9871074 -OEChem-10061700033D 66 69 0 1 0 0 0 0 0999 V2000 -0.2575 -3.9654 0.1185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1310 2.2843 0.7249 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -1.6017 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 2.1235 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 2.0223 1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.1408 -0.8004 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1723 -0.6878 0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -1.7871 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1227 3.0065 -0.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.6711 -1.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4148 -0.2817 1.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6444 -0.6265 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -0.2912 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.3650 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -2.1820 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 1.2024 1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -1.2635 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 0.3447 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -1.4967 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 -0.4705 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.6564 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -2.6909 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 -0.3090 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2072 1.6422 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 -1.8634 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 -2.8978 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 0.1456 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 -0.5769 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 0.3484 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 2.2996 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0832 1.6527 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5427 -2.8251 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 1.4701 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 2.2088 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 3.1407 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3227 3.7589 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -0.1654 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.8450 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -1.7117 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -0.1680 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.7967 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.7196 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -1.4334 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -0.0044 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -2.4541 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -2.4845 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -2.7772 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 1.4845 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 1.4169 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.8497 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 0.4577 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -1.3308 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 2.1562 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -3.8254 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -0.3338 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3891 -0.1561 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 3.3154 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6108 -3.7179 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -2.4909 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -3.0267 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 2.6500 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 4.2055 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 2.7112 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1074 3.5893 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0779 4.8245 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 3.4369 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 33 2 0 0 0 0 5 34 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB05412 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMELOYOKMZBMRB-DLBZAZTESA-N/SDF?record_type=3d > [H][C@]1(C)CN(C(=O)C2=C(Cl)C=C3N(C)C=C(C(=O)C(=O)N(C)C)C3=C2)[C@]([H])(C)CN1CC1=CC=C(F)C=C1 > InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1 > ZMELOYOKMZBMRB-DLBZAZTESA-N > C27H30ClFN4O3 > 513.004 > 512.199046758 > 4 > 66 > 0.2359516794539381 > 54.446092837016586 > 1 > 0 > 0 > 0 > 2-{6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methyl-1H-indol-3-yl}-N,N-dimethyl-2-oxoacetamide > 3.78 > 3.90281684 > -4.94 > 0 > 0 > 4 > 0 > 6.489702248037929 > 65.86 > 139.24779999999998 > 5 > 0 > 5.86e-03 g/l > biotin > 0 $$$$