PC-Compounds ::= {
{
id {
id cid 58650023
},
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
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,
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,
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,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
37,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
38,
16,
22,
35,
10,
12,
15,
16,
17,
54,
21,
22,
29,
27,
28,
35,
30,
31,
36,
11,
16,
43,
13,
44,
45,
14,
46,
47,
14,
48,
49,
50,
51,
18,
19,
52,
20,
22,
53,
55,
56,
57,
58,
59,
60,
24,
25,
61,
23,
26,
62,
32,
33,
63,
64,
65,
66,
67,
68,
69,
34,
70,
30,
71,
72,
31,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
35,
37,
38,
39,
88,
89,
90,
40,
41,
91,
42,
92,
42,
93,
94
},
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,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 16,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 20,
bottom 22,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 23,
bottom 26,
below 62,
parity clockwise,
type tetrahedral
},
planar {
left 26,
ltop 21,
lbottom 70,
right 34,
rtop 37,
rbottom 35,
parity opposite,
type planar
}
},
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,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 45981, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -55, 10, -1 },
{ 5, 10, 0 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 6, 10, 0 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 6, 10, 0 },
{ 65, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -0, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -55, 10, -1 },
{ -15, 10, -1 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ -7, 10, 0 },
{ -7, 10, 0 },
{ -75, 10, -1 },
{ 531, 10, -2 },
{ 4025, 10, -3 },
{ 4025, 10, -3 },
{ 6975, 10, -3 },
{ 6975, 10, -3 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 681, 10, -2 },
{ 362, 10, -2 },
{ 319, 10, -2 },
{ 75, 10, -1 },
{ 812, 10, -2 },
{ 75, 10, -1 },
{ 65369, 10, -4 },
{ 569, 10, -2 },
{ 54631, 10, -4 },
{ 288, 10, -2 },
{ 81, 10, -2 },
{ 62, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 35369, 10, -4 },
{ 269, 10, -2 },
{ 24631, 10, -4 },
{ 31, 10, -2 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -24174, 10, -4 },
{ -31077, 10, -4 },
{ 25369, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ -45826, 10, -4 },
{ -38923, 10, -4 },
{ -38923, 10, -4 },
{ -45826, 10, -4 },
{ -369, 10, -4 },
{ 81, 10, -2 },
{ 10369, 10, -4 },
{ -1, 10, 0 },
{ -162, 10, -2 },
{ -1, 10, 0 },
{ -20369, 10, -4 },
{ -181, 10, -2 },
{ -9631, 10, -4 },
{ -569, 10, -2 },
{ -731, 10, -2 },
{ -731, 10, -2 },
{ -812, 10, -2 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
17,
21,
36,
36,
38,
39,
40,
41
},
aid2 {
16,
6,
7,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 946, 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 1
},
{
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 10
},
{
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 '00000371F07FB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D2AC1902432C083C000008802255250008200002107
000888818866C8086032C193B1D42008609600C8C9871808000800000000000000100000000000
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 "N-[(1S)-1-[[(E,1S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-
isopropyl-3-methyl-4-oxo-but-2-enyl]-methyl-carbamoyl]-2-methyl-propyl]-1-isop
ropyl-piperidine-2-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 "N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)-1-piperazinyl]-2,
5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan
-2-yl-2-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(E,3S)-6-[4-(2-chl
orophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-meth
yl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)piperazin-1-yl]-2,
5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan
-2-ylpiperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(E,3S)-6-[4-(2-chlorophenyl)piperazin-1-yl]-2,
5-dimethyl-6-oxidanylidene-hex-4-en-3-yl]-methyl-amino]-3-methyl-1-oxidanylide
ne-butan-2-yl]-1-propan-2-yl-piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-1-[[(E,1S)-4-[4-(2-chlorophenyl)piperazino]-1-isop
ropyl-4-keto-3-methyl-but-2-enyl]-methyl-carbamoyl]-2-methyl-propyl]-1-isoprop
yl-pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H52ClN5O3/c1-22(2)29(21-25(7)32(41)38-19-17-37
(18-20-38)27-14-10-9-13-26(27)34)36(8)33(42)30(23(3)4)35-31(40)28-15-11-12-16-
39(28)24(5)6/h9-10,13-14,21-24,28-30H,11-12,15-20H2,1-8H3,(H,35,40)/b25-21+/t2
8?,29-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VKSXVOIVNJOLOJ-OSGJMAJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 59, 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 "601.3758682"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H52ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "602.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(C=C(C)C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N(C)C(=O)C(C(C)C
)NC(=O)C3CCCCN3C(C)C"
},
{
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@@H](/C=C(\C)/C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N(C)C(=O
)[C@H](C(C)C)NC(=O)C3CCCCN3C(C)C"
},
{
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 { 762, 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 "601.3758682"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}