213039 -OEChem-03022010453D 75 78 0 1 0 0 0 0 0999 V2000 -3.9813 -0.3289 -1.2954 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 3.4750 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 3.0535 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 0.8137 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 0.8949 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -0.4208 -1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -1.6410 -1.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.1392 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.2047 -0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 0.8497 -1.2863 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.8781 -0.2538 4.3659 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 1.4681 1.2273 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1730 2.9433 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7750 1.1306 -0.0755 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9735 0.8318 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 2.4368 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 1.7546 2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 -1.0108 -1.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5456 -0.1549 -1.8661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8329 0.0187 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 0.4481 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -2.2235 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 2.2411 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 3.2728 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -3.2919 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -0.3057 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 3.1774 -3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 4.6986 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -4.3252 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -3.2466 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.5629 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -1.1570 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -5.3132 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -4.2346 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -5.2679 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0087 0.5802 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 -1.1397 2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 -0.2711 3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 1.3180 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 3.5032 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3112 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 0.8497 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 -0.2069 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 2.5785 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 2.5412 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.8144 4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 1.4355 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -1.3676 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -0.7801 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 1.2946 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.2663 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.2121 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -1.9154 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -2.6809 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 2.3614 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 2.4344 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 3.0839 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 1.4298 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.1775 -3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 3.8832 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 3.4169 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 5.4149 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 4.9890 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 4.7851 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -4.3701 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -2.4480 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 1.2356 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -1.8421 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -6.1173 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -4.1991 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 1.2619 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -1.8079 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -6.0369 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4582 -0.8703 5.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 0.3762 4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 1 26 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 17 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 58 1 0 0 0 0 6 20 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 52 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 38 1 0 0 0 0 11 74 1 0 0 0 0 11 75 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 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 22 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 2 0 0 0 0 30 66 1 0 0 0 0 31 36 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 M END > DB01264 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CJBJHOAVZSMMDJ-HEXNFIEUSA-N/SDF?record_type=3d > [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1 > InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 > CJBJHOAVZSMMDJ-HEXNFIEUSA-N > C27H37N3O7S > 547.664 > 547.235221243 > 7 > 75 > 2.4022132210879294e-05 > 57.486251305591125 > 0 > 3 > 0 > 0 > (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate > 1.76 > 2.8168176063333332 > -3.91 > 1 > 0 > 4 > 0 > 14.23135852263432 > 13.588299257233066 > 2.3863099633984333 > 140.42 > 142.3406 > 11 > 0 > 6.68e-02 g/l > 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate > 0 $$$$