91754520 -OEChem-11292212343D 78 82 0 0 0 0 0 0 0999 V2000 6.6873 -0.5604 1.3836 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 -4.5219 0.3759 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 0.6938 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 5.0883 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3382 0.6503 -2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -0.1034 2.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 -1.3254 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -1.4113 0.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 0.3295 0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 2.6532 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 1.4799 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 0.4170 -2.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 0.7814 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 -1.1938 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -0.2860 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -1.7011 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0421 -0.4648 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -0.9763 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -2.3448 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -2.0226 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 0.0106 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3893 -1.3574 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -2.0398 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -0.8501 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -3.2757 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.9272 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -3.3392 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -2.1660 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.2821 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 1.4302 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 2.6682 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 3.8998 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 0.3821 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 3.9152 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 5.0815 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 0.5329 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 0.3302 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 0.6257 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 0.5629 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 -1.5262 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 0.5785 -3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 -2.0659 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -0.0200 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 0.6517 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -0.8817 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -2.4572 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 -1.8274 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -0.2602 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -2.6419 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -3.2620 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -3.0265 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.4435 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0189 0.4314 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1183 0.8223 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8204 -0.8079 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 -0.8762 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5301 -1.5195 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7883 -2.3256 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 1.1457 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -4.1976 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -2.2463 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.7970 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 2.6654 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 4.0149 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.8976 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 3.8814 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 3.9905 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 6.0206 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 5.0550 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.5907 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 0.2138 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 1.3051 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -2.3948 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -1.8584 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3109 -0.9208 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 -0.3849 -4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.4088 -4.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3952 0.6624 -4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 39 1 0 0 0 0 5 41 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 9 30 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 37 2 0 0 0 0 12 39 1 0 0 0 0 13 38 1 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > DB17235 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVWKNQGHVMMAJW-UHFFFAOYSA-N/SDF?record_type=3d > COC1=NC=C(C=C1NS(C)(=O)=O)C1=C2C=C(F)C=C(CN3CCC(CC3)C(C)(C)O)C2=NC(=N1)N1CCOCC1 > InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3 > NVWKNQGHVMMAJW-UHFFFAOYSA-N > C28H37FN6O5S > 588.7 > 588.253017652 > 10 > 78 > 2.836853434649589 > 61.987779030381695 > 1 > 2 > 0 > 0 > N-[5-(6-fluoro-8-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-2-(morpholin-4-yl)quinazolin-4-yl)-2-methoxypyridin-3-yl]methanesulfonamide > 2.94 > 1.384482665261202 > -3.87 > 1 > 1 > 5 > 1 > 15.06448222592979 > 7.572131611647722 > 8.360252414387702 > 130.01 > 154.67519999999996 > 7 > 0 > 7.94e-02 g/l > N-[5-(6-fluoro-8-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-2-(morpholin-4-yl)quinazolin-4-yl)-2-methoxypyridin-3-yl]methanesulfonamide > 0 $$$$