Mrv1909 04102018392D 62 67 0 0 0 0 999 V2000 2.9277 -1.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -3.1438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -3.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 -4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -3.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8254 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -0.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 1.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0202 0.8722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 2.0822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0202 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 3.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5240 2.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5761 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 0.8634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3351 2.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7446 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 -1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 2.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7456 -0.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.4747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0202 3.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 2.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 3.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3093 2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 1.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 3.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 1.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -2.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 4.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 3.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 3.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 3.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 4.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 0 0 0 2 1 1 0 0 0 0 4 8 1 0 0 0 0 2 3 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 61 17 1 0 0 0 0 28 25 1 0 0 0 0 29 16 1 0 0 0 0 30 37 1 0 0 0 0 31 27 1 0 0 0 0 32 26 1 0 0 0 0 15 33 1 1 0 0 0 22 34 1 1 0 0 0 35 33 1 0 0 0 0 36 35 2 0 0 0 0 37 36 1 0 0 0 0 38 40 1 0 0 0 0 39 20 2 0 0 0 0 40 32 2 0 0 0 0 41 26 2 0 0 0 0 42 43 1 0 0 0 0 43 38 2 0 0 0 0 44 19 1 0 0 0 0 28 45 1 6 0 0 0 46 29 2 0 0 0 0 31 47 1 6 0 0 0 15 48 1 6 0 0 0 49 21 1 0 0 0 0 25 50 1 1 0 0 0 27 51 1 6 0 0 0 37 52 1 6 0 0 0 30 53 1 6 0 0 0 54 32 1 0 0 0 0 42 55 1 1 0 0 0 56 52 1 0 0 0 0 15 18 1 0 0 0 0 19 16 1 0 0 0 0 24 29 1 0 0 0 0 31 42 1 0 0 0 0 34 57 1 0 0 0 0 14 13 2 0 0 0 0 57 58 2 0 0 0 0 15 20 1 0 0 0 0 57 59 1 0 0 0 0 60 61 1 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 61 3 2 0 0 0 0 19 21 2 0 0 0 0 60 1 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 60 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 28 1 0 0 0 0 55 62 1 0 0 0 0 M END > DBMET00722 > drugbank > CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21 > InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b13-11+,19-14+,23-12-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1 > PANFHCPHSZTZMK-HWOJVXRRSA-N > C46H62N4O12 > 863.018 > 862.436423452 > 14 > 124 > 0.4541707162799865 > 92.55558641951635 > 0 > 6 > 0 > 0 > (7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17-trihydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaen-13-yl acetate > 3.40 > 2.260005910236188 > -4.49 > 1 > 0 > 6 > 0 > 12.630954976855218 > 6.933457457938684 > 9.027072765629145 > 225.77999999999997 > 234.4744000000001 > 6 > 0 > 2.81e-02 g/l > N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide > 0 > DBMET00722 > 31-Hydroxyrifabutin > 100324-64-9 > O654NRI9T1 $$$$