PC-Compounds ::= {
{
id {
id cid 71462971
},
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,
69,
70,
71,
72
},
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
22,
18,
19,
8,
9,
14,
12,
15,
54,
13,
18,
20,
19,
21,
55,
10,
12,
36,
13,
16,
17,
11,
37,
38,
15,
19,
39,
40,
41,
42,
43,
18,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
22,
23,
24,
25,
56,
27,
28,
57,
26,
58,
59,
30,
31,
32,
60,
61,
29,
62,
29,
63,
64,
33,
65,
34,
66,
67,
68,
69,
35,
70,
35,
71,
72
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 12,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 15,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 25,
bottom 24,
below 56,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 53301, 10, -4 },
{ 58301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 66592, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 57932, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 },
{ 52932, 10, -4 },
{ 55201, 10, -4 },
{ 63671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ 425, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 884, 10, -3 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -275, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 56, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -94, 10, -2 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ 237, 10, -2 },
{ 175, 10, -2 },
{ 113, 10, -2 },
{ 1194, 10, -3 },
{ 347, 10, -3 },
{ 574, 10, -3 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ -263, 10, -2 },
{ 444, 10, -2 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ -687, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
20,
20,
21,
22,
23,
25,
25,
27,
28,
30,
31,
33,
34
},
aid2 {
4,
19,
22,
23,
7,
27,
28,
30,
31,
29,
29,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 726, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07BB0000400000000000000000000000000000000003C78
81000000000000014000001E02100000000DAAC1982432C083C000008802255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071C81800E00000000000000100000000000
000020000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin
-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperaz
inyl]-N-[(1R)-1-phenylbutyl]-3-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5
-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-
1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene
-piperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazi
no]-N-[(1R)-1-phenylbutyl]nipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H37ClN4O2/c1-4-10-24(20-11-6-5-7-12-20)31-27(3
5)21-15-22(17-30-16-21)33-18-26(34)32(19-28(33,2)3)25-14-9-8-13-23(25)29/h5-9,
11-14,21-22,24,30H,4,10,15-19H2,1-3H3,(H,31,35)/t21-,22+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QTCUEFWORJZGFQ-WMTXJRDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "496.2605041"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H37ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(C1=CC=CC=C1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=C
C=C4Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC[C@H](C1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3
(C)C)C4=CC=CC=C4Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "496.2605041"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}