PC-Compounds ::= {
{
id {
id cid 70678250
},
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,
cl,
cl,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33
},
aid2 {
34,
67,
68,
14,
53,
22,
16,
17,
18,
19,
20,
22,
15,
25,
16,
25,
24,
27,
55,
12,
13,
21,
35,
15,
16,
14,
36,
37,
15,
38,
19,
39,
40,
20,
41,
42,
43,
44,
45,
46,
47,
48,
49,
23,
24,
26,
50,
51,
52,
54,
28,
29,
30,
31,
56,
32,
57,
33,
58,
59,
60,
61,
62,
63,
64,
34,
65,
34,
66
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 21,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 26,
bottom 24,
below 50,
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
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 97224, 10, -4 },
{ 97224, 10, -4 },
{ 699, 10, -2 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 66793, 10, -4 },
{ 57331, 10, -4 },
{ 72629, 10, -4 },
{ 66793, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 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 },
{ 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 },
{ 75966, 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 },
{ 107224, 10, -4 },
{ 107224, 10, -4 }
},
y {
{ 113831, 10, -4 },
{ 41926, 10, -4 },
{ 66909, 10, -4 },
{ 1279, 10, -4 },
{ 73831, 10, -4 },
{ 38831, 10, -4 },
{ 58831, 10, -4 },
{ 8831, 10, -4 },
{ 23831, 10, -4 },
{ 73831, 10, -4 },
{ 26878, 10, -4 },
{ 23831, 10, -4 },
{ 18831, 10, -4 },
{ 10784, 10, -4 },
{ 13831, 10, -4 },
{ 28831, 10, -4 },
{ 43831, 10, -4 },
{ 43831, 10, -4 },
{ 53831, 10, -4 },
{ 53831, 10, -4 },
{ 36384, 10, -4 },
{ 68831, 10, -4 },
{ 73831, 10, -4 },
{ 68831, 10, -4 },
{ 13831, 10, -4 },
{ 83831, 10, -4 },
{ 68831, 10, -4 },
{ 88831, 10, -4 },
{ 88831, 10, -4 },
{ 73831, 10, -4 },
{ 58831, 10, -4 },
{ 98831, 10, -4 },
{ 98831, 10, -4 },
{ 103831, 10, -4 },
{ 31272, 10, -4 },
{ 14684, 10, -4 },
{ 22978, 10, -4 },
{ 639, 10, -3 },
{ 44908, 10, -4 },
{ 38005, 10, -4 },
{ 38005, 10, -4 },
{ 44908, 10, -4 },
{ 59657, 10, -4 },
{ 52754, 10, -4 },
{ 52754, 10, -4 },
{ 59657, 10, -4 },
{ 34458, 10, -4 },
{ 42277, 10, -4 },
{ 3831, 10, -3 },
{ 67631, 10, -4 },
{ 64082, 10, -4 },
{ 64082, 10, -4 },
{ 0, 10, 0 },
{ 10731, 10, -4 },
{ 80031, 10, -4 },
{ 75031, 10, -4 },
{ 85731, 10, -4 },
{ 85731, 10, -4 },
{ 792, 10, -2 },
{ 76931, 10, -4 },
{ 68462, 10, -4 },
{ 58831, 10, -4 },
{ 52631, 10, -4 },
{ 58831, 10, -4 },
{ 101931, 10, -4 },
{ 101931, 10, -4 },
{ 41926, 10, -4 },
{ 66909, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
12,
14,
23,
26,
26,
28,
29,
32,
33
},
aid2 {
15,
25,
16,
25,
21,
15,
16,
4,
24,
28,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 622, 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 6
},
{
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 4
},
{
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 '00000371F07BB0000600000000000000000000000001800000003C58
8000000000005801C000001E02100800000D3EE19E2637B097C81200A803277374048280293105
A009D8A1384E988A7E3AC1DFD19474086CD603D8D827B898C28E84000000000000000800000000
000000A00009080000'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,7S)-7-hydroxy-5-methyl-6
,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(isopropylamino)pr
opan-1-one;dihydrochloride"
},
{
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,7S)-7-hydroxy-5-methyl-6
,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-(propan-2-ylamino)
-1-propanone;dihydrochloride"
},
{
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,7S)
-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazi
n-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride"
},
{
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,7S)-7-hydroxy-5-methyl-6
,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)
propan-1-one;dihydrochloride"
},
{
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,7S)-5-methyl-7-oxidanyl-
6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino
)propan-1-one;dihydrochloride"
},
{
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,7S)-7-hydroxy-5-methyl-6
,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazino]-3-(isopropylamino)propan
-1-one;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32ClN5O2.2ClH/c1-15(2)26-13-19(17-4-6-18(25)7
-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23;;/h4-7,14
-16,19-20,26,31H,8-13H2,1-3H3;2*1H/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 "SRKVNRNRVFDUTG-JWEUQMPSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.177808"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H34Cl3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.9"
},
{
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)O.Cl.Cl"
},
{
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)O.Cl.Cl"
},
{
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 { 816, 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 "529.177808"
}
},
count {
heavy-atom 34,
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
}
}
}