Mrv1652309221717512D 80 88 0 0 0 0 999 V2000 -0.6597 2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 2.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 0.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 2.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 2.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -0.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3863 0.0831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3912 0.0347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6761 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -1.6174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1041 -1.2035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1078 -0.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3850 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8130 0.9123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8166 0.0905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1039 -0.3272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8208 -1.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -1.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 -0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0001 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5524 -1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1376 -2.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4716 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -2.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1017 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5332 -0.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5346 -1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8245 -1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0018 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5524 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1443 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4873 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5253 1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 3.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 2.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 3.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 2.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3302 -2.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1037 -1.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3355 -2.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 10 21 2 0 0 0 0 7 22 2 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 27 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 26 35 2 0 0 0 0 36 33 1 6 0 0 0 37 19 1 6 0 0 0 37 38 1 0 0 0 0 37 42 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 36 43 1 0 0 0 0 36 47 1 0 0 0 0 43 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 41 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 52 53 1 0 0 0 0 50 52 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 40 56 1 6 0 0 0 56 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 44 60 1 0 0 0 0 44 61 1 0 0 0 0 46 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 66 67 1 0 0 0 0 65 66 2 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 45 70 1 6 0 0 0 70 71 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 6 73 1 0 0 0 0 73 9 1 0 0 0 0 24 76 1 0 0 0 0 72 1 1 0 0 0 0 4 72 1 0 0 0 0 42 77 1 1 0 0 0 12 74 1 0 0 0 0 54 78 1 0 0 0 0 78 50 1 0 0 0 0 47 79 1 1 0 0 0 7 75 1 0 0 0 0 75 23 1 0 0 0 0 68 80 1 0 0 0 0 80 65 1 0 0 0 0 M END > DB13912 > drugbank > CO[C@H]1[C@H](OC(=O)C2=CC=C(C)N2)[C@H](O)[C@@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=C(C)C(=CN2)C(=O)NC2=C(O)C4=C(OC2=O)C(C)=C(O[C@H]2OC(C)(C)[C@@H](OC)[C@H](OC(=O)C5=CC=C(C)N5)[C@@H]2O)C=C4)C(=O)O3)OC1(C)C > InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m0/s1 > WTIJXIZOODAMJT-IYKSDEDASA-N > C55H59N5O20 > 1110.092 > 1109.37533932 > 16 > 139 > 115.94733289217575 > 0 > 9 > 0 > 0 > (3S,4R,5S,6S)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate > 4.59 > 4.3920128489999986 > -5.00 > 1 > 9 > -2 > 5.815646711307273 > 5.212718348537764 > -3.969707694203742 > 347.07000000000005 > 281.2200999999999 > 16 > 0 > 1.11e-02 g/l > (3S,4R,5S,6S)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxochromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate > 0 > DB13912 > experimental > Coumermycin A1 > Coumamycin; Coumermycin; Notomycin A1 $$$$