60854 -OEChem-10051719103D 49 53 0 0 0 0 0 0 0999 V2000 -3.7598 -3.2474 0.7298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -1.2788 -0.2655 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1804 2.5521 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 -1.2915 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -0.8571 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.8078 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2498 0.4283 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -0.1382 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -1.5964 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -0.4220 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.9298 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -1.0283 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -0.8016 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -0.7560 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -0.5510 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 0.5296 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 0.9989 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 0.7689 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -0.0591 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 -1.6140 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 2.2855 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 0.3881 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6069 -1.3720 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 1.8213 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 1.8230 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 1.4831 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 2.9212 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 2.7510 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 0.0918 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 0.7594 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.7501 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -2.4606 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 0.4589 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -1.2256 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -2.8752 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.0654 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -0.1636 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.8895 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 0.0787 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -1.6343 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 1.5937 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 2.9474 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 2.7770 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 -2.1765 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0684 -0.1593 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 2.0011 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4928 1.3557 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 3.9162 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 3.6147 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 25 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 44 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB00246 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVWVFYHBGMAFLY-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 > InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) > MVWVFYHBGMAFLY-UHFFFAOYSA-N > C21H21ClN4OS > 412.936 > 412.112459711 > 4 > 49 > 0.5504238668549063 > 44.95709596111414 > 1 > 1 > 0 > 1 > 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one > 4.64 > 4.304046458666667 > -4.76 > 0 > 1 > 5 > 0 > 17.045017804258517 > 12.207718072306207 > 7.087852920368588 > 48.470000000000006 > 116.72480000000002 > 4 > 1 > 7.18e-03 g/l > biotin > 0 $$$$