115368 -OEChem-10051722053D 60 64 0 1 0 0 0 0 0999 V2000 7.8507 -1.2048 -0.1459 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -1.9253 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 2.5453 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 0.2265 1.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -1.4364 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.1594 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 -1.8938 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9731 0.0669 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4740 1.4071 0.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0175 -0.6591 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 1.4621 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 -0.6026 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 0.8337 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 -0.7105 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 1.5089 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -0.0906 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.3982 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.7564 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -1.0893 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.3076 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -1.8333 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -0.6660 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -2.2431 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -0.9207 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 0.4318 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 0.4302 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2488 1.6746 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0635 1.6163 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 2.8624 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 2.8312 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3922 0.2289 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 2.2239 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1090 -1.7056 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9938 -0.1926 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 2.5067 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 0.9555 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 -1.2021 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5813 -1.0462 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 0.8525 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4388 1.4227 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 0.7593 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -0.9572 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -1.2283 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 0.4664 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.6072 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 0.1109 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.2435 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -1.9419 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.0312 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.5777 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -1.0131 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -2.6876 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 0.2002 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -1.4551 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -3.1506 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -2.4784 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 1.7360 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1478 1.5973 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 3.8169 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 3.7631 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 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 39 1 0 0 0 0 13 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DB08922 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBVFZWUMDDXLLG-HDICACEKSA-N/SDF?record_type=3d > [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O > InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+ > FBVFZWUMDDXLLG-HDICACEKSA-N > C23H30N4O2S > 426.58 > 426.208947396 > 5 > 60 > 48.387715366871454 > 1 > 0 > 0 > 1 > (3aR,7aS)-2-{4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl}-octahydro-1H-isoindole-1,3-dione > 3.94 > 3.7354490443333335 > -4.13 > 1 > 5 > 1 > 7.7294929975599675 > 56.75000000000001 > 120.29339999999998 > 6 > 1 > 3.17e-02 g/l > perospirone > 0 $$$$