11237985 -OEChem-01021810143D 78 81 0 1 0 0 0 0 0999 V2000 7.8080 2.9492 -0.8055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -0.5233 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 1.5137 -0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6741 -1.6628 1.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 1.0940 2.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -1.9159 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 2.5836 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 -1.9717 -0.0582 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5281 0.1516 0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6045 0.1203 -1.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 1.7703 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 0.7212 0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5502 3.0671 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 2.0568 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 1.2194 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.4965 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 2.5487 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 0.2354 1.0187 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1362 0.4323 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0641 -0.8335 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -1.0135 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -2.2391 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -1.6431 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -3.1636 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -2.8652 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -3.1153 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 -2.9424 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -3.0019 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 0.5953 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 2.7680 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 0.4638 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4058 -0.7852 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 1.6094 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -0.8886 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 1.5058 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3754 0.2568 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -2.5942 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 1.4235 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 0.6067 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 3.8578 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 2.9159 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3042 2.8189 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 1.1545 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 1.2282 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 0.5370 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 3.5364 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 4.5197 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 3.5472 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 1.9017 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 1.0932 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 0.6544 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -1.0447 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -0.6175 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -0.8179 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -1.2395 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -3.0618 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -2.5510 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -4.0574 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -3.3161 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 -2.8587 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 -3.7519 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -2.2944 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -4.0374 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -3.8355 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -2.0777 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -3.8617 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -2.1013 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -0.2752 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.8526 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.9380 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 3.5504 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 2.5821 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -1.8655 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -2.9526 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -1.9389 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 -3.4555 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -0.7935 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1628 0.9403 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 29 2 0 0 0 0 6 32 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 9 68 1 0 0 0 0 10 36 1 0 0 0 0 10 77 1 0 0 0 0 10 78 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 24 26 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 28 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 31 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > DB05542 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGDDOIZXGFJDRC-VJTSUQJLSA-N/SDF?record_type=3d > CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)C1=C(OC)C=C(N)C(Cl)=C1 > InChI=1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/t22-,24+,25+/m1/s1 > VGDDOIZXGFJDRC-VJTSUQJLSA-N > C27H41ClN4O5 > 537.1 > 536.2765481 > 7 > 78 > 59.37236791801329 > 0 > 2 > 0 > 0 > (3R)-1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-3-methoxypiperidin-1-yl]hexanoate > 3.02 > 2.0589852203333328 > -3.91 > 1 > 4 > 2 > 18.76889254673936 > 14.575679502559325 > 9.261965018943739 > 106.36 > 144.78129999999996 > 12 > 0 > 6.58e-02 g/l > (3R)-1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-(4-amino-5-chloro-2-methoxybenzamido)-3-methoxypiperidin-1-yl]hexanoate > 0 $$$$