PC-Compounds ::= {
{
id {
id cid 69918557
},
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
},
element {
cl,
f,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
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,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
23,
34,
19,
20,
9,
10,
15,
13,
16,
54,
14,
19,
21,
20,
22,
55,
11,
13,
36,
14,
17,
18,
12,
37,
38,
16,
20,
39,
40,
41,
42,
43,
19,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
23,
24,
25,
26,
56,
27,
28,
57,
30,
58,
59,
29,
31,
32,
60,
32,
61,
33,
62,
63,
64,
65,
35,
66,
67,
34,
68,
69,
35,
70,
71
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 13,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 26,
bottom 25,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 33,
bottom 35,
below 70,
parity any,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 44641, 10, -4 },
{ 49641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 54641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 44641, 10, -4 },
{ 38441, 10, -4 },
{ 44641, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 49272, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 23291, 10, -4 },
{ 63301, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 475, 10, -2 },
{ -675, 10, -2 },
{ 375, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ 1384, 10, -3 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ 625, 10, -2 },
{ 625, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 675, 10, -2 },
{ -525, 10, -2 },
{ -575, 10, -2 },
{ -525, 10, -2 },
{ 106, 10, -2 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ -137, 10, -2 },
{ 1423, 10, -4 },
{ 8326, 10, -4 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ -1725, 10, -3 },
{ -1725, 10, -3 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ 163, 10, -2 },
{ 1694, 10, -3 },
{ 847, 10, -3 },
{ 1074, 10, -3 },
{ -106, 10, -2 },
{ -256, 10, -2 },
{ -213, 10, -2 },
{ 494, 10, -2 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ 656, 10, -2 },
{ 656, 10, -2 },
{ -394, 10, -2 },
{ -22131, 10, -4 },
{ -306, 10, -2 },
{ -32869, 10, -4 },
{ -394, 10, -2 },
{ 737, 10, -2 },
{ -58326, 10, -4 },
{ -51423, 10, -4 },
{ -606, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
9,
12,
21,
21,
22,
23,
24,
27,
28,
34
},
aid2 {
5,
20,
23,
24,
8,
27,
28,
32,
32,
2
}
}
}
}
}
},
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 { 847, 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 5
},
{
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 6
},
{
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 '00000371F07BB1000400000000000000000000000000000000003C58
81000000000000010000001F02100000000DAAC1902432C083C000008802255250008200002107
0008888188668808603AC1D3B1D42008609600C8C8071C01000C00000000000000100000000000
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-piperazin
-1-yl]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]piperidine-3-carboxam
ide"
},
{
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-piperaz
inyl]-N-[(1R)-1-(4-fluoro-1-cyclohexa-1,5-dienyl)propyl]-3-piperidinecarboxami
de"
},
{
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]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)p
ropyl]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]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]piperidine-3-carboxami
de"
},
{
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-oxidanylidene
-piperazin-1-yl]-N-[(1R)-1-(4-fluoranylcyclohexa-1,5-dien-1-yl)propyl]piperidi
ne-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-piperazi
no]-N-[(1R)-1-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]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/C27H36ClFN4O2/c1-4-23(18-9-11-20(29)12-10-18)31-2
6(35)19-13-21(15-30-14-19)33-16-25(34)32(17-27(33,2)3)24-8-6-5-7-22(24)28/h5-1
1,19-21,23,30H,4,12-17H2,1-3H3,(H,31,35)/t19-,20?,21+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LYBUQVCKZUESLP-ZNKCKFTLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "502.2510823"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H36ClFN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C1=CCC(C=C1)F)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=
CC=C4Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C1=CCC(C=C1)F)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC
3(C)C)C4=CC=CC=C4Cl"
},
{
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 "502.2510823"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}