139467635 -OEChem-09072323163D 73 78 0 1 0 0 0 0 0999 V2000 -4.3432 -4.2028 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 3.3917 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -1.3335 -0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.9463 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -0.0196 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 -1.9086 0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 1.3672 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 2.1383 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 3.4528 -0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 4.3970 -1.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -3.8034 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0930 -4.8500 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -4.4626 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -2.5975 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -2.9827 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -3.6058 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -2.0206 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -4.8582 -2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -0.4081 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -0.6952 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 0.0262 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -1.3130 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 -0.5609 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -1.8577 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 2.0562 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 0.8486 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 3.0960 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 2.6712 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 -2.4806 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 0.7364 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 2.2278 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 0.3351 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 4.2575 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 2.5798 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.3217 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 3.0934 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 1.2006 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.2837 2.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 0.5333 3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -4.7988 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -5.8798 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -4.7512 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -4.9096 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -2.7926 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -3.3117 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -2.2833 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -5.1383 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -5.7181 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -4.6924 -3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -5.1175 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 0.0820 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 1.0512 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -0.5397 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 -2.0305 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 -1.2129 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 0.1064 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9687 -0.5979 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9853 -2.8641 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -1.2324 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5945 -1.8870 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8758 -3.5001 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -2.5521 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 0.9983 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -0.3520 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 2.6482 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -0.7330 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 5.1041 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 4.1662 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 0.7579 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 4.3998 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 2.3529 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 0.9884 4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -0.5394 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 28 2 0 0 0 0 3 14 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 25 2 0 0 0 0 8 35 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 70 1 0 0 0 0 10 33 1 0 0 0 0 10 35 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 33 2 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 38 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 36 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > DB18028 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OXTSYWDBUVRXFF-GDLZYMKVSA-N/SDF?record_type=3d > CC[C@@]1(O)CCC2=CC=C(N=C12)N1N(CC=C)C(=O)C2=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C12 > InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m0/s1 > OXTSYWDBUVRXFF-GDLZYMKVSA-N > C29H34N8O2 > 526.645 > 526.280472367 > 9 > 73 > 3.396841155765771 > 59.10350314877638 > 1 > 2 > 0 > 0 > 1-[(7R)-7-ethyl-7-hydroxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one > 3.677500000000001 > 1 > 1 > 6 > 1 > 14.138239212703885 > 13.363987497602606 > 8.723905935481714 > 100.96 > 163.63349999999997 > 7 > 0 > 1-[(7R)-7-ethyl-7-hydroxy-5H,6H-cyclopenta[b]pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one > 0 $$$$