10252810 -OEChem-10061700333D 61 65 0 1 0 0 0 0 0999 V2000 6.3596 -0.5509 0.2917 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 2.4061 -1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 0.2697 -2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 -0.3561 1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 -0.3842 -0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -2.7067 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -1.5918 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 -1.6296 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 1.8618 -0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0347 1.5348 0.7055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0918 2.8019 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 1.4165 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 2.5233 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 2.5082 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 0.5013 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 0.1631 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 -1.7619 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -2.7535 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -2.5972 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -2.8519 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -1.3439 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -3.0268 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -1.1840 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -2.9225 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -0.9784 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 0.4303 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 0.8296 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 1.4041 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 2.1579 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 2.7305 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.1002 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 2.2436 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 3.8367 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 2.7595 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 0.4427 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 1.4492 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 3.2941 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 1.5640 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 3.4837 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 2.3374 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -1.8968 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -1.9456 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 2.6106 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -2.6429 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -3.7724 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -3.3147 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -1.6020 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -3.8738 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -2.1750 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -0.6072 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -1.0914 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -4.0509 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -2.3539 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -0.1541 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -1.8186 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -3.1137 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -3.6878 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 1.1470 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 2.4515 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 3.4762 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 4.1349 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 43 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > DBMET01502 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXAWRAUHOFHYIX-UHFFFAOYSA-N/SDF?record_type=3d > OC12CCCCC1C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O > InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2 > HXAWRAUHOFHYIX-UHFFFAOYSA-N > C23H30N4O3S > 442.58 > 442.203862016 > 6 > 61 > 49.70799887302499 > 1 > 1 > 0 > 1 > 2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-3a-hydroxy-octahydro-1H-isoindole-1,3-dione > 3.20 > 2.988023921333333 > -4.01 > 1 > 5 > 1 > 18.56989229924557 > 12.33609451163862 > 7.729482251229767 > 76.98 > 121.69339999999998 > 6 > 1 > 4.35e-02 g/l > 2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-3a-hydroxy-tetrahydro-4H-isoindole-1,3-dione > 0 $$$$