3001322 -OEChem-09061800583D 85 89 0 1 0 0 0 0 0999 V2000 -6.7088 0.8424 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -1.9548 3.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 0.0936 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -1.4194 -0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 4.6944 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 4.0605 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -1.5236 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -2.7738 1.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -0.3124 1.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -1.8012 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -0.9714 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -3.3050 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 0.5653 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3928 2.7310 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4852 1.5311 1.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3492 -1.4063 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -1.3503 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 -3.6026 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -0.3078 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 3.7458 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7681 3.3889 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -2.4214 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 4.9801 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6919 4.6237 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 5.6261 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -3.1016 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -2.1102 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -3.0302 -3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -2.6543 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.6582 -4.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -2.8937 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -1.9998 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -2.4789 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -1.5850 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -1.8246 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 -0.1441 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 0.0641 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 0.9318 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 1.3483 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 2.2159 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 2.4243 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8496 3.7631 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -1.0866 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 0.0993 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -3.6729 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -3.9118 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 1.1109 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 2.4139 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 1.8806 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -1.0833 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -0.7332 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -4.6626 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -3.4736 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 4.0603 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 3.2986 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 2.6935 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1758 3.6774 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 0.0000 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -2.2794 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -3.4682 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 5.7083 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 4.6963 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 4.3194 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 5.1023 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5849 6.4655 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 6.0393 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -2.6922 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -4.1904 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -2.2301 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -1.0638 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 1.3030 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -2.9648 -4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -4.0709 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.7398 -4.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -3.3278 -5.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -1.6324 -5.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -3.4119 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.8116 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 -2.6699 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -1.0984 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4556 -0.7708 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 0.8009 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3038 1.4895 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 3.0256 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 5.5936 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 71 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 42 1 0 0 0 0 5 85 1 0 0 0 0 6 42 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 34 2 0 0 0 0 32 78 1 0 0 0 0 33 35 2 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 80 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 81 1 0 0 0 0 38 40 2 0 0 0 0 38 82 1 0 0 0 0 39 41 2 0 0 0 0 39 83 1 0 0 0 0 40 41 1 0 0 0 0 40 84 1 0 0 0 0 41 42 1 0 0 0 0 M END > DB06497 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GWNOTCOIYUNTQP-FQLXRVMXSA-N/SDF?record_type=3d > [H][C@@]1(NC(=O)C2(CCN(CC3=CC=C(OC4=CC=C(C=C4)C(O)=O)C=C3)CC2)N(CCCC)C1=O)[C@H](O)C1CCCCC1 > InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1 > GWNOTCOIYUNTQP-FQLXRVMXSA-N > C33H43N3O6 > 577.722 > 577.315186117 > 6 > 85 > 63.4453864471893 > 1 > 3 > 0 > 0 > 4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid > 3.77 > 1.4777041859003766 > -4.39 > 1 > 5 > 0 > 11.067350591705273 > 4.298153986035105 > 7.944593514814473 > 119.41 > 159.43059999999997 > 10 > 0 > 2.33e-02 g/l > aplaviroc > 0 $$$$