@MOLECULE 2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2h-pyran-4-ylamino)-1h-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(1-pyrrolidinyl)ethanone 72 77 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8742 3.4834 1.4039 C.3 1 UNL1111 -0.4683 2 C 6.9431 3.0324 -0.0559 C.3 1 UNL1111 -0.0306 3 N 6.2342 1.7669 -0.2378 N.ar 1 UNL1111 -0.1492 4 N 6.9208 0.5986 -0.4117 N.ar 1 UNL1111 -0.2212 5 C 6.0271 -0.4070 -0.4458 C.ar 1 UNL1111 -0.0346 6 C 4.7005 0.1064 -0.2677 C.ar 1 UNL1111 -0.3429 7 C 3.3787 -0.4211 -0.2047 C.ar 1 UNL1111 0.4018 8 N 3.2453 -1.7702 -0.3605 N.pl3 1 UNL1111 -0.5069 9 C 2.0087 -2.5317 -0.1360 C.3 1 UNL1111 0.1021 10 C 1.7437 -2.7252 1.3693 C.3 1 UNL1111 -0.3613 11 C 0.4744 -3.5614 1.5266 C.3 1 UNL1111 -0.0310 12 O 0.5998 -4.8062 0.8612 O.3 1 UNL1111 -0.3965 13 C 0.8416 -4.6885 -0.5263 C.3 1 UNL1111 -0.0323 14 C 2.1391 -3.9183 -0.7993 C.3 1 UNL1111 -0.3509 15 C 2.3506 0.5281 -0.0166 C.ar 1 UNL1111 -0.3671 16 C 2.6609 1.9152 0.1178 C.ar 1 UNL1111 0.2007 17 N 3.8815 2.4348 0.0717 N.ar 1 UNL1111 -0.4562 18 C 4.8803 1.5218 -0.1244 C.ar 1 UNL1111 0.2912 19 C 0.9528 0.2134 0.0566 C.ar 1 UNL1111 0.3173 20 N 0.1107 0.0795 1.0606 N.ar 1 UNL1111 -0.3866 21 C -1.1491 -0.2068 0.4988 C.ar 1 UNL1111 0.0501 22 C -2.3339 -0.3906 1.3568 C.3 1 UNL1111 -0.3308 23 C -3.1839 0.8678 1.3459 C.2 1 UNL1111 0.5785 24 N -4.5036 0.7499 1.7670 N.am 1 UNL1111 -0.5079 25 C -5.3075 -0.4731 1.5982 C.3 1 UNL1111 -0.0626 26 C -1.0100 -0.2466 -0.8706 C.ar 1 UNL1111 0.0588 27 O 0.3096 0.0342 -1.1762 O.2 1 UNL1111 -0.2398 28 C -1.8544 -0.5524 -2.0338 C.3 1 UNL1111 -0.2769 29 C -3.1744 0.1612 -1.9994 C.ar 1 UNL1111 0.0007 30 C -4.3546 -0.5494 -2.2231 C.ar 1 UNL1111 -0.1836 31 C -5.5762 0.1208 -2.2467 C.ar 1 UNL1111 -0.1515 32 C -5.6229 1.4986 -2.0449 C.ar 1 UNL1111 -0.1606 33 C -3.2226 1.5401 -1.7842 C.ar 1 UNL1111 -0.1421 34 C -4.4449 2.2066 -1.8101 C.ar 1 UNL1111 -0.1318 35 C -5.3545 1.9583 1.6811 C.3 1 UNL1111 -0.0599 36 C -6.8112 1.4617 1.6259 C.3 1 UNL1111 -0.2847 37 C -6.7251 -0.0127 1.1983 C.3 1 UNL1111 -0.2872 38 O -2.7355 1.9697 1.1070 O.2 1 UNL1111 -0.5176 39 H 7.3366 2.7514 2.0774 H 1 UNL1111 0.1594 40 H 7.3863 4.4411 1.5444 H 1 UNL1111 0.1547 41 H 5.8300 3.6155 1.7291 H 1 UNL1111 0.1764 42 H 6.4636 3.7916 -0.7225 