Mrv1909 11261921522D 105113 0 0 0 0 999 V2000 -3.1444 3.1222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 3.1222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 1.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 3.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7712 2.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -2.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -3.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -4.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0022 -4.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 3.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 1.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -1.4152 0.0000 O 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 -5.2878 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -0.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5733 -1.8277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1444 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.1777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2878 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -3.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -2.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 -3.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -4.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -0.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1424 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -0.1777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8075 -1.4015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3909 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 0.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2858 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7712 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 -2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 3.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 4.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 0.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7307 -1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -1.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 0.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -0.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 -2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 2 88 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 36 4 1 6 0 0 0 39 4 1 6 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 42 2 0 0 0 0 8 45 2 0 0 0 0 9 50 1 0 0 0 0 9 63 1 0 0 0 0 10 56 1 0 0 0 0 11 56 2 0 0 0 0 12 58 2 0 0 0 0 13 61 1 0 0 0 0 14 62 1 0 0 0 0 15 66 1 0 0 0 0 16 71 1 0 0 0 0 16 85 1 0 0 0 0 17 69 1 0 0 0 0 18 73 2 0 0 0 0 78 19 1 1 0 0 0 20 79 2 0 0 0 0 21 81 2 0 0 0 0 22 90 2 0 0 0 0 32 23 1 1 0 0 0 23 92 1 0 0 0 0 23 93 1 0 0 0 0 24 40 1 0 0 0 0 24 45 1 0 0 0 0 24 95 1 0 0 0 0 25 42 1 0 0 0 0 25 47 1 0 0 0 0 25 96 1 0 0 0 0 26 46 1 0 0 0 0 26 58 1 0 0 0 0 26 98 1 0 0 0 0 27 59 1 0 0 0 0 27 73 1 0 0 0 0 27100 1 0 0 0 0 28 72 1 0 0 0 0 28 79 1 0 0 0 0 28101 1 0 0 0 0 74 29 1 1 0 0 0 29 81 1 0 0 0 0 29102 1 0 0 0 0 75 30 1 1 0 0 0 30 91 1 0 0 0 0 30103 1 0 0 0 0 31 90 1 0 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 1 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 94 1 1 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 45 46 1 0 0 0 0 46 51 1 0 0 0 0 46 97 1 1 0 0 0 47 52 1 0 0 0 0 47 56 1 6 0 0 0 48 50 2 0 0 0 0 49 50 1 0 0 0 0 51 55 2 0 0 0 0 51 57 1 0 0 0 0 52 53 2 0 0 0 0 52 60 1 0 0 0 0 53 54 1 0 0 0 0 53 62 1 0 0 0 0 54 55 1 0 0 0 0 54 61 2 0 0 0 0 57 65 2 0 0 0 0 58 59 1 0 0 0 0 59 64 1 0 0 0 0 59 99 1 6 0 0 0 60 66 2 0 0 0 0 61 65 1 0 0 0 0 62 68 2 0 0 0 0 63 67 2 0 0 0 0 63 69 1 0 0 0 0 64 67 1 0 0 0 0 64 70 2 0 0 0 0 66 68 1 0 0 0 0 69 71 2 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 72 80 1 1 0 0 0 74 78 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 75 81 1 0 0 0 0 76 77 1 0 0 0 0 77 83 1 0 0 0 0 77 84 1 0 0 0 0 78 82 1 0 0 0 0 80 90 1 0 0 0 0 82 86 2 0 0 0 0 82 87 1 0 0 0 0 85 88 2 0 0 0 0 85 89 1 0 0 0 0 86 88 1 0 0 0 0 87 89 2 0 0 0 0 M END > DB02792 > drugbank > [H]N([H])C(=O)C[C@@H]1N([H])C(=O)[C@H](N([H])C(=O)[C@@H](CC(C)C)N([H])C)[C@H](O)C2=CC(Cl)=C(OC3=C(O)C4=CC(=C3)[C@@]([H])(N([H])C1=O)C(=O)N([H])[C@]1([H])C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@H](O[C@H]1C[C@](C)(N([H])[H])C(O)(O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C=C2 > InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,59-/m0/s1 > ABWSMPORYONAHZ-LTAUCOGHSA-N > C60H65Cl2N9O20 > 1303.12 > 1301.3722909 > 20 > 156 > 127.5201713698938 > 0 > 17 > 0 > 0 > (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-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(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid > 1.62 > -2.9205813705904284 > -3.93 > 1 > 9 > 1 > 7.387785007323644 > 2.987636397304919 > 9.295585204517412 > 471.5699999999997 > 315.93139999999994 > 10 > 0 > 1.55e-01 g/l > (2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid > 0 > DB02792 > EXPT01122 > experimental > Deglucobalhimycin $$$$