71228883 -OEChem-05201910553D 61 66 0 0 0 0 0 0 0999 V2000 1.2877 2.2094 -2.9963 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 1.1939 -2.1341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 0.2373 3.2385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 3.0247 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 -2.6317 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 -0.2016 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8607 -1.4042 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 -0.5815 3.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 0.6999 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 -1.3410 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5989 -0.1886 -1.6576 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -3.8720 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -4.1682 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 -5.0217 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.5834 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 1.0298 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.8571 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -2.6292 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 1.1103 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 -1.3583 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 0.1332 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -0.9018 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -0.5983 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.3608 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 0.4199 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 0.2310 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 0.9211 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -0.0196 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -0.0616 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 0.8198 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9348 -0.6230 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8361 -0.7322 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5398 -0.9675 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 1.7154 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 1.2943 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 -0.8492 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 3.0855 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 2.6644 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 3.5599 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -4.1270 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -4.5957 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 -4.9393 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -6.0239 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -3.5080 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.1225 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 1.4756 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 1.7608 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 0.1409 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 3.2291 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.2398 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -1.7775 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 0.2373 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 1.1109 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -0.5349 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 0.2130 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 -0.9829 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5284 -1.4082 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 3.7978 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 3.0519 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 4.6266 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3211 -1.5527 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 36 1 0 0 0 0 7 61 1 0 0 0 0 8 36 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 23 2 0 0 0 0 11 21 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 44 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 29 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 2 0 0 0 0 37 58 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > DB15168 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KZSKGLFYQAYZCO-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC=NC(=C1)N1CC(O)(C1)C1=C(Cl)C=C(OCC2=C(ON=C2C2=C(Cl)C=CC=C2Cl)C2CC2)C=C1 > InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) > KZSKGLFYQAYZCO-UHFFFAOYSA-N > C28H22Cl3N3O5 > 586.85 > 585.0625039 > 7 > 61 > 56.81375477869177 > 1 > 2 > 0 > 0 > 2-[3-(2-chloro-4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}phenyl)-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid > 5.36 > 4.64550100973898 > -4.30 > 1 > 6 > 0 > 13.2541214987145 > 0.44528555541450676 > 8.141116836248697 > 108.92 > 148.43459999999996 > 7 > 0 > 2.95e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$