11691484 -OEChem-10051722403D 62 64 0 0 0 0 0 0 0999 V2000 8.3446 -0.4818 0.9686 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 0.5698 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 0.2041 0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 -1.3757 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 2.0727 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0351 0.8004 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3933 -1.4004 2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -0.7820 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -1.3727 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.7716 -0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -1.2992 -0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5508 0.7306 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -0.2045 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 0.7314 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.9736 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -0.0227 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -1.7023 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -0.7053 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -0.0342 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1932 0.3426 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 0.7303 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 0.0372 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4256 1.3949 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8788 0.7065 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -1.9324 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 0.4385 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.0173 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -0.4946 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -0.1809 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 2.5636 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -0.8157 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 2.0257 -1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0153 -1.3593 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -0.9086 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 1.2306 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 1.5307 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -1.6935 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0188 -0.2689 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -0.7443 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 0.6810 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 -2.1845 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -2.4881 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6256 -0.6104 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9445 1.1065 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4935 1.5404 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9882 2.3554 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6920 -0.0648 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9599 0.8134 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4792 1.6436 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 1.6693 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -3.0064 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.9745 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -1.5412 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 2.2057 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 2.2544 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 3.6560 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 1.6086 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 2.3317 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.9240 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 -0.7247 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4519 -2.2838 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 -1.5884 -0.2142 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 29 1 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 50 1 0 0 0 0 11 22 1 0 0 0 0 11 25 2 0 0 0 0 12 27 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 53 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DB12084 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPDCHTSXOPUOII-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(NC2=C(C)N=C(C=C2)S(C)(=O)=O)N=CN=C1OC1CCN(CC1)C(=O)OC(C)C > InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25) > WPDCHTSXOPUOII-UHFFFAOYSA-N > C21H29N5O6S > 479.55 > 479.183854848 > 9 > 62 > 49.486200466178516 > 1 > 1 > 0 > 1 > propan-2-yl 4-({6-[(6-methanesulfonyl-2-methylpyridin-3-yl)amino]-5-methoxypyrimidin-4-yl}oxy)piperidine-1-carboxylate > 2.05 > 1.3580721543333336 > -3.91 > 1 > 3 > 0 > 19.507049227771336 > 12.11854511010813 > 3.5778351012303355 > 132.84 > 122.02689999999998 > 8 > 1 > 5.90e-02 g/l > isopropyl 4-({6-[(6-methanesulfonyl-2-methylpyridin-3-yl)amino]-5-methoxypyrimidin-4-yl}oxy)piperidine-1-carboxylate > 0 $$$$