69619483 -OEChem-11182219003D 74 78 0 1 0 0 0 0 0999 V2000 5.1267 1.0452 1.1934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 3.1627 -3.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 4.4620 2.3553 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -2.6025 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -0.0725 3.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -4.4146 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 0.7652 -3.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.5509 2.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.1696 0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -2.8556 1.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 0.8179 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -1.5920 1.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2849 -2.1421 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -1.9715 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -2.6992 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 0.5869 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -0.7468 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -2.7107 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 1.8162 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -1.6882 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -3.4343 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0093 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -3.3528 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -0.4533 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -2.7089 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -1.2079 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -0.2499 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 3.1178 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 0.8177 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -0.6057 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 1.0128 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 -0.5209 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 -0.3362 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 4.4109 2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 5.2412 2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 2.1983 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 1.9360 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 0.5126 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.8412 -2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 1.7836 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 2.0880 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -0.5394 -3.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 -1.0912 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -1.8251 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -2.8527 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.2908 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -3.4504 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 0.2913 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 0.8360 3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -3.0983 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -3.5758 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 2.0592 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 1.5778 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -1.4686 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -2.1528 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -2.0312 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 -3.1573 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -4.4387 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -3.1212 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.9783 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 2.3098 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -1.5843 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 -0.8617 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 1.5570 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.3282 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 4.7157 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 6.2680 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 3.1694 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 2.9280 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 0.3804 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 2.9938 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.4140 -4.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.1184 -4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -1.0657 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 40 1 0 0 0 0 3 22 1 0 0 0 0 3 35 1 0 0 0 0 4 13 2 0 0 0 0 5 17 2 0 0 0 0 6 21 2 0 0 0 0 7 39 1 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 56 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 64 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 37 1 0 0 0 0 30 38 2 0 0 0 0 30 62 1 0 0 0 0 31 36 1 0 0 0 0 32 63 1 0 0 0 0 33 39 2 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 41 2 0 0 0 0 36 68 1 0 0 0 0 37 40 2 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > DB17142 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XLXXBYJYWULGGD-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC2=C(NC=C2CCNC(=O)CC2N(CCC3=CC=CS3)C(=O)CN(CCC3=CC=C(Cl)C=C3Cl)C2=O)C=C1 > InChI=1S/C31H32Cl2N4O4S/c1-41-23-6-7-27-25(16-23)21(18-35-27)8-11-34-29(38)17-28-31(40)36(12-9-20-4-5-22(32)15-26(20)33)19-30(39)37(28)13-10-24-3-2-14-42-24/h2-7,14-16,18,28,35H,8-13,17,19H2,1H3,(H,34,38) > XLXXBYJYWULGGD-UHFFFAOYSA-N > C31H32Cl2N4O4S > 627.58 > 626.1521321 > 4 > 74 > 0.008203956482675703 > 66.08823792397774 > 0 > 2 > 0 > 0 > 2-{4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[2-(thiophen-2-yl)ethyl]piperazin-2-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide > 5.31 > 4.681935856333333 > -6.18 > 1 > 0 > 5 > 0 > 16.507808945270497 > 15.314811876389125 > -2.0803951434482584 > 94.74000000000001 > 164.91099999999994 > 12 > 0 > 4.16e-04 g/l > 2-{4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[2-(thiophen-2-yl)ethyl]piperazin-2-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide > 0 $$$$