PC-Compounds ::= {
{
id {
id cid 60162472
},
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
},
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
}
},
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,
25,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40
},
aid2 {
26,
22,
23,
41,
80,
42,
81,
41,
42,
12,
13,
18,
16,
19,
61,
17,
22,
24,
23,
25,
62,
14,
16,
43,
17,
20,
21,
15,
44,
45,
19,
23,
46,
47,
48,
49,
50,
22,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
26,
27,
28,
29,
63,
30,
31,
64,
33,
65,
66,
34,
35,
32,
67,
32,
68,
69,
70,
71,
72,
36,
73,
37,
74,
38,
75,
38,
76,
77,
40,
41,
78,
42,
79
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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
},
tetrahedral {
center 25,
above 11,
top 29,
bottom 28,
below 63,
parity counterclockwise,
type tetrahedral
},
planar {
left 39,
ltop 41,
lbottom 78,
right 40,
rtop 79,
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
},
conformers {
{
x {
{ 140031, 10, -4 },
{ 140031, 10, -4 },
{ 9673, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 122711, 10, -4 },
{ 131371, 10, -4 },
{ 122711, 10, -4 },
{ 10539, 10, -3 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 11405, 10, -3 },
{ 11405, 10, -3 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 131371, 10, -4 },
{ 122711, 10, -4 },
{ 10405, 10, -3 },
{ 10905, 10, -3 },
{ 131371, 10, -4 },
{ 10539, 10, -3 },
{ 122711, 10, -4 },
{ 9673, 10, -3 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 122711, 10, -4 },
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 12808, 10, -3 },
{ 11193, 10, -3 },
{ 107945, 10, -4 },
{ 11405, 10, -3 },
{ 137477, 10, -4 },
{ 133491, 10, -4 },
{ 11193, 10, -3 },
{ 107945, 10, -4 },
{ 133491, 10, -4 },
{ 137477, 10, -4 },
{ 118725, 10, -4 },
{ 126696, 10, -4 },
{ 10405, 10, -3 },
{ 9785, 10, -3 },
{ 10405, 10, -3 },
{ 103681, 10, -4 },
{ 10595, 10, -3 },
{ 11442, 10, -3 },
{ 13674, 10, -3 },
{ 110759, 10, -4 },
{ 9673, 10, -3 },
{ 108681, 10, -4 },
{ 92055, 10, -4 },
{ 84084, 10, -4 },
{ 13674, 10, -3 },
{ 108681, 10, -4 },
{ 122711, 10, -4 },
{ 76309, 10, -4 },
{ 7404, 10, -3 },
{ 82509, 10, -4 },
{ 827, 10, -2 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 110759, 10, -4 },
{ 9673, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 1112, 10, -2 },
{ 1012, 10, -2 },
{ 562, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 812, 10, -2 },
{ 562, 10, -2 },
{ 812, 10, -2 },
{ 562, 10, -2 },
{ 1012, 10, -2 },
{ 412, 10, -2 },
{ 712, 10, -2 },
{ 862, 10, -2 },
{ 662, 10, -2 },
{ 562, 10, -2 },
{ 662, 10, -2 },
{ 962, 10, -2 },
{ 862, 10, -2 },
{ 512, 10, -2 },
{ 862, 10, -2 },
{ 7754, 10, -3 },
{ 962, 10, -2 },
{ 512, 10, -2 },
{ 1112, 10, -2 },
{ 362, 10, -2 },
{ 1162, 10, -2 },
{ 1162, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 1262, 10, -2 },
{ 1262, 10, -2 },
{ 1312, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 662, 10, -2 },
{ 743, 10, -2 },
{ 72026, 10, -4 },
{ 65123, 10, -4 },
{ 5, 10, 0 },
{ 65123, 10, -4 },
{ 72026, 10, -4 },
{ 102026, 10, -4 },
{ 95123, 10, -4 },
{ 80374, 10, -4 },
{ 87277, 10, -4 },
{ 4645, 10, -3 },
{ 4645, 10, -3 },
{ 924, 10, -2 },
{ 862, 10, -2 },
{ 8, 10, 0 },
{ 8064, 10, -3 },
{ 7217, 10, -3 },
{ 7444, 10, -3 },
{ 531, 10, -2 },
{ 381, 10, -2 },
{ 424, 10, -2 },
{ 1131, 10, -2 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 1293, 10, -2 },
{ 1293, 10, -2 },
{ 1374, 10, -2 },
{ 41569, 10, -4 },
{ 331, 10, -2 },
{ 30831, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 6, 10, 0 },
{ 774, 10, -2 },
{ 693, 10, -2 },
{ 681, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
24,
24,
25,
26,
27,
29,
29,
30,
31,
34,
35,
36,
37
},
aid2 {
8,
23,
26,
27,
11,
30,
31,
34,
35,
32,
32,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 83, 10, 1 }
},
{
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 '00000371F07BB8000400000000000000000000000000000000003C78
81000000000000014000001E02100800000DAAC1982432C883C00200880225D258008200002107
000888818866C808643AC1D3B1D43008609600C8D9871C81800E00000000000000100000000000
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-[(1R)-1-phenylpropyl]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-[(1R)-
1-phenylpropyl]-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-[(1R)-1-phenylpropyl]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-[(1R)-
1-phenylpropyl]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-[(1R)-1-phenylpropyl]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-[(1R)-1-phenylpropyl]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/C27H35ClN4O2.C4H4O4/c1-4-23(19-10-6-5-7-11-19)30-
26(34)20-14-21(16-29-15-20)32-17-25(33)31(18-27(32,2)3)24-13-9-8-12-22(24)28;5
-3(6)1-2-4(7)8/h5-13,20-21,23,29H,4,14-18H2,1-3H3,(H,30,34);1-2H,(H,5,6)(H,7,8
)/b;2-1+/t20-,21+,23+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RLWKZSHNMHIYQL-GIUXUWTDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.2558127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39ClN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=CC=CC=C1)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@H](C1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(
C)C)C4=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 "598.2558127"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}