31101 -OEChem-03072012193D 83 89 0 1 0 0 0 0 0999 V2000 8.9533 -1.5581 1.4974 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 0.8301 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 1.2844 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -2.5123 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.6212 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 0.4242 -1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -0.3502 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 1.8333 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.8656 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -2.3897 -0.0001 N 0 0 1 0 0 0 0 0 0 0 0 0 8.0429 1.1052 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 1.9129 -0.3634 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4644 0.9554 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2230 -0.5831 0.9779 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2708 3.4063 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 -0.5582 -1.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2870 3.1320 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 4.0332 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -1.3051 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 0.6749 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -1.2198 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -0.8852 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -2.5308 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.4835 -3.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -2.3731 -2.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -0.3452 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.8070 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2358 -1.3199 -0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9591 -2.0820 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -3.5800 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -2.2469 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 0.1163 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 0.3211 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -1.5612 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 1.2486 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -0.3853 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 0.8837 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -3.7085 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 1.8083 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -0.2266 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 2.5983 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 3.1572 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 3.5306 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 1.6111 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 -1.2517 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 3.7111 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 3.6927 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3742 3.0595 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 3.4600 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6012 5.0788 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 3.9826 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -1.4359 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -0.5177 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -0.3110 -3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -1.6299 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 0.5439 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 -2.9414 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -1.0118 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -0.7202 -4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.5924 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -3.0067 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -2.5381 -4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -2.7395 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.9966 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -1.3926 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -2.9018 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.9950 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -3.2349 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 -3.9880 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -4.4284 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 -2.5050 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -3.0347 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 -1.2287 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.3191 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -2.4468 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -1.7377 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -3.7204 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -4.0402 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -4.4671 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 2.9447 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 1.5068 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 3.8853 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 4.5727 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 56 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 81 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 21 23 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 25 1 0 0 0 0 22 54 1 0 0 0 0 23 30 1 0 0 0 0 23 31 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 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 37 2 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 40 2 0 0 0 0 37 39 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 42 2 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > DB01200 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OZVBMTJYIDMWIL-AYFBDAFISA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C > InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 > OZVBMTJYIDMWIL-AYFBDAFISA-N > C32H40BrN5O5 > 654.595 > 653.221282062 > 6 > 83 > 0.3389555539244607 > 66.44438642384466 > 1 > 3 > 0 > 0 > (4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide > 3.20 > 3.8871678083333325 > -3.88 > 0 > 1 > 7 > 0 > 11.518659450567023 > 9.688519391868914 > 6.71393280558073 > 118.20999999999998 > 165.51239999999999 > 5 > 0 > 8.58e-02 g/l > lugol's iodine > 0 $$$$