25195495 -OEChem-05201910293D 58 62 0 1 0 0 0 0 0999 V2000 1.7507 2.4690 2.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 1.4160 -1.8686 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -0.3399 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.9934 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 2.6596 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.9366 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.0789 -1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.7284 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -3.0340 -0.7275 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2315 -4.3053 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -4.6899 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 -3.5168 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -2.2656 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -3.2840 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -0.6410 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 0.4712 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -1.5184 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 1.3094 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 -0.2777 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 1.7600 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 1.3372 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 0.6951 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 -0.0575 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 1.8361 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 2.3297 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 0.2310 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 2.4700 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 0.8453 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 1.1027 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 2.0831 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 2.0506 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 0.2576 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 2.4966 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 1.3904 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -2.7195 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -4.1331 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -5.1398 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -5.5491 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -4.9997 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -3.7814 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.3059 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.4041 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -1.4442 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.7010 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -4.0052 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -1.6273 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -0.7915 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 2.4080 4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 3.3244 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 1.6935 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.6598 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 3.3405 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.1680 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 1.2440 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 2.9846 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 2.5902 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.6032 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 3.3775 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 34 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 46 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 32 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB14822 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZJXIUGNEAIHSBI-IBGZPJMESA-N/SDF?record_type=3d > CC1=NC(C(=O)N2CCCC[C@H]2CNC(=O)C2=CC=CC3=C2C=CO3)=C(S1)C1=CC=C(F)C=C1 > InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1 > ZJXIUGNEAIHSBI-IBGZPJMESA-N > C26H24FN3O3S > 477.55 > 477.152240982 > 3 > 58 > 49.12115073443508 > 1 > 1 > 0 > 1 > N-{[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl}-1-benzofuran-4-carboxamide > 4.64 > 4.170873298333334 > -4.61 > 0 > 5 > 0 > 14.995609633539202 > 0.4515815409450944 > 75.44 > 128.061 > 5 > 1 > 1.17e-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 $$$$