HMDB0304850 RDKit 3D Avapritinib 64 69 0 0 0 0 0 0 0 0999 V2000 9.3059 2.0666 -3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1624 1.3389 -2.5339 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 1.0817 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3510 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -0.1153 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -0.2821 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -0.7374 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -1.0726 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -0.9235 1.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -1.8058 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -1.0454 2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -0.2329 1.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 -0.3727 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.3673 -0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 0.2290 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 -0.6802 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -0.8266 -1.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5165 -1.1705 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 -1.8755 -0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4993 0.4377 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 0.8662 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5710 2.0480 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9054 2.7984 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5881 3.9598 -0.7066 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5332 2.3597 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 1.1972 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 -1.4319 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -1.2585 1.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 0.7239 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 0.0828 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.5241 3.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -1.6321 4.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 -1.2990 3.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -0.8600 2.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -0.4869 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.1960 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 0.7911 -3.2979 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6957 1.6290 -3.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1374 2.0168 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0660 3.1513 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4269 1.3892 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -0.0788 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -2.5505 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -2.3838 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -0.4574 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.7920 2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 0.8233 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -0.4286 -3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 -2.1465 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 -1.2670 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -1.5552 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0812 -2.4317 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 0.3159 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 2.3931 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 2.9288 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5297 0.8192 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -2.1563 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 1.1717 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 1.4666 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -0.2610 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 0.9482 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -1.9973 5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 -0.4882 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -0.3211 -2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 1 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 16 27 1 0 27 28 2 0 12 29 1 0 29 30 1 0 8 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 4 36 1 0 36 37 2 0 37 2 1 0 35 5 2 0 34 7 1 0 30 9 1 0 28 13 1 0 26 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 6 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 15 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 21 53 1 0 22 54 1 0 25 55 1 0 26 56 1 0 27 57 1 0 29 58 1 0 29 59 1 0 30 60 1 0 30 61 1 0 32 62 1 0 35 63 1 0 36 64 1 0 M END