PC-Compounds ::= {
{
id {
id cid 44396866
},
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
},
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,
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
},
charge {
{
aid 1,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
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,
20,
21,
21,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
29,
29,
30,
30,
31,
33,
33,
34,
34,
34,
35,
35,
36,
38,
38,
38,
39,
39,
40,
41,
41,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
22,
39,
35,
37,
22,
27,
79,
32,
37,
12,
15,
16,
17,
18,
22,
23,
25,
32,
28,
36,
13,
14,
45,
17,
46,
47,
18,
48,
49,
19,
50,
51,
20,
52,
53,
54,
55,
56,
57,
21,
58,
59,
21,
60,
61,
62,
63,
28,
31,
25,
28,
30,
64,
65,
27,
29,
31,
34,
37,
32,
35,
33,
38,
66,
36,
40,
43,
67,
68,
69,
70,
41,
44,
71,
72,
40,
42,
73,
42,
74,
75,
76,
77,
78,
80,
81,
82
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 5,
top 34,
bottom 26,
below 37,
parity counterclockwise,
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
},
conformers {
{
x {
{ 93614, 10, -4 },
{ 29786, 10, -4 },
{ 51329, 10, -4 },
{ 45576, 10, -4 },
{ 70268, 10, -4 },
{ 25188, 10, -4 },
{ 69029, 10, -4 },
{ 19184, 10, -4 },
{ 31515, 10, -4 },
{ 33849, 10, -4 },
{ 46624, 10, -4 },
{ 23294, 10, -4 },
{ 17455, 10, -4 },
{ 33245, 10, -4 },
{ 9234, 10, -4 },
{ 25024, 10, -4 },
{ 21565, 10, -4 },
{ 37355, 10, -4 },
{ 5124, 10, -4 },
{ 20913, 10, -4 },
{ 10963, 10, -4 },
{ 35626, 10, -4 },
{ 42509, 10, -4 },
{ 3053, 10, -3 },
{ 26478, 10, -4 },
{ 51169, 10, -4 },
{ 60269, 10, -4 },
{ 40417, 10, -4 },
{ 42509, 10, -4 },
{ 26165, 10, -4 },
{ 51169, 10, -4 },
{ 33849, 10, -4 },
{ 32179, 10, -4 },
{ 65169, 10, -4 },
{ 42348, 10, -4 },
{ 42478, 10, -4 },
{ 6035, 10, -3 },
{ 16207, 10, -4 },
{ 33897, 10, -4 },
{ 27632, 10, -4 },
{ 48944, 10, -4 },
{ 44624, 10, -4 },
{ 60069, 10, -4 },
{ 12027, 10, -4 },
{ 26915, 10, -4 },
{ 12331, 10, -4 },
{ 13127, 10, -4 },
{ 32783, 10, -4 },
{ 39253, 10, -4 },
{ 9696, 10, -4 },
{ 3225, 10, -4 },
{ 30147, 10, -4 },
{ 29352, 10, -4 },
{ 22027, 10, -4 },
{ 15557, 10, -4 },
{ 42479, 10, -4 },
{ 41683, 10, -4 },
{ 0, 10, 0 },
{ 796, 10, -4 },
{ 20452, 10, -4 },
{ 26922, 10, -4 },
{ 5378, 10, -4 },
{ 12644, 10, -4 },
{ 22824, 10, -4 },
{ 21114, 10, -4 },
{ 56539, 10, -4 },
{ 69872, 10, -4 },
{ 69964, 10, -4 },
{ 40168, 10, -4 },
{ 36257, 10, -4 },
{ 16716, 10, -4 },
{ 1021, 10, -3 },
{ 21458, 10, -4 },
{ 55102, 10, -4 },
{ 48284, 10, -4 },
{ 54736, 10, -4 },
{ 56907, 10, -4 },
{ 65402, 10, -4 },
{ 73306, 10, -4 },
{ 6394, 10, -4 },
{ 9435, 10, -4 },
{ 17659, 10, -4 }
},
y {
{ 78084, 10, -4 },
{ 68783, 10, -4 },
{ 160719, 10, -4 },
{ 61663, 10, -4 },
{ 144979, 10, -4 },
{ 145026, 10, -4 },
{ 160477, 10, -4 },
{ 242, 10, -2 },
{ 51549, 10, -4 },
{ 130026, 10, -4 },
{ 107021, 10, -4 },
{ 33316, 10, -4 },
{ 41434, 10, -4 },
{ 34315, 10, -4 },
{ 23202, 10, -4 },
{ 16082, 10, -4 },
{ 5055, 10, -3 },
{ 43431, 10, -4 },
{ 14086, 10, -4 },
{ 6966, 10, -4 },
{ 5968, 10, -4 },
{ 60665, 10, -4 },
{ 125026, 10, -4 },
{ 114278, 10, -4 },
{ 123356, 10, -4 },
{ 140026, 10, -4 },
{ 145095, 10, -4 },
{ 115308, 10, -4 },
{ 145026, 10, -4 },
{ 104888, 10, -4 },
{ 130026, 10, -4 },
{ 140026, 10, -4 },
{ 96459, 10, -4 },
{ 136377, 10, -4 },
{ 155441, 10, -4 },
{ 97532, 10, -4 },
{ 155511, 10, -4 },
{ 103966, 10, -4 },
{ 77899, 10, -4 },
{ 86679, 10, -4 },
{ 889, 10, -2 },
{ 79017, 10, -4 },
{ 127775, 10, -4 },
{ 94882, 10, -4 },
{ 28283, 10, -4 },
{ 44925, 10, -4 },
