Mrv1909 03242320222D 103109 0 0 1 0 999 V2000 11.2805 13.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7220 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -5.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 12.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3896 11.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 11.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 5.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 6.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8839 6.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 4.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5214 -6.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1560 -6.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 8.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1298 8.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7646 -7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3991 -7.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 9.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 9.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4986 10.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8952 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1923 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -2.6054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7220 0.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5868 -4.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9929 5.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2389 7.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 4.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 8.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 -6.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 3.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2034 -7.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5165 -2.6054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6077 9.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 1.0227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1870 -2.7251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4098 0.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0075 -0.3301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0515 -4.0007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4264 -4.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8507 -1.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0290 -1.8468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4739 -5.3306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6696 -5.1470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5011 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7745 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 -4.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 0.3148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3089 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1461 1.8385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 0.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -4.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 -4.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -0.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3706 -1.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -2.7251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 1.1572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4364 -0.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4466 -8.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3208 -2.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -1.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0351 -4.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -5.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 2.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1695 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -3.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 -5.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1132 -0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 -3.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 10.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 0.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0075 0.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 -4.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7181 -3.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4190 -2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2930 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -3.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 -3.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9128 -5.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2307 -4.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 -0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 34 2 1 6 0 0 0 35 3 1 0 0 0 0 36 4 1 0 0 0 0 5 71 1 0 0 0 0 6 71 1 0 0 0 0 7 71 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 37 2 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 13 38 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 2 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 42 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 41 2 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 40 2 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 43 2 0 0 0 0 24 43 1 0 0 0 0 25 45 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 87 1 0 0 0 0 29 88 1 0 0 0 0 44 30 1 0 0 0 0 47 30 1 0 0 0 0 46 31 1 6 0 0 0 48 31 1 6 0 0 0 34 32 1 0 0 0 0 32 70 1 0 0 0 0 44 33 1 0 0 0 0 33 69 1 0 0 0 0 34 89 1 1 0 0 0 53 34 1 0 0 0 0 35 90 1 6 0 0 0 35 49 1 0 0 0 0 35 72 1 0 0 0 0 36 91 1 6 0 0 0 36 50 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 54 41 1 0 0 0 0 42 56 1 0 0 0 0 43 74 1 0 0 0 0 44 92 1 1 0 0 0 44 75 1 6 0 0 0 45 87 1 0 0 0 0 46 93 1 1 0 0 0 46 57 1 0 0 0 0 46 64 1 0 0 0 0 47 94 1 6 0 0 0 47 58 1 0 0 0 0 47 69 1 0 0 0 0 48 95 1 1 0 0 0 48 61 1 0 0 0 0 48 76 1 0 0 0 0 49 96 1 6 0 0 0 49 62 1 0 0 0 0 49 65 1 1 0 0 0 50 97 1 6 0 0 0 50 63 1 0 0 0 0 50 66 1 1 0 0 0 51 98 1 6 0 0 0 55 51 1 0 0 0 0 51 59 1 0 0 0 0 51 67 1 1 0 0 0 52 99 1 6 0 0 0 53 52 1 0 0 0 0 52 60 1 0 0 0 0 52 70 1 0 0 0 0 53100 1 1 0 0 0 53 77 1 6 0 0 0 54101 1 6 0 0 0 55 54 1 0 0 0 0 54 78 1 0 0 0 0 55102 1 6 0 0 0 55 79 1 0 0 0 0 56 64 2 0 0 0 0 56 80 1 0 0 0 0 57 65 2 0 0 0 0 57 81 1 0 0 0 0 58 67 2 0 0 0 0 58 82 1 0 0 0 0 59 66 2 0 0 0 0 59 83 1 0 0 0 0 60 68 2 0 0 0 0 60 84 1 0 0 0 0 61103 1 1 0 0 0 61 68 1 6 0 0 0 61 88 1 0 0 0 0 62 69 1 0 0 0 0 62 85 2 0 0 0 0 63 70 1 0 0 0 0 63 86 2 0 0 0 0 M CHG 1 71 1 M END > DB16310 > drugbank > [H][C@](C)(O)[C@]1([H])\N=C(O)/[C@]([H])(C[C@@]([H])(O)[C@@]([H])(OCC[N+](C)(C)C)\N=C(O)/[C@@]2([H])N(C[C@]([H])(C)[C@]2([H])O)C(=O)[C@@]([H])(\N=C(O)/[C@@]([H])(\N=C(O)/[C@]2([H])C[C@@]([H])(O)CN2C1=O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(C)O)\N=C(/O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1 > InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1 > LNFCWEXGZIEGJW-TXSVMFMRSA-O > C63H85N8O17 > 1226.411 > 1225.602719729 > 22 > 173 > 1.9037967518744785 > 132.31820665909868 > 0 > 13 > 1 > 0 > (2-{[(3S,4E,6S,7E,9S,11R,15S,16E,18S,20R,21R,22E,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-18-[(Z)-[hydroxy({4-[4'-(pentyloxy)-[1,1'-biphenyl]-4-yl]phenyl})methylidene]amino]-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,22-tetraen-21-yl]oxy}ethyl)trimethylazanium > -1.041923364963854 > 1 > 2 > 7 > 2 > 3.350717804572271 > 2.8570665042394134 > 2.1026688957413935 > 383.87 > 333.5855999999998 > 18 > 0 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 > DB16310 > approved; investigational > Rezafungin > Biafungin; Echinocandin B, 1-((4R,5R)-4-hydroxy-N2-((4''-(pentyloxy)(1,1':4',1''-terphenyl)-4-yl)carbonyl)-5-(2-(trimethylammonio)ethoxy)-l-ornithine)-4-((4S)-4-hydroxy-4-(4-hydroxyphenyl)-l-allothreonine)-; Rezafungin; Rezafungin cation; Rezafungin ion > Rezzayo $$$$