Mrv1909 03242322492D 98104 0 0 1 0 999 V2000 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 7.3479 6.1303 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 6.7331 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 -7.5119 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 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 8.2388 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 9.7170 -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 -2.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4097 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 8.4263 -4.3585 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 -5.3305 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 -4.4815 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 -4.3585 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 -2.7250 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 -4.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4465 -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 -4.7257 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 9.2929 -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 8.1832 -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 -5.9352 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 29 1 1 6 0 0 0 30 2 1 0 0 0 0 31 3 1 0 0 0 0 4 66 1 0 0 0 0 5 66 1 0 0 0 0 6 66 1 0 0 0 0 7 9 1 0 0 0 0 7 32 2 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 2 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 2 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 37 2 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 36 2 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 35 2 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 38 2 0 0 0 0 20 38 1 0 0 0 0 21 40 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 24 83 1 0 0 0 0 39 25 1 0 0 0 0 42 25 1 0 0 0 0 41 26 1 6 0 0 0 43 26 1 6 0 0 0 29 27 1 0 0 0 0 27 65 1 0 0 0 0 39 28 1 0 0 0 0 28 64 1 0 0 0 0 29 84 1 1 0 0 0 48 29 1 0 0 0 0 30 85 1 6 0 0 0 30 44 1 0 0 0 0 30 67 1 0 0 0 0 31 86 1 6 0 0 0 31 45 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 49 36 1 0 0 0 0 37 51 1 0 0 0 0 38 69 1 0 0 0 0 39 87 1 1 0 0 0 39 70 1 6 0 0 0 40 82 1 0 0 0 0 41 88 1 1 0 0 0 41 52 1 0 0 0 0 41 59 1 0 0 0 0 42 89 1 6 0 0 0 42 53 1 0 0 0 0 42 64 1 0 0 0 0 43 90 1 1 0 0 0 43 56 1 0 0 0 0 43 71 1 0 0 0 0 44 91 1 6 0 0 0 44 57 1 0 0 0 0 44 60 1 1 0 0 0 45 92 1 6 0 0 0 45 58 1 0 0 0 0 45 61 1 1 0 0 0 46 93 1 6 0 0 0 50 46 1 0 0 0 0 46 54 1 0 0 0 0 46 62 1 1 0 0 0 47 94 1 6 0 0 0 48 47 1 0 0 0 0 47 55 1 0 0 0 0 47 65 1 0 0 0 0 48 95 1 1 0 0 0 48 72 1 6 0 0 0 49 96 1 6 0 0 0 50 49 1 0 0 0 0 49 73 1 0 0 0 0 50 97 1 6 0 0 0 50 74 1 0 0 0 0 51 59 2 0 0 0 0 51 75 1 0 0 0 0 52 60 2 0 0 0 0 52 76 1 0 0 0 0 53 62 2 0 0 0 0 53 77 1 0 0 0 0 54 61 2 0 0 0 0 54 78 1 0 0 0 0 55 63 2 0 0 0 0 55 79 1 0 0 0 0 56 98 1 1 0 0 0 56 63 1 6 0 0 0 56 83 1 0 0 0 0 57 64 1 0 0 0 0 57 80 2 0 0 0 0 58 65 1 0 0 0 0 58 81 2 0 0 0 0 M CHG 1 66 1 M END > DBMET03648 > 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(O)C=C1 > InChI=1S/C58H74N8O17/c1-29-27-65-47(48(29)73)55(80)63-56(83-24-23-66(4,5)6)43(72)26-41(59-51(76)37-13-11-34(12-14-37)32-7-9-33(10-8-32)35-15-19-38(69)20-16-35)52(77)60-44(30(2)67)57(81)64-28-40(71)25-42(64)53(78)62-46(54(79)61-45(31(3)68)58(65)82)50(75)49(74)36-17-21-39(70)22-18-36/h7-22,29-31,40-50,56,67-68,71-75H,23-28H2,1-6H3,(H6-,59,60,61,62,63,69,70,76,77,78,79,80)/p+1/t29-,30+,31+,40+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,56+/m0/s1 > ZDRKPNOHHINPNG-BJPHYRAJSA-O > C58H75N8O17 > 1156.276 > 1155.524469407 > 22 > 158 > 0.9903357594386882 > 121.12605564794663 > 0 > 14 > 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'-hydroxy-[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 > -2.9563158730510697 > 1 > 1 > 7 > 1 > 3.350722105873136 > 2.8570747039644684 > 2.102709937421924 > 394.87 > 310.6286999999998 > 13 > 0 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 > DBMET03648 > Despentyl-rezafungin $$$$