PC-Compounds ::= {
{
id {
id cid 69318780
},
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,
o,
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
27,
13,
19,
22,
11,
12,
16,
13,
14,
40,
19,
23,
54,
9,
10,
13,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
15,
19,
39,
17,
41,
42,
43,
44,
45,
18,
46,
47,
20,
48,
49,
21,
50,
51,
22,
52,
53,
24,
25,
26,
55,
56,
57,
27,
58,
28,
59,
29,
29,
60,
61
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 15,
bottom 19,
below 39,
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 {
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 66592, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 40611, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ -475, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 475, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 206, 10, -2 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 37, 10, -2 },
{ -6, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 27131, 10, -4 },
{ 356, 10, -2 },
{ 37869, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -144, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
23,
23,
25,
26,
27,
28
},
aid2 {
6,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 549, 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 4
},
{
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 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 '00000371F07B30000400000000000000000000000000000000003C40
00000000000000010000001E02100000000D2EC1902432C083C000008800A55250008200002107
00088881886688086032C193B1942008609600C8C8071C88808A00000000020000000000000004
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 "N-[(1S)-1-[(3-chlorophenyl)carbamoyl]-7-oxo-octyl]-1-methy
l-piperidine-4-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-(3-chloroanilino)-1,8-dioxononan-2-yl]-1-methyl-
4-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-(3-chloroanilino)-1,8-dioxononan-2
-yl]-1-methylpiperidine-4-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-(3-chloroanilino)-1,8-dioxononan-2-yl]-1-methylp
iperidine-4-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-[(3-chlorophenyl)amino]-1,8-bis(oxidanylidene)no
nan-2-yl]-1-methyl-piperidine-4-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-[(3-chlorophenyl)carbamoyl]-7-keto-octyl]-1-meth
yl-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H32ClN3O3/c1-16(27)7-4-3-5-10-20(22(29)24-19-9
-6-8-18(23)15-19)25-21(28)17-11-13-26(2)14-12-17/h6,8-9,15,17,20H,3-5,7,10-14H
2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NSWDLDREPLWNRY-FQEVSTJZSA-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 "421.2132196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)CCCCCC(C(=O)NC1=CC(=CC=C1)Cl)NC(=O)C2CCN(CC2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)CCCCC[C@@H](C(=O)NC1=CC(=CC=C1)Cl)NC(=O)C2CCN(CC2)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 { 785, 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 "421.2132196"
}
},
count {
heavy-atom 29,
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
}
}
}