Mrv1652302241718332D 64 68 0 0 1 0 999 V2000 -1.4865 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -1.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -2.5765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6546 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -2.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -3.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -3.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -2.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -2.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7535 -1.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1378 -1.0464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2821 -0.2214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2056 0.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9165 1.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4360 2.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7971 2.5923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0440 2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 3.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 1.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 1.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -1.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 0.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 0.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 0.7293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1211 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 -1.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -3.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -3.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1470 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 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 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 4 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 44 48 1 0 0 0 0 26 49 1 0 0 0 0 22 50 1 1 0 0 0 21 51 1 1 0 0 0 20 52 1 6 0 0 0 19 53 1 6 0 0 0 18 54 1 6 0 0 0 17 55 1 1 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 16 59 1 1 0 0 0 15 60 1 6 0 0 0 60 61 1 0 0 0 0 9 62 1 6 0 0 0 3 63 1 0 0 0 0 M END > DBSALT002329 > drugbank > Cl.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)C(\C=N\N1CCN(CC1)C1CCCC1)=C(O)C4=C3C2=O > InChI=1S/C47H64N4O12.ClH/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53;/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59);1H/b13-12-,22-17-,25-14-,48-23+;/t24-,26+,27+,28+,33-,38-,39+,43+,47-;/m0./s1 > YAXMCEWRTZAGIM-ZYFLDTFVSA-N > C47H65ClN4O12 > 913.5 > 912.4287512 > 14 > 129 > 94.72762900051418 > 0 > 6 > 0 > 0 > (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate hydrochloride > 4.83 > 3.6987988096737143 > -4.61 > 1 > 6 > 0 > 8.477476749356518 > 6.99356324005494 > 7.880470560665692 > 220.14999999999995 > 241.99600000000007 > 6 > 0 > 2.13e-02 g/l > (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate hydrochloride > 0 > DBSALT002329 > Rifapentine hydrochloride > DB01201 > Rifapentine > 127923-87-9 > 5915QBW8LA $$$$