Mrv1909 01022004382D 101110 0 0 0 0 999 V2000 -0.6966 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 1.3516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 3.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -4.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -1.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6801 -1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6801 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 2.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 4.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 4.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 4.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 4.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 3.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 1.1683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 2.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -3.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -4.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -5.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -4.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -4.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 3.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 5.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -0.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -0.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -3.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -6.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -4.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -5.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 -5.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -5.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 4.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 0.2869 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 4.9185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 4.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 4.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 3.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 5.7622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 4.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 4.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 5.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -3.3632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6029 -0.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 6.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -1.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29 24 1 0 0 0 0 47 48 2 0 0 0 0 12 2 1 0 0 0 0 48 49 1 0 0 0 0 13 14 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 14 15 1 0 0 0 0 25 26 2 0 0 0 0 51 52 2 0 0 0 0 26 27 1 0 0 0 0 52 53 1 0 0 0 0 27 59 1 0 0 0 0 53 54 2 0 0 0 0 15 16 1 0 0 0 0 54 55 1 0 0 0 0 16 2 1 0 0 0 0 55 56 2 0 0 0 0 56 51 1 0 0 0 0 30 28 1 0 0 0 0 28 29 1 0 0 0 0 57 58 2 0 0 0 0 30 57 1 0 0 0 0 58 59 1 0 0 0 0 9 10 1 0 0 0 0 59 60 2 0 0 0 0 10 11 1 0 0 0 0 60 61 1 0 0 0 0 30 31 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 1 31 1 0 0 0 0 20 63 2 0 0 0 0 17 18 2 0 0 0 0 29 64 2 0 0 0 0 61 32 1 0 0 0 0 22 65 1 0 0 0 0 32 53 1 0 0 0 0 60 66 1 0 0 0 0 35 1 1 0 0 0 0 34 67 2 0 0 0 0 18 26 1 0 0 0 0 31 68 2 0 0 0 0 56 33 1 0 0 0 0 33 69 1 0 0 0 0 33 36 1 0 0 0 0 41 70 1 0 0 0 0 34 4 1 0 0 0 0 50 71 1 0 0 0 0 19 17 1 0 0 0 0 48 72 1 0 0 0 0 19 23 2 0 0 0 0 37 73 2 0 0 0 0 34 35 1 0 0 0 0 38 74 1 0 0 0 0 44 35 1 0 0 0 0 74 75 1 0 0 0 0 12 13 1 0 0 0 0 74 76 2 0 0 0 0 21 77 1 0 0 0 0 4 36 1 0 0 0 0 24 78 1 0 0 0 0 12 66 1 0 0 0 0 36 37 1 0 0 0 0 16 79 1 0 0 0 0 37 5 1 0 0 0 0 54 80 1 0 0 0 0 5 38 1 0 0 0 0 18 81 1 0 0 0 0 6 7 1 0 0 0 0 77 82 1 0 0 0 0 38 46 1 0 0 0 0 82 83 1 0 0 0 0 45 40 1 0 0 0 0 82 84 2 0 0 0 0 6 11 1 0 0 0 0 83 85 1 0 0 0 0 19 22 1 0 0 0 0 83 86 1 0 0 0 0 39 40 2 0 0 0 0 86 87 1 0 0 0 0 3 20 1 0 0 0 0 87 88 1 0 0 0 0 40 41 1 0 0 0 0 87 89 1 0 0 0 0 20 21 1 0 0 0 0 78 90 1 0 0 0 0 41 42 2 0 0 0 0 90 91 1 0 0 0 0 21 22 1 0 0 0 0 90 92 2 0 0 0 0 42 43 1 0 0 0 0 13 93 1 0 0 0 0 7 8 1 0 0 0 0 15 94 1 0 0 0 0 43 44 2 0 0 0 0 14 95 1 0 0 0 0 69 6 1 0 0 0 0 44 39 1 0 0 0 0 8 96 1 0 0 0 0 8 9 1 0 0 0 0 10 97 1 0 0 0 0 3 24 1 0 0 0 0 10 98 1 0 0 0 0 45 46 2 0 0 0 0 79 99 1 0 0 0 0 23 25 1 0 0 0 0 85100 1 0 0 0 0 46 47 1 0 0 0 0 9101 2 0 0 0 0 M END > DB04111 > drugbank > CNC(CC(C)C)C(=O)NC1C(O)C2=CC=C(OC3=C(OC4OC(CO)C(O)C(O)C4O)C4=CC(=C3)C(NC(=O)C(CC(N)=O)NC1=O)C(=O)NC1C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O)C(NC(=O)C(NC1=O)C(OC1CC(C)(N)C(=O)C(C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 > InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95) > WKNFBFHAYANQHF-UHFFFAOYSA-N > C66H73Cl2N9O24 > 1447.25 > 1445.4145497 > 24 > 174 > 0.8851134072473021 > 138.42767660232585 > 0 > 18 > 0 > 0 > 2-[(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy]-22-(carbamoylmethyl)-5,47-dichloro-18,32,35,37-tetrahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid > 1.53 > -3.3004784209892986 > -3.84 > 1 > 1 > 10 > 1 > 7.933799914599497 > 2.987617858212263 > 8.953267018671959 > 527.3299999999999 > 345.9169 > 13 > 0 > 2.09e-01 g/l > 3H,5H-pyrrolo[3,2-d]pyrimidin-4-one > 0 > DB04111 > EXPT00727 > experimental > Balhimycin $$$$