Mrv1909 01142022502D 68 74 0 0 0 0 999 V2000 -3.5653 -0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -0.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -1.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -1.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 1.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 1.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -3.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 2.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 2.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 3.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 2.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 3.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -1.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 0.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -3.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -4.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -1.4912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0229 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -2.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -2.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 0.5770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4284 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 1.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -4.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 0.9885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5653 1.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7313 3.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 2.3940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2852 -4.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 3.2511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1597 3.6738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7198 3.6738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6679 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 3.2511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0052 -4.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 39 1 0 0 0 0 4 23 2 0 0 0 0 5 26 1 0 0 0 0 6 28 2 0 0 0 0 7 33 1 0 0 0 0 8 37 2 0 0 0 0 44 9 1 6 0 0 0 9 59 1 0 0 0 0 50 10 1 1 0 0 0 10 62 1 0 0 0 0 56 11 1 6 0 0 0 60 12 1 6 0 0 0 13 62 2 0 0 0 0 14 22 2 0 0 0 0 14 30 1 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 16 36 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 32 1 6 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 35 2 0 0 0 0 33 38 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 37 40 1 0 0 0 0 39 41 2 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 41 44 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 45 51 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 6 0 0 0 50 52 1 0 0 0 0 51 55 2 0 0 0 0 52 56 1 0 0 0 0 52 63 1 1 0 0 0 53 61 1 0 0 0 0 55 58 1 0 0 0 0 56 57 1 0 0 0 0 57 60 1 0 0 0 0 57 64 1 6 0 0 0 58 60 1 0 0 0 0 58 65 1 1 0 0 0 61 66 1 0 0 0 0 61 67 1 0 0 0 0 62 68 1 0 0 0 0 M END > DB04934 > drugbank > CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1OC5=CC(=CC(O)=C5N=C1C4=C3C2=O)N1CCN(CC(C)C)CC1 > InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1 > UEFHFKKWYKVLDC-HTQYORAHSA-N > C51H64N4O13 > 941.088 > 940.446988137 > 15 > 132 > -1.0113645753428973 > 99.77553742067727 > 0 > 5 > 0 > 0 > (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^{4,7}.0^{5,36}.0^{26,35}.0^{28,33}]octatriaconta-1,3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl acetate > 5.16 > 4.476817672610433 > -4.91 > 1 > -1 > 7 > -1 > 5.137267830474128 > 4.521384612453872 > 8.63485760087489 > 226.22 > 260.8358 > 6 > 0 > 1.16e-02 g/l > olcegepant > 0 > DB04934 > investigational > Rifalazil > 3'-hydroxy-5'-(4-isobutyl-1-piperazinyl)benzoxazinorifamycin; Rifalazil; Rifalazilo; Rifalazilum $$$$