9831643 -OEChem-10122110573D 104109 0 1 0 0 0 0 0999 V2000 -6.6847 -0.6938 0.0081 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 0.4100 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 -1.2431 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -0.3863 -1.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.0751 -0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 0.3112 -0.0933 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0395 1.1724 2.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -5.1549 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6388 0.3780 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 1.7254 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 -0.6132 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 0.8877 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 2.1856 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2635 -0.0656 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5608 -0.1808 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 1.6725 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 0.9045 -0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1540 0.7505 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 2.6406 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 2.5583 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -0.2329 0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0720 -0.2634 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -1.6250 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -1.8957 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 3.4249 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 3.4388 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -0.1898 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 -1.4379 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 0.8337 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 4.3582 2.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 4.2939 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.7599 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -3.2198 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -1.5155 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 0.7562 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -4.0717 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 0.2533 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -0.5943 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -0.4184 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -4.3019 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2962 5.1358 3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 5.1636 -3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 0.2920 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 -0.5555 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.5026 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -0.1124 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -4.9169 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -6.5206 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9241 1.0516 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0050 -0.6329 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 1.6849 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 2.3857 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 -1.6165 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 -0.6213 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8257 0.1524 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7484 1.7904 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7093 3.1236 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 2.4340 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4531 0.1169 3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8965 -0.8272 2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 0.4890 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -1.1653 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 1.6458 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0938 1.2856 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 0.4067 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 3.3124 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 2.0672 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 1.9261 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6971 3.1392 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 0.0349 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4662 2.7758 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 4.0647 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 2.8635 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 4.1259 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -2.3049 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 1.7527 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 0.2927 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 3.7792 3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4688 5.0648 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 3.6507 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 4.9357 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -2.5940 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 -3.4238 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -2.4362 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 1.6177 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 0.5734 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -0.9631 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 -5.2958 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 5.7969 4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8422 5.7530 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0086 4.4597 4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 5.7682 -4.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 5.8431 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 4.5513 -3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 0.6382 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -0.8869 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -1.5441 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 0.1384 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -4.3557 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -4.3821 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -5.8555 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 -6.7292 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -6.7252 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -7.2445 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 77 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 36 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 12 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 13 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 14 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 22 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 25 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 26 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 70 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 31 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 34 1 0 0 0 0 28 75 1 0 0 0 0 29 35 2 0 0 0 0 29 76 1 0 0 0 0 30 41 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 42 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 36 2 0 0 0 0 32 82 1 0 0 0 0 33 40 2 0 0 0 0 33 83 1 0 0 0 0 34 39 2 0 0 0 0 34 84 1 0 0 0 0 35 39 1 0 0 0 0 35 85 1 0 0 0 0 36 40 1 0 0 0 0 37 43 1 0 0 0 0 37 86 1 0 0 0 0 38 44 2 0 0 0 0 38 87 1 0 0 0 0 39 45 1 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 46 2 0 0 0 0 43 95 1 0 0 0 0 44 46 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M CHG 1 6 1 M END > DB16226 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/STPKWKPURVSAJF-LJEWAXOPSA-N/SDF?record_type=3d > CCCCC1(CCCC)CS(=O)(=O)C2=CC=C(C=C2[C@H]([C@H]1O)C1=CC=C(OCC2=CC=C(C[N+]34CCN(CC3)CC4)C=C2)C=C1)N(C)C > InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1 > STPKWKPURVSAJF-LJEWAXOPSA-N > C40H56N3O4S > 674.96 > 674.398604889 > 6 > 104 > 1.0454341690191826 > 78.82996469696066 > 0 > 1 > 1 > 0 > 1-{[4-({4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]phenoxy}methyl)phenyl]methyl}-1,4-diazabicyclo[2.2.2]octan-1-ium > 3.96 > 2.7026213071949226 > -7.47 > 1 > 1 > 6 > 1 > 16.77817785530285 > 14.148268691774655 > 5.677562322839754 > 70.08000000000001 > 209.0898 > 13 > 0 > 2.39e-05 g/l > 1-[(4-{4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenoxymethyl}phenyl)methyl]-1,4-diazabicyclo[2.2.2]octan-1-ium chloride > 0 $$$$