PC-Compounds ::= {
{
id {
id cid 69758135
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
15,
22,
11,
12,
13,
8,
15,
39,
14,
22,
50,
22,
23,
57,
9,
10,
29,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
16,
17,
38,
15,
18,
40,
41,
42,
43,
44,
45,
46,
19,
47,
48,
20,
21,
49,
51,
52,
53,
54,
55,
56,
24,
25,
26,
58,
27,
59,
28,
60,
28,
61
},
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 15,
bottom 18,
below 40,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 3403, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 63301, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -19, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -412, 10, -2 },
{ 81, 10, -2 },
{ 262, 10, -2 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 10, -4 },
{ -45369, 10, -4 },
{ -431, 10, -2 },
{ -34631, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 412, 10, -2 },
{ 312, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ 312, 10, -2 },
{ 69, 10, -2 },
{ 312, 10, -2 },
{ -12, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
23,
23,
24,
25,
26,
27
},
aid2 {
6,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 499, 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 3
},
{
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 '00000371F07BB0000400000000000000000000000000000000003C40
00000000000000010000001E02100000000D2AC1902433C083C000008800255250008200002107
00088881886688886032C1D3B1942008689602C8C8271800000C00004000000000000000800000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-(1-isopropyl-4-p
iperidyl)-4-methyl-pentanamide"
},
{
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 "(2R)-2-[[(4-chloroanilino)-oxomethyl]amino]-4-methyl-N-(1-
propan-2-yl-4-piperidinyl)pentanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-(1-propan-2-ylpiperidin-4-yl)pentanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-(1-prop
an-2-ylpiperidin-4-yl)pentanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-(1-prop
an-2-ylpiperidin-4-yl)pentanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-(1-isopropyl-4-p
iperidyl)-4-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H33ClN4O2/c1-14(2)13-19(25-21(28)24-17-7-5-16(
22)6-8-17)20(27)23-18-9-11-26(12-10-18)15(3)4/h5-8,14-15,18-19H,9-13H2,1-4H3,(
H,23,27)(H2,24,25,28)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GNUMYERCNDWBSR-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.2292040"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H33ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(C(=O)NC1CCN(CC1)C(C)C)NC(=O)NC2=CC=C(C=C2)Cl"
},
{
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)NC1CCN(CC1)C(C)C)NC(=O)NC2=CC=C(C=C2)Cl"
},
{
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 { 735, 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 "408.2292040"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}