Mrv1909 05201915002D 60 65 0 0 1 0 999 V2000 5.3507 4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 3.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 3.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9736 2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 0.6842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6665 0.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7067 -0.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9077 -1.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -3.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 -3.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -4.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -4.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -4.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 -5.5728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -5.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6157 -4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -6.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -6.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 -7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 -7.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 -7.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -2.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -2.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -2.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -3.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -1.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 0.5614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8980 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 1.3644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6415 1.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 2.0873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 2.6810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5959 3.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 3.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4923 3.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 3.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4954 4.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 3.3424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5340 4.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -0.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 30 1 0 0 0 0 17 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 42 40 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 3 1 0 0 0 0 52 53 1 6 0 0 0 31 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 14 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 10 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > DB15213 > drugbank > CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(CC4)C4CCCC4)=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](O)[C@@H]1C)C(O)=C2C(O)=C3C > InChI=1S/C45H62N4O11/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-49-19-17-48(18-20-49)29-14-9-10-15-29)40(54)32-33(41(35)55)39(53)28(6)42-34(32)43(56)45(7,60-42)59-21-16-31(58-8)25(3)37(51)27(5)38(52)26(4)36(23)50/h11-13,16,21-23,25-27,29,31,36-38,50-55H,9-10,14-15,17-20H2,1-8H3,(H,47,57)/b12-11-,21-16-,24-13-,46-22+/t23-,25+,26+,27-,31-,36-,37+,38+,45-/m0/s1 > LPUNEQQTZOWCNO-WEOUFWGLSA-N > C45H62N4O11 > 835.008 > 834.441508832 > 14 > 122 > 90.36466405029967 > 0 > 7 > 0 > 0 > (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-26-[(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione > 4.38 > 3.25767339849285 > -4.35 > 0 > 6 > 0 > 8.477476729223968 > 6.993563239170599 > 7.880470554734045 > 214.07999999999996 > 232.8445000000001 > 4 > 0 > 3.77e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15213 > investigational > 25-desacetylrifapentine > 25-DESACETYL RIFAPENTINE $$$$