PC-Compounds ::= {
{
id {
id cid 72200735
},
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
},
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,
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,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
22,
19,
20,
8,
10,
13,
32,
12,
16,
45,
46,
14,
19,
21,
20,
24,
55,
14,
17,
18,
10,
11,
12,
33,
34,
35,
15,
36,
37,
38,
39,
19,
40,
41,
42,
43,
16,
20,
44,
47,
48,
49,
50,
51,
52,
53,
54,
22,
23,
26,
27,
56,
25,
57,
58,
28,
59,
60,
29,
61,
29,
62,
30,
31,
63,
64,
65,
66,
67,
68,
69,
70
},
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 16,
bottom 20,
below 44,
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
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 6866, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 6866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3366, 10, -3 },
{ 4866, 10, -3 },
{ 3366, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 5366, 10, -3 },
{ 4866, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 6366, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 7866, 10, -3 },
{ 8366, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 9366, 10, -3 },
{ 3866, 10, -3 },
{ 9866, 10, -3 },
{ 9866, 10, -3 },
{ 4176, 10, -3 },
{ 3246, 10, -3 },
{ 28911, 10, -4 },
{ 28911, 10, -4 },
{ 54486, 10, -4 },
{ 47584, 10, -4 },
{ 28911, 10, -4 },
{ 28911, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 5676, 10, -3 },
{ 3866, 10, -3 },
{ 33291, 10, -4 },
{ 47584, 10, -4 },
{ 54486, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ 6556, 10, -3 },
{ 24631, 10, -4 },
{ 84486, 10, -4 },
{ 77584, 10, -4 },
{ 77834, 10, -4 },
{ 84737, 10, -4 },
{ 5269, 10, -3 },
{ 24631, 10, -4 },
{ 9986, 10, -3 },
{ 3866, 10, -3 },
{ 93291, 10, -4 },
{ 10176, 10, -3 },
{ 10403, 10, -3 },
{ 10403, 10, -3 },
{ 10176, 10, -3 },
{ 93291, 10, -4 }
},
y {
{ 30981, 10, -4 },
{ 20981, 10, -4 },
{ -1634, 10, -3 },
{ 981, 10, -4 },
{ -3366, 10, -3 },
{ 20981, 10, -4 },
{ -3366, 10, -3 },
{ 5981, 10, -4 },
{ -1634, 10, -3 },
{ -7679, 10, -4 },
{ -1634, 10, -3 },
{ -25, 10, -1 },
{ 5981, 10, -4 },
{ 15981, 10, -4 },
{ -25, 10, -1 },
{ -3366, 10, -3 },
{ 5981, 10, -4 },
{ -2679, 10, -4 },
{ 15981, 10, -4 },
{ -25, 10, -1 },
{ 30981, 10, -4 },
{ 35981, 10, -4 },
{ 35981, 10, -4 },
{ -3366, 10, -3 },
{ -4232, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ -4232, 10, -3 },
{ 50981, 10, -4 },
{ -50981, 10, -4 },
{ -3366, 10, -3 },
{ -4389, 10, -4 },
{ -1634, 10, -3 },
{ -3694, 10, -4 },
{ -11665, 10, -4 },
{ -14219, 10, -4 },
{ -10234, 10, -4 },
{ -21015, 10, -4 },
{ -28985, 10, -4 },
{ 155, 10, -4 },
{ 7057, 10, -4 },
{ 21807, 10, -4 },
{ 14904, 10, -4 },
{ -19631, 10, -4 },
{ -3986, 10, -3 },
{ -3676, 10, -3 },
{ -39766, 10, -4 },
{ -35781, 10, -4 },
{ 12181, 10, -4 },
{ 5981, 10, -4 },
{ -219, 10, -4 },
{ 421, 10, -4 },
{ -8049, 10, -4 },
{ -5779, 10, -4 },
{ -3903, 10, -3 },
{ 32881, 10, -4 },
{ -3154, 10, -3 },
{ -27554, 10, -4 },
{ -44441, 10, -4 },
{ -48426, 10, -4 },
{ 49081, 10, -4 },
{ 49081, 10, -4 },
{ -4232, 10, -3 },
{ 57181, 10, -4 },
{ -54081, 10, -4 },
{ -5635, 10, -3 },
{ -47881, 10, -4 },
{ -3676, 10, -3 },
{ -28291, 10, -4 },
{ -3056, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
15,
21,
21,
22,
23,
26,
27
},
aid2 {
10,
20,
22,
23,
26,
27,
29,
29
}
}
}
}
}
},
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 { 627, 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 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 '00000371F07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D8AC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000
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-piperazi
n-1-ium-1-yl]methyl]-N-isopentyl-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-pipera
zin-1-iumyl]methyl]-N-(3-methylbutyl)-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]methyl]-N-(3-methylbutyl)piperidin-1-ium-3-ca
rboxamide"
},
{
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]methyl]-N-(3-methylbutyl)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-oxidanyliden
e-piperazin-1-ium-1-yl]methyl]-N-(3-methylbutyl)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-piperaz
in-1-ium-1-yl]methyl]-N-isoamyl-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/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26
-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H
2,1-4H3,(H,27,31)/p+2/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XGYKQWJDBJCEAW-MOPGFXCFSA-P"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "450.2761542"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H39ClN4O2+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCNC(=O)C1CC(C[NH2+]C1)C[NH+]2CC(=O)N(CC2(C)C)C3=CC=C
C=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)CCNC(=O)[C@H]1C[C@H](C[NH2+]C1)C[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 "450.2761542"
}
},
count {
heavy-atom 31,
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
}
}
}