25141092 -OEChem-10051722383D 75 80 0 0 0 0 0 0 0999 V2000 6.5286 -2.6051 1.5158 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -4.8013 -1.1793 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -2.3697 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 4.0066 1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 -0.2040 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8389 -1.9514 -1.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 0.2423 1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 2.4035 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 4.3351 0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 4.1605 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -1.0989 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -2.1274 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -1.2203 3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 -1.2091 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -0.4874 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5556 -1.5530 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 -0.8534 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 0.5630 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -2.1700 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -1.3065 2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 0.7974 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 0.0323 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 2.0932 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 1.8589 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2441 -2.3290 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 2.6240 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 2.9180 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 2.9858 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 2.4058 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 3.3174 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 1.2298 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 1.0165 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -0.2262 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 3.1240 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 1.9488 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.4577 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.5849 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -1.4645 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.5985 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -3.7188 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -3.7256 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -1.2935 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 -1.9646 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 -3.1151 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -2.1428 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -0.3857 3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 -0.8357 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 -2.1193 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 -1.3131 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 0.3740 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -2.3730 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1707 -0.6897 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 0.0325 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 -1.1511 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.7910 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -3.0041 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -1.2513 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -0.3668 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.5134 3.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -0.9828 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 2.2956 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4467 -2.6608 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9238 -1.5020 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4863 -3.1722 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 3.6327 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 1.5045 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 0.5037 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.3855 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -0.1008 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 5.1768 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 3.8491 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 1.7729 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -2.5942 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -0.6026 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -4.6082 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 27 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 55 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 70 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 41 75 1 0 0 0 0 M END > DB11986 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HAYYBYPASCDWEQ-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1 > InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) > HAYYBYPASCDWEQ-UHFFFAOYSA-N > C31H34F2N6O2 > 560.65 > 560.271130685 > 6 > 75 > 60.40702185778537 > 0 > 3 > 0 > 0 > N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide > 5.03 > 5.3989755850000005 > -4.80 > 1 > 6 > 1 > 14.586340077139017 > 12.38818156157522 > 7.783154497407746 > 85.52 > 161.23809999999995 > 7 > 0 > 8.90e-03 g/l > N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide > 0 $$$$