PC-Compounds ::= {
{
id {
id cid 72200737
},
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
},
element {
cl,
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,
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
},
charge {
{
aid 4,
value 1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34
},
aid2 {
24,
18,
19,
8,
9,
12,
35,
11,
15,
46,
47,
14,
18,
20,
19,
21,
56,
10,
11,
36,
14,
16,
17,
13,
37,
38,
39,
40,
18,
41,
42,
15,
19,
43,
44,
45,
48,
49,
50,
51,
52,
53,
54,
55,
24,
25,
22,
23,
57,
26,
58,
59,
27,
60,
61,
28,
29,
62,
30,
31,
63,
32,
33,
64,
34,
65,
34,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 11,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 15,
bottom 19,
below 43,
parity clockwise,
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
},
conformers {
{
x {
{ 56296, 10, -4 },
{ 56296, 10, -4 },
{ 60221, 10, -4 },
{ 38976, 10, -4 },
{ 26106, 10, -4 },
{ 38976, 10, -4 },
{ 49088, 10, -4 },
{ 3724, 10, -3 },
{ 30316, 10, -4 },
{ 44901, 10, -4 },
{ 27842, 10, -4 },
{ 47636, 10, -4 },
{ 43164, 10, -4 },
{ 30316, 10, -4 },
{ 33767, 10, -4 },
{ 20316, 10, -4 },
{ 25316, 10, -4 },
{ 47636, 10, -4 },
{ 50825, 10, -4 },
{ 38976, 10, -4 },
{ 56749, 10, -4 },
{ 55012, 10, -4 },
{ 66145, 10, -4 },
{ 47636, 10, -4 },
{ 30316, 10, -4 },
{ 45615, 10, -4 },
{ 73805, 10, -4 },
{ 47636, 10, -4 },
{ 30316, 10, -4 },
{ 43879, 10, -4 },
{ 37955, 10, -4 },
{ 83202, 10, -4 },
{ 72069, 10, -4 },
{ 38976, 10, -4 },
{ 42076, 10, -4 },
{ 3249, 10, -3 },
{ 50727, 10, -4 },
{ 48001, 10, -4 },
{ 26766, 10, -4 },
{ 21642, 10, -4 },
{ 49757, 10, -4 },
{ 53742, 10, -4 },
{ 42088, 10, -4 },
{ 28195, 10, -4 },
{ 2421, 10, -3 },
{ 22121, 10, -4 },
{ 2, 10, 0 },
{ 29018, 10, -4 },
{ 36867, 10, -4 },
{ 20316, 10, -4 },
{ 14116, 10, -4 },
{ 20316, 10, -4 },
{ 19946, 10, -4 },
{ 22216, 10, -4 },
{ 30685, 10, -4 },
{ 43262, 10, -4 },
{ 57825, 10, -4 },
{ 56089, 10, -4 },
{ 61212, 10, -4 },
{ 70894, 10, -4 },
{ 63045, 10, -4 },
{ 24946, 10, -4 },
{ 50365, 10, -4 },
{ 67979, 10, -4 },
{ 53006, 10, -4 },
{ 24946, 10, -4 },
{ 37773, 10, -4 },
{ 42802, 10, -4 },
{ 49984, 10, -4 },
{ 4194, 10, -3 },
{ 33205, 10, -4 },
{ 33969, 10, -4 },
{ 85323, 10, -4 },
{ 89028, 10, -4 },
{ 81082, 10, -4 },
{ 65963, 10, -4 },
{ 70992, 10, -4 },
{ 78175, 10, -4 },
{ 38976, 10, -4 }
},
y {
{ 40972, 10, -4 },
{ 30972, 10, -4 },
{ -1816, 10, -3 },
{ 10972, 10, -4 },
{ -12144, 10, -4 },
{ 30972, 10, -4 },
{ -31428, 10, -4 },
{ 1124, 10, -4 },
{ 15972, 10, -4 },
{ -5304, 10, -4 },
{ -2296, 10, -4 },
{ 15972, 10, -4 },
{ -15152, 10, -4 },
{ 25972, 10, -4 },
{ -18572, 10, -4 },
{ 15972, 10, -4 },
{ 7312, 10, -4 },
{ 25972, 10, -4 },
{ -2158, 10, -3 },
{ 40972, 10, -4 },
{ -37855, 10, -4 },
{ -47704, 10, -4 },
{ -34436, 10, -4 },
{ 45972, 10, -4 },
{ 45972, 10, -4 },
{ -51124, 10, -4 },
{ -40864, 10, -4 },
{ 55972, 10, -4 },
{ 55972, 10, -4 },
{ -60972, 10, -4 },
{ -44696, 10, -4 },
{ -37443, 10, -4 },
{ -50712, 10, -4 },
{ 60972, 10, -4 },
{ 5603, 10, -4 },
{ 5109, 10, -4 },
{ -7424, 10, -4 },
{ 66, 10, -4 },
{ 381, 10, -3 },
{ -2296, 10, -4 },
{ 10146, 10, -4 },
{ 17049, 10, -4 },
{ -21258, 10, -4 },
{ 31798, 10, -4 },
{ 24896, 10, -4 },
{ -16894, 10, -4 },
{ -11067, 10, -4 },
{ -22558, 10, -4 },
{ -23941, 10, -4 },
{ 22172, 10, -4 },
{ 15972, 10, -4 },
{ 9772, 10, -4 },
{ 10412, 10, -4 },
{ 1942, 10, -4 },
{ 4212, 10, -4 },
{ -33548, 10, -4 },
{ -3175, 10, -3 },
{ -53809, 10, -4 },
{ -47704, 10, -4 },
{ -3045, 10, -3 },
{ -29066, 10, -4 },
{ 42872, 10, -4 },
{ -55109, 10, -4 },
{ -42984, 10, -4 },
{ 59072, 10, -4 },
{ 59072, 10, -4 },
{ -59895, 10, -4 },
{ -67078, 10, -4 },
{ -62049, 10, -4 },
{ -39947, 10, -4 },
{ -40711, 10, -4 },
{ -49446, 10, -4 },
{ -43269, 10, -4 },
{ -35323, 10, -4 },
{ -31617, 10, -4 },
{ -49635, 10, -4 },
{ -56817, 10, -4 },
{ -51788, 10, -4 },
{ 67172, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
13,
20,
20,
24,
25,
28,
29
},
aid2 {
4,
19,
24,
25,
28,
29,
34,
34
}
}
}
}
}
},
charge 2,
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 { 688, 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 2
},
{
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 3
},
{
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 8
},
{
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 '00000371F07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071C81400C00000000000000100000000000
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-ium-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidin-1-ium-3-carboxamide"
},
{
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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperaz
in-1-iumyl]-N-(2,6-dimethylheptan-4-yl)-3-piperidin-1-iumcarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
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
-oxopiperazin-1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-
1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene
-piperazin-1-ium-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidin-1-ium-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
n-1-ium-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidin-1-ium-3-carboxamide"
},
{
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/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/h7-10,18-22
,29H,11-17H2,1-6H3,(H,30,34)/p+2/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 "VVEBLTKFUFYNOR-RBBKRZOGSA-P"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.3231044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H45ClN4O2+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.1"
},
{
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(C[NH2+]C1)[NH+]2CC(=O)N(CC2(C)C)
C3=CC=CC=C3Cl"
},
{
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](C[NH2+]C1)[NH+]2CC(=O)N(
CC2(C)C)C3=CC=CC=C3Cl"
},
{
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 { 705, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.3231044"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}