{ 36995, 10, -4 },
{ 28132, 10, -4 },
{ 32786, 10, -4 },
{ 29385, 10, -4 },
{ 2473, 10, -3 },
{ 12591, 10, -4 },
{ 20522, 10, -4 },
{ 56733, 10, -4 },
{ 52079, 10, -4 },
{ 3994, 10, -3 },
{ 4787, 10, -3 },
{ 17577, 10, -4 },
{ 9646, 10, -4 },
{ 783, 10, -4 },
{ 5438, 10, -4 },
{ 3276, 10, -4 },
{ 0, 10, 0 },
{ 128364, 10, -4 },
{ 120248, 10, -4 },
{ 126926, 10, -4 },
{ 132337, 10, -4 },
{ 140307, 10, -4 },
{ 161245, 10, -4 },
{ 154286, 10, -4 },
{ 110145, 10, -4 },
{ 105541, 10, -4 },
{ 86107, 10, -4 },
{ 89614, 10, -4 },
{ 74012, 10, -4 },
{ 130937, 10, -4 },
{ 122442, 10, -4 },
{ 124614, 10, -4 },
{ 139574, 10, -4 },
{ 97474, 10, -4 },
{ 8925, 10, -3 },
{ 9229, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
23,
24,
24,
26,
26,
27,
29,
30,
33,
33,
36,
39,
39,
41
},
aid2 {
23,
32,
28,
36,
31,
28,
30,
29,
31,
5,
32,
33,
36,
40,
41,
40,
42,
42
}
}
}
}
}
},
charge -1,
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 { 12, 10, 2 }
},
{
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 9
},
{
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 1
},
{
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 5
},
{
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 '00000371F07FB8000400000000000000000000000001600000003C58
B1020000000058B1F000001E00000800000C6CE19E0632CEF3081600A80325F25C028288202122
200898217E6CD80D66F6C4F19B9E722866E611CBF907B0C0F00E80400100000200000080020000
040000000000000000'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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hep
taen-7-yl] 4-(1-piperidyl)piperidine-1-carboxylate;chloride"
},
{
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 "4-(1-piperidinyl)-1-piperidinecarboxylic acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.
0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
ester;chloride"
},
{
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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-
3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20
]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
4-piperidin-1-ylpiperidine-1-carboxylate;chloride"
},
{
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 "[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hep
taen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;chloride"
},
{
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 "[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-
17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7
,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;chloride"
},
{
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 "4-piperidinopiperidine-1-carboxylic acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8
.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
ester;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10
-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(3
7)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/p-
1/t33-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GURKHSYORGJETM-WAQYZQTGSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "621.2479876"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H38ClN4O6-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
C(=O)N6CCC(CC6)N7CCCCC7.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=
C5)OC(=O)N6CCC(CC6)N7CCCCC7.[Cl-]"
},
{
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 { 113, 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 "621.2479876"
}
},
count {
heavy-atom 44,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}