5282340 -OEChem-09272318353D 61 64 0 1 0 0 0 0 0999 V2000 1.7479 -2.5318 1.9474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -2.4701 -1.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 4.4025 -1.2890 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -0.1560 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -0.4518 -0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -0.5298 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 -1.7422 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -3.1143 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -2.6494 3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -0.5683 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 0.3172 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0780 1.5241 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.5994 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -1.0299 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 2.4183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 1.7025 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 3.5293 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 2.8135 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 3.7268 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -0.0077 -2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -1.3563 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -2.4578 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 4.9156 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -1.0640 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -3.5372 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 0.4757 -3.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -0.2718 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -1.5466 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.0361 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -1.2388 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.4475 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 0.8845 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2273 1.0246 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 -1.5313 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -3.2402 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -3.8453 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 -2.4506 3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 -3.0734 3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 0.0178 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -0.9302 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 0.7057 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7064 -0.1021 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -1.6519 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 2.2930 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 1.0368 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 2.9559 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 5.8230 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 4.8276 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 5.0241 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -3.1201 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -4.2580 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -4.0914 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.9047 -4.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.1102 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -1.6117 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 1.9169 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 0.8906 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 0.5056 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 1.9080 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 0.9305 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 1.1465 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 20 26 3 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > DB18518 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEAKXXNRGSLYTQ-DEOSSOPVSA-N/SDF?record_type=3d > COC1=CC(Cl)=C(C=C1C)C1=C(C)SC(=N1)N(CC#C)[C@@H](CC1CC1)C1=CC=C(C)C(F)=C1 > InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1 > IEAKXXNRGSLYTQ-DEOSSOPVSA-N > C27H28ClFN2OS > 483.04 > 482.1594906 > 3 > 61 > 1.0000068407923133 > 52.38970260652924 > 1 > 0 > 0 > 0 > 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-(prop-2-yn-1-yl)-1,3-thiazol-2-amine > 8.878702524333335 > 1 > 0 > 4 > 0 > 5.1236411602468035 > 25.36 > 135.03859999999995 > 8 > 0 > C27H28ClFN2OS > 1 $$$$