PC-Compounds ::= {
{
id {
id cid 71452222
},
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
},
element {
cl,
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
27,
19,
20,
22,
75,
9,
10,
15,
13,
16,
48,
14,
19,
23,
20,
21,
56,
11,
13,
36,
14,
17,
18,
12,
37,
38,
16,
20,
39,
40,
41,
42,
43,
19,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
22,
24,
55,
25,
57,
27,
28,
26,
58,
59,
29,
30,
60,
31,
32,
61,
33,
34,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
35,
76,
35,
77,
78
},
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,
single,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 13,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 22,
bottom 24,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 21,
bottom 25,
below 57,
parity any,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 53301, 10, -4 },
{ 58301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 66592, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 57932, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 85991, 10, -4 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 },
{ 52932, 10, -4 },
{ 55201, 10, -4 },
{ 63671, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 57932, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ 634, 10, -3 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 31, 10, -2 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -119, 10, -2 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -181, 10, -2 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 944, 10, -3 },
{ 97, 10, -3 },
{ 324, 10, -3 },
{ -288, 10, -2 },
{ -331, 10, -2 },
{ -512, 10, -2 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ -438, 10, -2 },
{ -288, 10, -2 },
{ 419, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -50369, 10, -4 },
{ -419, 10, -2 },
{ -39631, 10, -4 },
{ -24631, 10, -4 },
{ -269, 10, -2 },
{ -35369, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -562, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
21,
22,
23,
23,
27,
28,
33,
34
},
aid2 {
5,
20,
8,
4,
27,
28,
33,
34,
35,
35
}
}
}
}
}
},
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 { 731, 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 5
},
{
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
80000000000000010000001E02100800000DBEE1902632C083C002008800255250008200002107
000888818866880A703AC1D3B1D46008649600D8C8079C81400C00000000000000100000000000
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-[(1R)-2-hydroxy-1-isobutyl-3-methyl-butyl]piperidine-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
inyl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5
-oxopiperazin-1-yl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-yl]pi
peridine-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-yl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-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 "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene
-piperazin-1-yl]-N-[(4R)-2,6-dimethyl-3-oxidanyl-heptan-4-yl]piperidine-3-carb
oxamide"
},
{
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-[(1R)-2-hydroxy-1-isobutyl-3-methyl-butyl]nipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H43ClN4O3/c1-17(2)11-22(25(34)18(3)4)30-26(35)
19-12-20(14-29-13-19)32-15-24(33)31(16-27(32,5)6)23-10-8-7-9-21(23)28/h7-10,17
-20,22,25,29,34H,11-16H2,1-6H3,(H,30,35)/t19-,20+,22+,25?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KYNWHGSYDIIYLJ-OQRBISNSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "506.3023689"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H43ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.1"
},
{
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(C(C(C)C)O)NC(=O)C1CC(CNC1)N2CC(=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)C[C@H](C(C(C)C)O)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC
2(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 { 849, 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 "506.3023689"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}