PC-Compounds ::= {
{
id {
id cid 69758093
},
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
},
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
26,
16,
20,
12,
13,
38,
11,
16,
39,
14,
20,
44,
20,
21,
51,
9,
10,
11,
27,
12,
28,
29,
13,
30,
31,
32,
33,
34,
35,
36,
37,
15,
16,
40,
17,
41,
42,
18,
19,
43,
45,
46,
47,
48,
49,
50,
22,
23,
24,
52,
25,
53,
26,
54,
26,
55
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 16,
bottom 15,
below 40,
parity counterclockwise,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 82891, 10, -4 },
{ 9136, 10, -3 },
{ 89091, 10, -4 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 3732, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -525, 10, -2 },
{ 225, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 313, 10, -2 },
{ 46423, 10, -4 },
{ 53326, 10, -4 },
{ 2775, 10, -3 },
{ 2775, 10, -3 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 5725, 10, -3 },
{ 5725, 10, -3 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ 506, 10, -2 },
{ 194, 10, -2 },
{ 106, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 13, 10, -2 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ 175, 10, -2 },
{ 237, 10, -2 },
{ 175, 10, -2 },
{ -94, 10, -2 },
{ -244, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
21,
21,
22,
23,
24,
25
},
aid2 {
6,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 447, 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 4
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C40
00000000000000010000001E02100000000D2AC1902433C082C000008800255250008200002107
00088881886688886032C193B1942008689602C8C8271800000E00004000000000000000800000
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]-4-methyl-N-(4-pipe
ridylmethyl)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-(4-
piperidinylmethyl)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-(piperidin-4-ylmethyl)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-(piperi
din-4-ylmethyl)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-(piperi
din-4-ylmethyl)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]-4-methyl-N-(4-pipe
ridylmethyl)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/C19H29ClN4O2/c1-13(2)11-17(18(25)22-12-14-7-9-21-
10-8-14)24-19(26)23-16-5-3-15(20)4-6-16/h3-6,13-14,17,21H,7-12H2,1-2H3,(H,22,2
5)(H2,23,24,26)/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AOJZKUXNZIFCRQ-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "380.1979039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H29ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.9"
},
{
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)NCC1CCNCC1)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)NCC1CCNCC1)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 { 823, 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 "380.1979039"
}
},
count {
heavy-atom 26,
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
}
}
}