
Cl)C.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 "CC1(CN(C(=O)CN1[C@@H]2C[C@@H](CNC2)C(=O)NC(C)(C)C3CCOCC3)C
4=CC=CC=C4Cl)C.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 { 149, 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 "606.2820274"
}
},
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
}
}
}