54732242 -OEChem-10051722323D 76 83 0 1 0 0 0 0 0999 V2000 1.6292 -2.1171 -2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 1.9885 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -0.2881 -2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -4.8487 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.7198 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.7950 -1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.7711 0.4090 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5409 1.9966 -0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 1.4301 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -0.0282 -1.4191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -0.4169 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7956 0.7574 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9526 0.5982 1.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3041 -0.3555 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -0.6598 -1.8746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8341 -1.6913 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 0.8368 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -0.7472 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -0.2307 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -1.9109 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 0.9124 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 1.7446 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -2.6309 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -0.0832 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.5795 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 3.2271 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 2.3622 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -3.1921 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -3.9041 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -4.1849 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 1.0937 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 2.6398 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 3.5647 -1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 3.4892 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 1.6235 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 0.4074 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7087 -0.1583 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0618 0.3372 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4375 -1.2035 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1438 -0.2125 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5194 -1.7532 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8726 -1.2578 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 1.4322 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 0.5077 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -1.2413 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -0.2481 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 0.1204 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 1.8358 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -0.5721 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -1.0243 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 0.0325 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -1.2118 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 1.3885 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 -0.0647 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 1.3719 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 2.7093 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5239 2.4208 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4622 2.2111 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 3.6598 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7703 3.8634 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -3.4296 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -5.1741 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 -0.8051 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 2.2391 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -5.6698 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 4.0967 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 2.8860 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 4.1745 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 4.0886 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 3.0003 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 4.3196 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 1.1507 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -1.6156 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4191 0.1730 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0872 -2.5671 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7149 -1.6858 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 56 1 0 0 0 0 3 24 1 0 0 0 0 3 63 1 0 0 0 0 4 29 1 0 0 0 0 4 65 1 0 0 0 0 5 31 2 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 64 1 0 0 0 0 9 35 2 0 0 0 0 9 36 1 0 0 0 0 10 36 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 24 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > DB11691 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AXQACEQYCPKDMV-RZAWKFBISA-N/SDF?record_type=3d > [H][C@@]12OC3=C4C(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C1=NC(=NO1)C1=CC=CC=C1)=C2O)=CC=C3O > InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1 > AXQACEQYCPKDMV-RZAWKFBISA-N > C32H34N4O6 > 570.646 > 570.247834831 > 8 > 76 > 61.3439354628904 > 1 > 4 > 0 > 0 > (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraene-15-carboxamide > 3.14 > 2.4256560882356637 > -3.40 > 1 > 8 > 1 > 10.4436482239588 > 9.85641313843716 > 9.05279920654814 > 141.18 > 165.78439999999992 > 6 > 0 > 2.27e-01 g/l > (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),14-tetraene-15-carboxamide > 0 $$$$