H 1 UNL1111 0.1603 43 H 8.0017 2.9056 -0.3859 H 1 UNL1111 0.1631 44 H 6.3336 -1.4262 -0.5947 H 1 UNL1111 0.1789 45 H 4.0947 -2.3225 -0.4041 H 1 UNL1111 0.3126 46 H 1.1525 -1.9940 -0.6212 H 1 UNL1111 0.1606 47 H 2.5997 -3.2270 1.8550 H 1 UNL1111 0.1575 48 H 1.6309 -1.7484 1.8845 H 1 UNL1111 0.1852 49 H 0.3065 -3.8727 2.5742 H 1 UNL1111 0.1421 50 H -0.4200 -3.0290 1.1560 H 1 UNL1111 0.1247 51 H 0.9125 -5.7454 -0.8436 H 1 UNL1111 0.1398 52 H -0.0291 -4.2177 -1.0158 H 1 UNL1111 0.1176 53 H 2.3159 -3.8233 -1.8853 H 1 UNL1111 0.1563 54 H 2.9987 -4.4762 -0.3835 H 1 UNL1111 0.1570 55 H 1.8402 2.6366 0.2812 H 1 UNL1111 0.1920 56 H -2.9086 -1.2862 1.0431 H 1 UNL1111 0.1643 57 H -2.0200 -0.5780 2.4163 H 1 UNL1111 0.2043 58 H -4.8804 -1.1504 0.8310 H 1 UNL1111 0.1291 59 H -5.3203 -1.0177 2.5677 H 1 UNL1111 0.1409 60 H -1.3215 -0.2719 -2.9799 H 1 UNL1111 0.1873 61 H -1.9975 -1.6562 -2.1100 H 1 UNL1111 0.1653 62 H -4.3261 -1.6234 -2.3888 H 1 UNL1111 0.1485 63 H -6.4936 -0.4327 -2.4329 H 1 UNL1111 0.1432 64 H -6.5759 2.0208 -2.0720 H 1 UNL1111 0.1462 65 H -2.3045 2.0938 -1.5738 H 1 UNL1111 0.1780 66 H -4.4758 3.2828 -1.6434 H 1 UNL1111 0.1565 67 H -5.1567 2.5899 2.5723 H 1 UNL1111 0.1485 68 H -5.0917 2.5647 0.7853 H 1 UNL1111 0.1489 69 H -7.2944 1.5566 2.6132 H 1 UNL1111 0.1438 70 H -7.4144 2.0554 0.9222 H 1 UNL1111 0.1414 71 H -6.8704 -0.1101 0.1076 H 1 UNL1111 0.1457 72 H -7.5023 -0.6252 1.6776 H 1 UNL1111 0.1414 @BOND 1 1 39 1 2 1 40 1 3 1 41 1 4 2 1 1 5 2 42 1 6 2 43 1 7 3 2 1 8 3 18 ar 9 4 3 ar 10 4 5 ar 11 5 6 ar 12 5 44 1 13 6 18 ar 14 6 7 ar 15 7 15 ar 16 8 7 1 17 8 45 1 18 9 8 1 19 9 10 1 20 9 46 1 21 10 47 1 22 10 48 1 23 11 10 1 24 11 49 1 25 11 50 1 26 12 11 1 27 13 12 1 28 13 14 1 29 13 51 1 30 13 52 1 31 14 9 1 32 14 53 1 33 14 54 1 34 15 16 ar 35 15 19 1 36 16 55 1 37 17 16 ar 38 18 17 ar 39 19 27 ar 40 20 19 ar 41 20 21 ar 42 21 22 1 43 21 26 ar 44 22 56 1 45 22 57 1 46 23 22 1 47 24 23 am 48 24 35 1 49 25 24 1 50 25 58 1 51 25 59 1 52 26 28 1 53 27 26 ar 54 28 60 1 55 28 61 1 56 29 28 1 57 29 33 ar 58 30 29 ar 59 30 62 1 60 31 30 ar 61 31 32 ar 62 31 63 1 63 32 34 ar 64 32 64 1 65 33 65 1 66 34 33 ar 67 34 66 1 68 35 67 1 69 35 68 1 70 36 35 1 71 36 69 1 72 36 70 1 73 37 25 1 74 37 36 1 75 37 71 1 76 37 72 1 77 38 23 2