PC-Compounds ::= {
{
id {
id cid 70676466
},
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,
80,
81,
82,
83,
84
},
element {
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
o,
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,
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,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
39,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44,
45,
45,
46,
48,
49
},
aid2 {
44,
47,
47,
47,
48,
48,
48,
49,
49,
49,
31,
78,
38,
50,
83,
51,
84,
50,
51,
25,
26,
59,
32,
33,
36,
34,
35,
38,
36,
41,
37,
41,
23,
24,
25,
52,
24,
53,
54,
55,
56,
57,
58,
28,
60,
61,
29,
30,
39,
62,
38,
40,
63,
36,
37,
31,
64,
65,
37,
66,
34,
67,
68,
35,
69,
70,
71,
72,
73,
74,
75,
76,
77,
42,
43,
79,
44,
80,
45,
81,
46,
46,
82,
47,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 29,
top 30,
bottom 39,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 38,
bottom 40,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 37,
bottom 30,
below 66,
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,
80,
81,
82,
83,
84
},
conformers {
{
x {
{ 33147, 10, -4 },
{ 50467, 10, -4 },
{ 60467, 10, -4 },
{ 40467, 10, -4 },
{ 107686, 10, -4 },
{ 111346, 10, -4 },
{ 121346, 10, -4 },
{ 121346, 10, -4 },
{ 107686, 10, -4 },
{ 111346, 10, -4 },
{ 80356, 10, -4 },
{ 67788, 10, -4 },
{ 133666, 10, -4 },
{ 133666, 10, -4 },
{ 125006, 10, -4 },
{ 125006, 10, -4 },
{ 33147, 10, -4 },
{ 59127, 10, -4 },
{ 59127, 10, -4 },
{ 50467, 10, -4 },
{ 59127, 10, -4 },
{ 15826, 10, -4 },
{ 10826, 10, -4 },
{ 5826, 10, -4 },
{ 24486, 10, -4 },
{ 41807, 10, -4 },
{ 7725, 10, -3 },
{ 50467, 10, -4 },
{ 67788, 10, -4 },
{ 83086, 10, -4 },
{ 7725, 10, -3 },
{ 50467, 10, -4 },
{ 67788, 10, -4 },
{ 50467, 10, -4 },
{ 67788, 10, -4 },
{ 59127, 10, -4 },
{ 67788, 10, -4 },
{ 59127, 10, -4 },
{ 80356, 10, -4 },
{ 50467, 10, -4 },
{ 50467, 10, -4 },
{ 41807, 10, -4 },
{ 59127, 10, -4 },
{ 41807, 10, -4 },
{ 59127, 10, -4 },
{ 50467, 10, -4 },
{ 50467, 10, -4 },
{ 116346, 10, -4 },
{ 116346, 10, -4 },
{ 125006, 10, -4 },
{ 125006, 10, -4 },
{ 2021, 10, -3 },
{ 15576, 10, -4 },
{ 6077, 10, -4 },
{ 0, 10, 0 },
{ 4749, 10, -4 },
{ 20501, 10, -4 },
{ 28472, 10, -4 },
{ 33147, 10, -4 },
{ 37822, 10, -4 },
{ 45792, 10, -4 },
{ 72875, 10, -4 },
{ 45098, 10, -4 },
{ 87695, 10, -4 },
{ 87695, 10, -4 },
{ 72875, 10, -4 },
{ 44361, 10, -4 },
{ 48347, 10, -4 },
{ 69908, 10, -4 },
{ 73893, 10, -4 },
{ 48347, 10, -4 },
{ 44361, 10, -4 },
{ 73893, 10, -4 },
{ 69908, 10, -4 },
{ 8625, 10, -3 },
{ 82283, 10, -4 },
{ 74463, 10, -4 },
{ 86423, 10, -4 },
{ 45098, 10, -4 },
{ 36438, 10, -4 },
{ 64497, 10, -4 },
{ 64497, 10, -4 },
{ 139036, 10, -4 },
{ 139036, 10, -4 }
},
y {
{ 103831, 10, -4 },
{ 123831, 10, -4 },
{ 113831, 10, -4 },
{ 113831, 10, -4 },
{ 3192, 10, -3 },
{ 4558, 10, -3 },
{ 2826, 10, -3 },
{ 71911, 10, -4 },
{ 75571, 10, -4 },
{ 89232, 10, -4 },
{ 1279, 10, -4 },
{ 73831, 10, -4 },
{ 3692, 10, -3 },
{ 80571, 10, -4 },
{ 5192, 10, -3 },
{ 95571, 10, -4 },
{ 73831, 10, -4 },
{ 38831, 10, -4 },
{ 58831, 10, -4 },
{ 23831, 10, -4 },
{ 8831, 10, -4 },
{ 73831, 10, -4 },
{ 82491, 10, -4 },
{ 73831, 10, -4 },
{ 68831, 10, -4 },
{ 68831, 10, -4 },
{ 26878, 10, -4 },
{ 73831, 10, -4 },
{ 23831, 10, -4 },
{ 18831, 10, -4 },
{ 10784, 10, -4 },
{ 43831, 10, -4 },
{ 43831, 10, -4 },
{ 53831, 10, -4 },
{ 53831, 10, -4 },
{ 28831, 10, -4 },
{ 13831, 10, -4 },
{ 68831, 10, -4 },
{ 36384, 10, -4 },
