@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-00426493-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-0232-499 Molecular_Formula = C21H25FN4O3 Num_H_Acceptors = 5 Num_H_Donors = 1 Molecular_Weight = 400.4466 MOLECULAR_FORMULA = C21H25N4O3F MOLECULAR_WEIGHT = 400.454 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 84.4200 HOMO = -9.0383 LUMO = -1.0339 LOGP = 3.918 LOGS = -5.355@<TRIPOS>MOLECULEKSH2017-00426493-01 54 56 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.1690 1.1271 -1.6802 C.ar 1 LGD -0.4098 2 C2 -1.6590 1.2231 -1.8672 C.2 1 LGD 0.6999 3 O1 -2.1400 2.0451 -2.6282 O.2 1 LGD -0.5875 4 C3 0.4220 0.1701 -0.8312 C.ar 1 LGD 0.4863 5 N1 1.7580 0.0831 -0.6772 N.ar 1 LGD -0.6992 6 C4 2.5170 0.9591 -1.3742 C.ar 1 LGD 0.7833 7 N2 2.0470 1.9141 -2.2072 N.ar 1 LGD -0.6992 8 C5 0.7100 1.9941 -2.3572 C.ar 1 LGD 0.4863 9 N3 3.9240 0.8601 -1.2272 N.am 1 LGD -0.4582 10 C6 4.6890 0.0051 -2.0262 C.2 1 LGD 0.7154 11 C7 6.2030 -0.0689 -1.7292 C.3 1 LGD -0.1473 12 C8 4.5610 1.7381 -0.2262 C.3 1 LGD 0.0983 13 C9 6.5880 -0.5479 -0.2932 C.3 1 LGD -0.0729 14 C10 4.9250 0.9651 1.0608 C.3 1 LGD -0.1059 15 C11 5.4790 -0.4619 0.7948 C.3 1 LGD -0.0853 16 O2 4.1900 -0.6759 -2.9072 O.2 1 LGD -0.5993 17 C12 -5.9360 0.1941 -2.5172 C.ar 1 LGD -0.0878 18 C13 -6.6200 -0.3189 -1.4092 C.ar 1 LGD -0.1834 19 C14 -5.9280 -0.6029 -0.2232 C.ar 1 LGD 0.1353 20 C15 -4.5310 -0.3619 -0.1352 C.ar 1 LGD 0.0008 21 C16 -3.8470 0.1831 -1.2472 C.ar 1 LGD 0.0881 22 C17 -4.5580 0.4381 -2.4432 C.ar 1 LGD -0.1645 23 O3 -3.7760 -0.6249 1.0008 O.3 1 LGD -0.3422 24 F1 -6.6360 -1.1069 0.8108 F 1 LGD -0.1325 25 N4 -2.4710 0.3791 -1.1132 N.am 1 LGD -0.4601 26 C18 -4.2470 -1.2369 2.2158 C.3 1 LGD 0.1231 27 C19 -3.0580 -1.3789 3.2008 C.3 1 LGD -0.0669 28 C20 -2.4930 0.0021 3.6168 C.3 1 LGD -0.0904 29 C21 -1.9420 -2.2869 2.6268 C.3 1 LGD -0.0904 30 H1 -0.1720 -0.5469 -0.2662 H 1 LGD 0.0468 31 H2 0.3450 2.7661 -3.0342 H 1 LGD 0.0468 32 H3 6.6680 -0.7419 -2.4622 H 1 LGD 0.0745 33 H4 6.6460 0.9171 -1.9182 H 1 LGD 0.0745 34 H5 5.4570 2.2031 -0.6542 H 1 LGD 0.0655 35 H6 3.8750 2.5541 0.0318 H 1 LGD 0.0655 36 H7 6.9060 -1.5969 -0.3582 H 1 LGD 0.0476 37 H8 7.4700 0.0111 0.0438 H 1 LGD 0.0476 38 H9 5.6560 1.5481 1.6348 H 1 LGD 0.0514 39 H10 4.0300 0.8771 1.6898 H 1 LGD 0.0514 40 H11 4.6520 -1.1279 0.5178 H 1 LGD 0.0547 41 H12 5.8780 -0.8609 1.7358 H 1 LGD 0.0547 42 H13 -6.4730 0.3941 -3.4402 H 1 LGD 0.1428 43 H14 -7.6880 -0.5079 -1.4742 H 1 LGD 0.1520 44 H15 -4.0580 0.7961 -3.3362 H 1 LGD 0.1795 45 H16 -2.0320 -0.0789 -0.3282 H 1 LGD 0.3355 46 H17 -5.0270 -0.6159 2.6738 H 1 LGD 0.0432 47 H18 -4.6630 -2.2289 2.0008 H 1 LGD 0.0432 48 H19 -3.4430 -1.8629 4.1068 H 1 LGD 0.0542 49 H20 -1.7110 -0.1129 4.3768 H 1 LGD 0.0391 50 H21 -2.0570 0.5291 2.7578 H 1 LGD 0.0391 51 H22 -3.2840 0.6341 4.0398 H 1 LGD 0.0391 52 H23 -2.3450 -3.2679 2.3448 H 1 LGD 0.0391 53 H24 -1.4800 -1.8379 1.7378 H 1 LGD 0.0391 54 H25 -1.1530 -2.4489 3.3718 H 1 LGD 0.0391@<TRIPOS>BOND1 1 2 1 2 2 3 2 3 1 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 1 8 ar 9 6 9 1 10 9 10 am 11 10 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 15 1 17 10 16 2 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 17 22 ar 24 20 23 1 25 23 26 1 26 19 24 1 27 21 25 1 28 26 27 1 29 27 28 1 30 27 29 1 31 2 25 am 32 4 30 1 33 8 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 22 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1