54706138 -OEChem-04081901543D 86 90 0 1 0 0 0 0 0999 V2000 -1.7417 -2.4443 -2.7279 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -1.7586 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -1.8273 1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 0.8825 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -2.5284 -0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -1.1339 -2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2448 1.6571 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -2.0626 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -1.6016 1.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -1.9241 -2.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 0.3770 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5164 -0.4383 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 3.3681 -0.7768 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -1.5820 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -0.8142 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 -0.6581 1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5751 -0.4378 -0.1252 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5595 -1.4514 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3038 -1.5025 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7970 0.5256 2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -1.3980 3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0068 -1.5360 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0365 1.8336 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -2.3451 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 3.1584 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -2.2830 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 -2.2239 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -2.0943 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0155 4.3669 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -2.0342 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -1.9565 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 4.6922 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 5.3373 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -1.7587 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 5.2063 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -1.7508 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.9189 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -0.5228 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 -0.4953 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 0.7184 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 0.7437 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 -1.6839 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 2.0519 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1737 -0.4448 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 -1.6587 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 2.5407 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8198 3.2954 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 3.7666 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2394 3.7482 3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3687 0.1994 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -0.5837 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 -2.4501 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 -0.5445 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.9988 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 1.2374 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 0.3751 3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 -0.7760 4.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 -2.4150 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 -1.4820 4.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 -1.1165 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5831 -2.4435 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1895 -1.2574 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -0.7524 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -2.2962 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 2.6546 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0809 4.5364 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.9485 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1239 6.3913 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 5.0333 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 4.7103 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 6.2828 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -2.0279 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 -1.4415 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 1.6442 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -2.6495 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1336 1.9502 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 2.8081 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 -2.5925 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 2.2328 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 -1.3508 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 4.8413 3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5359 3.3824 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2345 3.3729 3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 3.2669 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 4.8458 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 3.6033 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 23 2 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 34 1 0 0 0 0 9 73 1 0 0 0 0 10 37 2 0 0 0 0 11 38 2 0 0 0 0 12 44 1 0 0 0 0 12 80 1 0 0 0 0 13 25 1 0 0 0 0 13 32 1 0 0 0 0 13 65 1 0 0 0 0 14 36 1 0 0 0 0 14 38 1 0 0 0 0 14 72 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 42 45 2 0 0 0 0 42 75 1 0 0 0 0 43 46 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 45 1 0 0 0 0 45 78 1 0 0 0 0 46 47 2 0 0 0 0 46 79 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 49 81 1 0 0 0 0 49 82 1 0 0 0 0 49 83 1 0 0 0 0 M END > DB03966 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FJAQNRBDVKIIKK-LFLQOBSNSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=C(Cl)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)OC1(C)C > InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1 > FJAQNRBDVKIIKK-LFLQOBSNSA-N > C35H37ClN2O11 > 697.128 > 696.208587743 > 9 > 86 > 72.30478851082665 > 1 > 5 > 0 > 0 > (3R,4S,5R,6S)-6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate > 5.00 > 4.941600984333333 > -5.33 > 1 > 5 > -1 > 8.243587475723201 > 5.151451706121189 > -3.9299605345660744 > 185.86999999999998 > 179.78760000000005 > 10 > 0 > 3.28e-03 g/l > seocalcitol > 0 $$$$