Mrv1902 03021923262D 125137 0 0 0 0 999 V2000 -0.2999 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -0.8189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9867 -0.8190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8722 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 1.6558 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -0.8189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 2.8933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0143 2.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7287 3.3058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7287 1.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 5.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4432 2.8934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2998 4.1308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4432 2.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4145 4.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 4.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 5.7807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2999 3.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 5.3683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7287 4.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 3.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 6.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 6.0827 0.0000 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 2.5109 4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 4.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 3.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 4.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 3.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 3.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 2.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 2.2474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 -0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 0.0095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0217 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7421 1.2574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4626 0.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4627 0.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7421 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1831 1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4788 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -0.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43 1 1 0 0 0 0 2 1 2 0 0 0 0 7 2 1 0 0 0 0 3 1 1 0 0 0 0 8 3 1 0 0 0 0 4 52 1 0 0 0 0 5 4 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 6 4 2 0 0 0 0 14 7 1 0 0 0 0 13 8 1 0 0 0 0 11 9 1 0 0 0 0 9115 1 6 0 0 0 9 72 1 0 0 0 0 10 24 1 1 0 0 0 12 10 1 0 0 0 0 10 47 1 0 0 0 0 46 11 2 0 0 0 0 19 11 1 0 0 0 0 18 12 2 0 0 0 0 17 12 1 0 0 0 0 20 13 1 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 21 14 2 0 0 0 0 46 15 1 0 0 0 0 23 15 1 0 0 0 0 17 16 2 0 0 0 0 22 16 1 0 0 0 0 21 18 1 0 0 0 0 20 19 2 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 25 36 1 1 0 0 0 26 43 1 6 0 0 0 28 26 1 0 0 0 0 27 38 1 6 0 0 0 30 27 1 0 0 0 0 32 28 1 0 0 0 0 33 29 1 0 0 0 0 29 41 1 6 0 0 0 35 29 1 0 0 0 0 32 30 1 0 0 0 0 30 39 1 1 0 0 0 31 36 1 6 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 32 44 1 6 0 0 0 37 34 1 0 0 0 0 37 35 1 0 0 0 0 35 40 1 6 0 0 0 37 42 1 1 0 0 0 44 45 1 0 0 0 0 49 47 1 0 0 0 0 47 62 1 1 0 0 0 50 73 1 0 0 0 0 52 48 1 1 0 0 0 53 48 1 0 0 0 0 51 49 1 0 0 0 0 55 49 2 0 0 0 0 52 50 1 0 0 0 0 56 50 2 0 0 0 0 54 51 1 0 0 0 0 54 53 1 0 0 0 0 57 53 2 0 0 0 0 54 58 1 1 0 0 0 58 59 1 0 0 0 0 59 61 2 0 0 0 0 59 60 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 63 2 0 0 0 0 66 64 1 0 0 0 0 64 67 1 1 0 0 0 68 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 71 68 1 0 0 0 0 90 87 1 0 0 0 0 74 87 1 0 0 0 0 74 73 1 0 0 0 0 72 76 1 6 0 0 0 77 76 1 0 0 0 0 74 77 1 6 0 0 0 77 78 2 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 82 79 1 1 0 0 0 82 92 1 0 0 0 0 82 83 1 0 0 0 0 84 72 1 0 0 0 0 75 84 2 0 0 0 0 84 83 1 0 0 0 0 86 85 2 0 0 0 0 87 88 2 0 0 0 0 88 85 1 0 0 0 0 89 90 2 0 0 0 0 89 86 1 0 0 0 0 91 86 1 0 0 0 0 92 93 2 0 0 0 0 92 95 1 0 0 0 0 93 96 1 0 0 0 0 96 94 2 0 0 0 0 94 98 1 0 0 0 0 98 95 2 0 0 0 0 96 97 1 0 0 0 0 98 99 1 0 0 0 0 95 85 1 0 0 0 0 29100 1 1 0 0 0 100101 1 0 0 0 0 103102 1 0 0 0 0 104102 2 0 0 0 0 105103 2 0 0 0 0 106104 1 0 0 0 0 107105 1 0 0 0 0 107106 2 0 0 0 0 101102 1 0 0 0 0 109108 1 0 0 0 0 110108 2 0 0 0 0 111109 2 0 0 0 0 112110 1 0 0 0 0 113111 1 0 0 0 0 113112 2 0 0 0 0 107108 1 0 0 0 0 113114 1 0 0 0 0 116115 1 1 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121116 1 0 0 0 0 118122 1 6 0 0 0 119123 1 1 0 0 0 120124 1 1 0 0 0 120125 1 6 0 0 0 M END > DB04911 > drugbank > 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)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[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[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2 > InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 > VHFGEBVPHAGQPI-LXKZPTCJSA-N > C86H97Cl3N10O26 > 1793.101 > 1790.564106447 > 27 > 222 > 178.55325609059207 > 0 > 20 > 0 > 0 > (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-[({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-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 > 1.92 > 0.20494861006102455 > -4.48 > 1 > 13 > 2 > 8.23159312867785 > 2.9777294864979247 > 9.958276249603689 > 560.9799999999999 > 441.59130000000033 > 19 > 0 > 5.88e-02 g/l > milnacipran > 0 > DB04911 > approved; investigational > Oritavancin > Chlorobiphenyl-chloroeremomycin; Oritavancin > Kimyrsa; Orbactiv > Kimyrsa > Oritavancin diphosphate $$$$