PC-Compounds ::= {
{
id {
id cid 70678251
},
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,
73,
74,
75,
76,
77,
78,
79
},
element {
cl,
f,
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
43,
44
},
aid2 {
42,
22,
43,
43,
43,
44,
44,
44,
30,
45,
78,
46,
79,
45,
46,
23,
24,
25,
27,
28,
30,
23,
33,
26,
33,
32,
35,
66,
20,
21,
29,
47,
23,
26,
22,
48,
49,
26,
50,
27,
51,
52,
28,
53,
54,
55,
56,
57,
58,
59,
60,
61,
31,
32,
34,
62,
63,
64,
65,
36,
37,
38,
39,
67,
40,
68,
41,
69,
70,
71,
72,
73,
74,
75,
42,
76,
42,
77,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 20,
top 21,
bottom 29,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 26,
bottom 21,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 34,
bottom 32,
below 62,
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,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 699, 10, -2 },
{ 97228, 10, -4 },
{ 100888, 10, -4 },
{ 110888, 10, -4 },
{ 97228, 10, -4 },
{ 100888, 10, -4 },
{ 110888, 10, -4 },
{ 57331, 10, -4 },
{ 123209, 10, -4 },
{ 123209, 10, -4 },
{ 114548, 10, -4 },
{ 114548, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 66793, 10, -4 },
{ 57331, 10, -4 },
{ 72629, 10, -4 },
{ 66793, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 699, 10, -2 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 105888, 10, -4 },
{ 105888, 10, -4 },
{ 114548, 10, -4 },
{ 114548, 10, -4 },
{ 62418, 10, -4 },
{ 77238, 10, -4 },
{ 77238, 10, -4 },
{ 62418, 10, -4 },
{ 33905, 10, -4 },
{ 3789, 10, -3 },
{ 59451, 10, -4 },
{ 63437, 10, -4 },
{ 3789, 10, -3 },
{ 33905, 10, -4 },
{ 63437, 10, -4 },
{ 59451, 10, -4 },
{ 75793, 10, -4 },
{ 71826, 10, -4 },
{ 64006, 10, -4 },
{ 4001, 10, -3 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 34641, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 25981, 10, -4 },
{ 5404, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 25981, 10, -4 },
{ 5404, 10, -3 },
{ 128578, 10, -4 },
{ 128578, 10, -4 }
},
y {
{ 112553, 10, -4 },
{ 0, 10, 0 },
{ 26281, 10, -4 },
{ 39942, 10, -4 },
{ 22621, 10, -4 },
{ 69932, 10, -4 },
{ 83592, 10, -4 },
{ 66271, 10, -4 },
{ 72552, 10, -4 },
{ 31281, 10, -4 },
{ 74932, 10, -4 },
{ 46281, 10, -4 },
{ 89932, 10, -4 },
{ 37552, 10, -4 },
{ 57552, 10, -4 },
{ 22553, 10, -4 },
{ 7553, 10, -4 },
{ 72552, 10, -4 },
{ 256, 10, -2 },
{ 22553, 10, -4 },
{ 17552, 10, -4 },
{ 9505, 10, -4 },
{ 27553, 10, -4 },
{ 42552, 10, -4 },
{ 42552, 10, -4 },
{ 12552, 10, -4 },
{ 52552, 10, -4 },
{ 52552, 10, -4 },
{ 35105, 10, -4 },
{ 67552, 10, -4 },
{ 72552, 10, -4 },
{ 67552, 10, -4 },
{ 12552, 10, -4 },
{ 82552, 10, -4 },
{ 67552, 10, -4 },
{ 87552, 10, -4 },
{ 87552, 10, -4 },
{ 72552, 10, -4 },
{ 57552, 10, -4 },
{ 97552, 10, -4 },
{ 97552, 10, -4 },
{ 102553, 10, -4 },
{ 31281, 10, -4 },
{ 74932, 10, -4 },
{ 36281, 10, -4 },
{ 79932, 10, -4 },
{ 29993, 10, -4 },
{ 13405, 10, -4 },
{ 217, 10, -2 },
{ 5112, 10, -4 },
{ 43629, 10, -4 },
{ 36726, 10, -4 },
{ 36726, 10, -4 },
{ 43629, 10, -4 },
{ 58379, 10, -4 },
{ 51476, 10, -4 },
{ 51476, 10, -4 },
{ 58379, 10, -4 },
{ 33179, 10, -4 },
{ 40998, 10, -4 },
{ 37031, 10, -4 },
{ 66352, 10, -4 },
{ 62803, 10, -4 },
{ 62803, 10, -4 },
{ 9453, 10, -4 },
{ 78752, 10, -4 },
{ 73752, 10, -4 },
{ 84452, 10, -4 },
{ 84452, 10, -4 },
{ 77922, 10, -4 },
{ 75652, 10, -4 },
{ 67183, 10, -4 },
{ 57552, 10, -4 },
{ 51352, 10, -4 },
{ 57552, 10, -4 },
{ 100653, 10, -4 },
{ 100653, 10, -4 },
{ 34381, 10, -4 },
{ 78032, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
19,
20,
20,
22,
31,
34,
34,
36,
37,
40,
41
},
aid2 {
23,
33,
26,
33,
29,
23,
26,
2,
32,
36,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 707, 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 16
},
{
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 3
},
{
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 6
},
{
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 '00000371F07BB9C00400000000000000000000000001800000003C58
8000000000005801C000001F02100800000D2AC19E3437B897C81200A80327F37C008280293105
A009D8A138469888683AC1DFD1942408689602C8C8271888C08E84000000000000000800000000
000000200009000000'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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,
7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(isopropylamino)pro
pan-1-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,
7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-(propan-2-ylamino)-
1-propanone;2,2,2-trifluoroacetic acid"
},
{
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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)
-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin
-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,
7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)p
ropan-1-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoranyl-5-methyl
-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamin
o)propan-1-one;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,
7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazino]-3-(isopropylamino)propan-
1-one;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H31ClFN5O.2C2HF3O2/c1-15(2)27-13-19(17-4-6-18(
25)7-5-17)24(32)31-10-8-30(9-11-31)23-21-16(3)12-20(26)22(21)28-14-29-23;2*3-2
(4,5)1(6)7/h4-7,14-16,19-20,27H,8-13H2,1-3H3;2*(H,6,7)/t16-,19-,20-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QGNQNYCFMNPQTR-VISIQVHMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "687.2058440"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33ClF7N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "688.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)
Cl)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)
C4=CC=C(C=C4)Cl)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O"
},
{
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 { 136, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "687.2058440"
}
},
count {
heavy-atom 46,
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 3,
tautomers -1
}
}
}