Mrv1909 02052023322D 102110 0 0 1 0 999 V2000 6.8201 1.2274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.2727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6653 -0.2728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1935 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 2.2020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -0.2727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 3.4395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3357 2.6146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0501 3.8520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0501 2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 5.9144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7646 3.4396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3787 4.6770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7646 2.6146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0931 5.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 5.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 6.3269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3786 3.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 5.9145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9181 5.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 4.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 3.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 7.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 6.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 6.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 2.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -1.9227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0930 -2.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -1.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -1.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8075 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -2.3352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9508 -3.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -3.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -3.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -3.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -4.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -2.3353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -2.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0942 -1.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -3.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -3.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9520 -1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -1.9226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0502 -1.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -2.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3369 -1.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 -3.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 -2.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -3.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -3.5725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6225 -3.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -4.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -5.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -3.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -4.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -6.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -4.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -6.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -4.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0514 -5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -6.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 -5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -6.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46 2 1 0 0 0 0 3 2 2 0 0 0 0 8 3 1 0 0 0 0 4 2 1 0 0 0 0 9 4 1 0 0 0 0 5 55 1 0 0 0 0 6 5 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 7 5 2 0 0 0 0 15 8 1 0 0 0 0 14 9 1 0 0 0 0 12 10 1 0 0 0 0 10 24 1 6 0 0 0 10 75 1 0 0 0 0 11 26 1 1 0 0 0 13 11 1 0 0 0 0 11 50 1 0 0 0 0 49 12 2 0 0 0 0 20 12 1 0 0 0 0 19 13 2 0 0 0 0 18 13 1 0 0 0 0 21 14 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 22 15 2 0 0 0 0 49 16 1 0 0 0 0 25 16 1 0 0 0 0 18 17 2 0 0 0 0 23 17 1 0 0 0 0 22 19 1 0 0 0 0 21 20 2 0 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 27 38 1 1 0 0 0 28 46 1 6 0 0 0 30 28 1 0 0 0 0 29 41 1 6 0 0 0 32 29 1 0 0 0 0 34 30 1 0 0 0 0 35 31 1 0 0 0 0 31 40 1 1 0 0 0 31 44 1 6 0 0 0 37 31 1 0 0 0 0 34 32 1 0 0 0 0 32 42 1 1 0 0 0 33 38 1 6 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 34 47 1 6 0 0 0 39 36 1 0 0 0 0 39 37 1 0 0 0 0 37 43 1 1 0 0 0 39 45 1 1 0 0 0 47 48 1 0 0 0 0 52 50 1 0 0 0 0 50 65 1 1 0 0 0 53 76 1 0 0 0 0 55 51 1 1 0 0 0 56 51 1 0 0 0 0 54 52 1 0 0 0 0 58 52 2 0 0 0 0 55 53 1 0 0 0 0 59 53 2 0 0 0 0 57 54 1 0 0 0 0 57 56 1 0 0 0 0 60 56 2 0 0 0 0 57 61 1 1 0 0 0 61 62 1 0 0 0 0 62 64 2 0 0 0 0 62 63 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 66 2 0 0 0 0 69 67 1 0 0 0 0 67 70 1 1 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 74 71 1 0 0 0 0 93 90 1 0 0 0 0 77 90 1 0 0 0 0 77 76 1 0 0 0 0 75 79 1 6 0 0 0 80 79 1 0 0 0 0 77 80 1 6 0 0 0 80 81 2 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 85 82 1 1 0 0 0 85 95 1 0 0 0 0 85 86 1 0 0 0 0 87 75 1 0 0 0 0 78 87 2 0 0 0 0 87 86 1 0 0 0 0 89 88 2 0 0 0 0 90 91 2 0 0 0 0 91 88 1 0 0 0 0 92 93 2 0 0 0 0 92 89 1 0 0 0 0 94 89 1 0 0 0 0 95 96 2 0 0 0 0 95 98 1 0 0 0 0 96 99 1 0 0 0 0 99 97 2 0 0 0 0 97101 1 0 0 0 0 101 98 2 0 0 0 0 99100 1 0 0 0 0 101102 1 0 0 0 0 98 88 1 0 0 0 0 M END > DBSALT000300 > drugbank > Cl.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 > InChI=1S/C66H75Cl2N9O24.ClH/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(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)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;/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,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);1H/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-;/m0./s1 > LCTORFDMHNKUSG-XTTLPDOESA-N > C66H76Cl3N9O24 > 1485.715 > 1483.406877526 > 24 > 178 > 2.005974669973208 > 138.38953629342063 > 0 > 19 > 0 > 0 > (1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-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),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid hydrochloride > 1.11 > -4.39022472628069 > -3.81 > 1 > 1 > 10 > 1 > 8.339446552336973 > 2.9872117631220667 > 9.88870577561999 > 530.4899999999998 > 346.6085000000003 > 13 > 0 > 2.25e-01 g/l > cephalexin > 0 > DBSALT000300 > Vancomycin hydrochloride > DB00512 > Vancomycin > 1404-93-9 > 71WO621TJD $$$$