PC-Compounds ::= {
{
id {
id cid 70679349
},
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
},
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,
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
}
},
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,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
23,
19,
20,
9,
10,
15,
13,
16,
46,
14,
19,
21,
20,
22,
53,
10,
11,
13,
32,
14,
17,
18,
33,
34,
12,
35,
36,
16,
20,
37,
38,
39,
40,
41,
19,
42,
43,
44,
45,
47,
48,
49,
50,
51,
52,
23,
24,
25,
54,
55,
27,
28,
56,
26,
57,
58,
30,
31,
59,
29,
60,
29,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 10,
top 13,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 20,
below 37,
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,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 111603, 10, -4 },
{ 116603, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 66592, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 80622, 10, -4 },
{ 116972, 10, -4 },
{ 114703, 10, -4 },
{ 106233, 10, -4 },
{ 116603, 10, -4 },
{ 122803, 10, -4 },
{ 116603, 10, -4 },
{ 54641, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 111972, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 2866, 10, -3 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ -231, 10, -2 },
{ -131, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 369, 10, -2 },
{ -131, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 319, 10, -2 },
{ -81, 10, -2 },
{ 19, 10, -2 },
{ 319, 10, -2 },
{ 1056, 10, -3 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ 169, 10, -2 },
{ -231, 10, -2 },
{ 169, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -431, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ 25, 10, -1 },
{ 15823, 10, -4 },
{ 22726, 10, -4 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 25, 10, -1 },
{ 30823, 10, -4 },
{ 37726, 10, -4 },
{ -13926, 10, -4 },
{ -7023, 10, -4 },
{ 7726, 10, -4 },
{ 823, 10, -4 },
{ 37726, 10, -4 },
{ 30823, 10, -4 },
{ 431, 10, -2 },
{ 746, 10, -3 },
{ 1593, 10, -3 },
{ 1366, 10, -3 },
{ -43, 10, -2 },
{ 19, 10, -2 },
{ 81, 10, -2 },
{ 281, 10, -2 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ -25, 10, -1 },
{ 2665, 10, -3 },
{ 2665, 10, -3 },
{ 231, 10, -2 },
{ -412, 10, -2 },
{ -412, 10, -2 },
{ -493, 10, -2 },
{ 27269, 10, -4 },
{ 25, 10, -1 },
{ 16531, 10, -4 },
{ 69, 10, -2 },
{ 7, 10, -2 },
{ 69, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
12,
21,
21,
23,
24,
27,
28
},
aid2 {
10,
20,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 627, 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 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 '00000371F07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000D8AC1902432C083C000008800255250008200002107
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,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazi
n-1-yl]methyl]-N-isopentyl-piperidine-3-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 "(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-pipera
zinyl]methyl]-N-(3-methylbutyl)-3-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-
5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-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,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin
-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanyliden
e-piperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-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,5R)-5-[[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperaz
ino]methyl]-N-isoamyl-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/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26
-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H
2,1-4H3,(H,27,31)/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XGYKQWJDBJCEAW-MOPGFXCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "448.2605041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H37ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC
=C3Cl"
},
{
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 { 647, 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 "448.2605041"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}