PC-Compounds ::= {
{
id {
id cid 52809524
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
22,
12,
13,
9,
11,
13,
12,
14,
36,
16,
20,
47,
8,
9,
12,
27,
10,
28,
29,
30,
31,
11,
32,
33,
34,
35,
16,
15,
37,
38,
17,
39,
40,
41,
42,
18,
43,
44,
19,
45,
46,
21,
48,
49,
22,
23,
50,
51,
52,
24,
25,
53,
26,
54,
26,
55,
56
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 27,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 66592, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -6, 10, 0 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -4, 10, 0 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ -45, 10, -1 },
{ 6, 10, 0 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ -55, 10, -1 },
{ 62, 10, -2 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -8923, 10, -4 },
{ -15826, 10, -4 },
{ -1077, 10, -4 },
{ 5826, 10, -4 },
{ -15826, 10, -4 },
{ -8923, 10, -4 },
{ 181, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 43923, 10, -4 },
{ 50826, 10, -4 },
{ -431, 10, -2 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ -338, 10, -2 },
{ -662, 10, -2 },
{ -419, 10, -2 },
{ -581, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
20,
20,
22,
23,
24,
25
},
aid2 {
12,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 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 9
},
{
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 '00000371E07B30000400000000000000000000000000000000003C40
00000000000000010000001E02100000000D0AC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000
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)-1-[2-(2-chloroanilino)acetyl]-N-hexyl-piperidine-3-ca
rboxamide"
},
{
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)-1-[2-(2-chloroanilino)-1-oxoethyl]-N-hexyl-3-piperidi
necarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-1-[2-(2-chloroanilino)acetyl]-N-hexylpi
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)-1-[2-(2-chloroanilino)acetyl]-N-hexylpiperidine-3-car
boxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-1-[2-[(2-chlorophenyl)amino]ethanoyl]-N-hexyl-piperid
ine-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)-1-[2-(2-chloroanilino)acetyl]-N-hexyl-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/C20H30ClN3O2/c1-2-3-4-7-12-22-20(26)16-9-8-13-24(
15-16)19(25)14-23-18-11-6-5-10-17(18)21/h5-6,10-11,16,23H,2-4,7-9,12-15H2,1H3,
(H,22,26)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YDZALEJJYNAMEX-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "379.2026549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCNC(=O)C1CCCN(C1)C(=O)CNC2=CC=CC=C2Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCNC(=O)[C@H]1CCCN(C1)C(=O)CNC2=CC=CC=C2Cl"
},
{
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 { 614, 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 "379.2026549"
}
},
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
}
}
}