@COMMENT
LIGANDBOX_ID = KSH2210-01879259-03
SOURCE = Kishida2210
IDNUMBER = 18510579
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS131-3305598
LIB = 1
MOLECULAR_FORMULA = C23H23N6O3F3
MOLECULAR_WEIGHT = 488.470
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 2
TPSA = 102.2400
HOMO = -12.9524
LUMO = -4.6938
mLOGS = -5.093
mLOGD = 2.654
mLOGPA = -5.164
@MOLECULE
KSH2210-01879259-03
59 62 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -2.8386 1.2346 1.3882 C.ar 1 LGD 0.2587
2 N1 -1.1678 0.8560 2.6687 N.ar 1 LGD -0.1713
3 N2 -1.1852 -0.0660 1.6399 N.ar 1 LGD 0.0271
4 N3 1.2456 -2.4610 0.2269 N.4 1 LGD -0.6614
5 N4 -2.1869 1.6675 2.5019 N.ar 1 LGD -0.2363
6 C2 -2.2584 0.1568 0.8021 C.ar 1 LGD -0.1687
7 C3 -0.1933 -1.1568 1.5851 C.3 1 LGD 0.0524
8 C4 2.1326 -1.4184 0.8040 C.3 1 LGD 0.0329
9 C5 1.2612 -0.7267 1.8774 C.3 1 LGD -0.1137
10 C6 -0.6282 5.1956 0.8807 C.3 1 LGD 0.7111
11 C7 -4.0751 1.8688 0.8772 C.2 1 LGD 0.5600
12 C8 -0.1125 -1.8802 0.2293 C.3 1 LGD 0.0877
13 C9 2.6697 -0.4051 -0.2255 C.2 1 LGD 0.6384
14 C10 0.6897 4.4256 0.7535 C.ar 1 LGD -0.1802
15 C11 1.6722 -2.9537 -1.1004 C.3 1 LGD 0.1785
16 N5 1.7779 0.4236 -0.8915 N.am 1 LGD -0.5794
17 O1 -4.5986 2.8325 1.4138 O.2 1 LGD -0.4605
18 C12 0.8518 3.4710 -0.2706 C.ar 1 LGD -0.0768
19 O2 3.8645 -0.3118 -0.4440 O.2 1 LGD -0.5111
20 N6 0.0271 -6.3772 -0.8562 N.ar 1 LGD -0.6310
21 C13 0.8667 -4.1882 -1.4719 C.ar 1 LGD -0.3033
22 F1 -0.8255 5.6844 2.1250 F 1 LGD -0.2241
23 F2 -1.6973 4.4203 0.5948 F 1 LGD -0.2241
24 F3 -0.6647 6.2462 0.0332 F 1 LGD -0.2241
25 C14 2.1975 1.6962 -1.4833 C.3 1 LGD 0.1542
26 C15 2.0584 2.7621 -0.4084 C.ar 1 LGD -0.1619
27 O3 -4.5791 1.2699 -0.2463 O.3 1 LGD -0.4558
28 C16 0.7234 -5.2603 -0.5693 C.ar 1 LGD 0.4033
29 C17 1.7620 4.6702 1.6363 C.ar 1 LGD -0.0559
30 C18 2.9667 3.9625 1.5028 C.ar 1 LGD -0.1305
31 C19 -0.5487 -6.4722 -2.0710 C.ar 1 LGD 0.4441
32 C20 0.2652 -4.2942 -2.7367 C.ar 1 LGD -0.0543
33 C21 3.1151 3.0095 0.4848 C.ar 1 LGD -0.0915
34 C22 -5.7972 1.7720 -0.8271 C.3 1 LGD 0.1345
35 C23 -0.4546 -5.4596 -3.0407 C.ar 1 LGD -0.2233
36 H1 -2.5059 -0.4433 -0.0637 H 1 LGD 0.2042
37 H2 -0.4766 -1.9035 2.3379 H 1 LGD 0.0984
38 H3 3.0015 -1.8917 1.2651 H 1 LGD 0.1413
39 H4 1.5544 -1.0620 2.8801 H 1 LGD 0.1207
40 H5 1.3875 0.3642 1.8446 H 1 LGD 0.1207
41 H6 -0.2036 -1.1650 -0.5895 H 1 LGD 0.1173
42 H7 -0.8748 -2.6557 0.1332 H 1 LGD 0.1173
43 H8 1.5331 -2.1623 -1.8395 H 1 LGD 0.1172
44 H9 2.7346 -3.2019 -1.0579 H 1 LGD 0.1172
45 H10 0.7907 0.2708 -0.7541 H 1 LGD 0.2989
46 H11 0.0359 3.2746 -0.9611 H 1 LGD 0.1407
47 H12 3.2336 1.6487 -1.8428 H 1 LGD 0.0881
48 H13 1.5522 1.9376 -2.3374 H 1 LGD 0.0881
49 H14 1.1778 -5.2208 0.4199 H 1 LGD 0.0103
50 H15 1.6682 5.4084 2.4281 H 1 LGD 0.1637
51 H16 3.7858 4.1519 2.1909 H 1 LGD 0.1552
52 H17 -1.0998 -7.3895 -2.2734 H 1 LGD 0.0550
53 H18 0.3584 -3.4964 -3.4687 H 1 LGD 0.1544
54 H19 4.0480 2.4596 0.3944 H 1 LGD 0.1477
55 H20 -6.6219 1.6960 -0.1069 H 1 LGD 0.0574
56 H21 -5.6756 2.8225 -1.1203 H 1 LGD 0.0574
57 H22 -6.0556 1.1865 -1.7181 H 1 LGD 0.0574
58 H23 -0.9295 -5.5804 -4.0099 H 1 LGD 0.1733
59 H24 1.2452 -3.2436 0.8673 H 1 LGD 0.4544
@BOND
1 2 5 2
2 3 6 1
3 4 12 1
4 1 5 1
5 1 6 2
6 3 7 1
7 8 9 1
8 7 9 1
9 10 14 1
10 1 11 1
11 7 12 1
12 8 13 1
13 14 18 ar
14 4 15 1
15 13 16 am
16 11 17 2
17 18 26 ar
18 13 19 2
19 20 28 ar
20 15 21 1
21 10 22 1
22 10 23 1
23 10 24 1
24 16 25 1
25 25 26 1
26 11 27 1
27 21 28 ar
28 29 30 ar
29 30 33 ar
30 31 35 ar
31 21 32 ar
32 26 33 ar
33 27 34 1
34 32 35 ar
35 2 3 1
36 4 8 1
37 20 31 ar
38 14 29 ar
39 6 36 1
40 7 37 1
41 8 38 1
42 9 39 1
43 9 40 1
44 12 41 1
45 12 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 18 46 1
50 25 47 1
51 25 48 1
52 28 49 1
53 29 50 1
54 30 51 1
55 31 52 1
56 32 53 1
57 33 54 1
58 34 55 1
59 34 56 1
60 34 57 1
61 35 58 1
62 4 59 1