213046 -OEChem-01311916423D 71 77 0 1 0 0 0 0 0999 V2000 8.0833 0.1222 -0.9898 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 1.3063 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -0.7080 -1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 0.1678 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -1.5476 -0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -0.7544 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.8071 -1.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 2.3597 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3732 1.3874 -1.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8877 0.9218 0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9030 0.2525 -0.6562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7416 2.6317 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 2.3150 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8669 1.6437 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 0.8345 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 -0.1747 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -0.0852 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -1.5861 0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4899 -1.8840 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7149 -2.2372 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -3.3979 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -3.7352 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 -1.3217 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -4.0269 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -1.0699 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -0.8780 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.3489 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 -1.1329 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.2306 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 0.9954 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 1.3323 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 1.8514 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8469 2.4859 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 3.0037 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 3.3148 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0929 3.0909 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 1.2359 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 0.4066 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -0.6270 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 2.6250 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 3.5669 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2664 3.3269 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4367 1.7541 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4605 0.7242 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2901 2.3281 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.4040 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 0.3926 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -2.0466 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -1.4125 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 -2.0971 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 -1.7586 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -3.6122 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -3.8912 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -4.1480 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -4.2382 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -0.2485 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -1.8089 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -5.1105 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -3.6403 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -1.5844 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 0.0062 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 0.2027 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -1.2587 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -2.4294 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 -0.9300 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 -0.6041 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -2.2005 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 1.6511 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 2.7332 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 3.6630 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 4.2146 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > DB08815 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PQXKDMSYBGKCJA-CVTJIBDQSA-N/SDF?record_type=3d > [H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O > InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1 > PQXKDMSYBGKCJA-CVTJIBDQSA-N > C28H36N4O2S > 492.676 > 492.255897106 > 5 > 71 > 56.258770647832364 > 1 > 0 > 0 > 0 > (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione > 5.25 > 4.556549749333332 > -4.80 > 0 > 7 > 1 > 8.496545558673262 > 56.75000000000001 > 139.33039999999997 > 5 > 1 > 7.89e-03 g/l > (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione > 0 $$$$