PC-Compounds ::= {
{
id {
id cid 60162342
},
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
},
element {
cl,
o,
o,
o,
n,
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,
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,
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,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
25,
20,
21,
28,
10,
11,
16,
14,
17,
54,
15,
20,
22,
21,
23,
55,
28,
34,
35,
12,
14,
36,
15,
18,
19,
13,
37,
38,
17,
21,
39,
40,
41,
42,
43,
20,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
25,
26,
24,
28,
56,
27,
57,
58,
29,
30,
59,
31,
32,
60,
33,
61,
33,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
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 10,
above 5,
top 14,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 21,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 24,
bottom 28,
below 56,
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
},
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 },
{ 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 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 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 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 },
{ 52932, 10, -4 },
{ 55201, 10, -4 },
{ 63671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 57932, 10, -4 },
{ 2866, 10, -3 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 71962, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 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 },
{ -5, 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 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 6, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ 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 },
{ 212, 10, -2 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 944, 10, -3 },
{ 97, 10, -3 },
{ 324, 10, -3 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ -288, 10, -2 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ 419, 10, -2 },
{ -288, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ -24631, 10, -4 },
{ -269, 10, -2 },
{ -35369, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 662, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -50369, 10, -4 },
{ -419, 10, -2 },
{ -39631, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
22,
22,
23,
25,
26,
29,
30
},
aid2 {
5,
21,
25,
26,
8,
29,
30,
33,
33
}
}
}
}
}
},
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 { 774, 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 2
},
{
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
80000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071C01000C00000000000000100000000000
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-[(1S)-1-(dimethylcarbamoyl)-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-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-3-piperidinecarboxa
mide"
},
{
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-[(2S)-1-(dimethylamino)-4-methyl-1-oxopent
an-2-yl]piperidine-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-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxa
mide"
},
{
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-[(2S)-1-(dimethylamino)-4-methyl-1-oxidanylidene-pentan-2-y
l]piperidine-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
no]-N-[(1S)-1-(dimethylcarbamoyl)-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/C26H40ClN5O3/c1-17(2)11-21(25(35)30(5)6)29-24(34)
18-12-19(14-28-13-18)32-15-23(33)31(16-26(32,3)4)22-10-8-7-9-20(22)27/h7-10,17
-19,21,28H,11-16H2,1-6H3,(H,29,34)/t18-,19+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DYUXTUMLAFJFSB-ZVDOUQERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "505.2819678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H40ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.1"
},
{
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(=O)N(C)C)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(=O)N(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=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 { 85, 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 "505.2819678"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}