{ 83831, 10, -4 },
{ 13831, 10, -4 },
{ 88831, 10, -4 },
{ 88831, 10, -4 },
{ 98831, 10, -4 },
{ 98831, 10, -4 },
{ 103831, 10, -4 },
{ 113831, 10, -4 },
{ 3692, 10, -3 },
{ 80571, 10, -4 },
{ 4192, 10, -3 },
{ 85571, 10, -4 },
{ 78215, 10, -4 },
{ 86477, 10, -4 },
{ 86477, 10, -4 },
{ 75952, 10, -4 },
{ 67725, 10, -4 },
{ 64082, 10, -4 },
{ 64082, 10, -4 },
{ 80031, 10, -4 },
{ 64082, 10, -4 },
{ 64082, 10, -4 },
{ 31272, 10, -4 },
{ 76931, 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 },
{ 0, 10, 0 },
{ 10731, 10, -4 },
{ 85731, 10, -4 },
{ 85731, 10, -4 },
{ 101931, 10, -4 },
{ 4002, 10, -3 },
{ 83671, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
27,
28,
29,
29,
31,
40,
40,
42,
43,
44,
45
},
aid2 {
36,
41,
37,
41,
39,
26,
36,
37,
11,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 875, 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 20
},
{
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 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 '00000371F07BB9C00000000000000000000018000001800000003C58
8000000000005801C000001F00100800000D1CE19E1E37B897C81200A80327F37C048280293100
A009D8A1384C988A7E3AC0DDD19474086CD603D8D827B898C28EC0000000000000008000000000
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)-3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluorome
thyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyri
midin-4-yl]piperazin-1-yl]propan-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)-3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluorome
thyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyri
midin-4-yl]-1-piperazinyl]-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)-3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trif
luoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro
-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2,2,2-trifl
uoroacetic 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)-3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluorome
thyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyri
midin-4-yl]piperazin-1-yl]propan-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)-3-(cyclopropylmethylamino)-2-[3-fluoranyl-4-(trifluor
omethyl)phenyl]-1-[4-[(5R,7R)-5-methyl-7-oxidanyl-6,7-dihydro-5H-cyclopenta[d]
pyrimidin-4-yl]piperazin-1-yl]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)-3-(cyclopropylmethylamino)-2-[3-fluoro-4-(trifluorome
thyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyri
midin-4-yl]piperazino]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/C26H31F4N5O2.2C2HF3O2/c1-15-10-21(36)23-22(15)24(
33-14-32-23)34-6-8-35(9-7-34)25(37)18(13-31-12-16-2-3-16)17-4-5-19(20(27)11-17
)26(28,29)30;2*3-2(4,5)1(6)7/h4-5,11,14-16,18,21,31,36H,2-3,6-10,12-13H2,1H3;2
*(H,6,7)/t15-,18-,21-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QDKOIWMCKARVFR-VAENXIOOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "749.22711541"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H33F10N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "749.6"
},
{
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(CNCC4CC4)C5=CC(=C(C=C
5)C(F)(F)F)F)O.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](CNCC4CC4
)C5=CC(=C(C=C5)C(F)(F)F)F)O.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 { 156, 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 "749.22711541"
}
},
count {
heavy-atom 51,
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
}
}
}