Mrv1718012151821482D 79 84 0 0 0 0 999 V2000 -5.5899 3.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2573 2.6012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0024 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 1.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 2.6012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7649 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 0.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7649 -0.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -1.7557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9399 1.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -0.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0542 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 3.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 3.1845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 3.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 2.4701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8641 1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 1.0411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 0.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0391 0.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6266 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -1.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -1.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4516 -2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -1.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1016 -0.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -1.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 -2.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 -3.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -2.4701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0024 -2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -3.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 -3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2399 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2399 -3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 -5.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 4.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 2.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 3.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 -3.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -3.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -4.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -4.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 5.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 2 0 0 0 0 2 15 1 6 0 0 0 1 16 1 6 0 0 0 5 17 1 1 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 6 0 0 0 27 31 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 31 37 2 0 0 0 0 10 38 1 1 0 0 0 34 39 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 10 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 42 44 1 0 0 0 0 48 44 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 45 49 2 0 0 0 0 46 50 1 0 0 0 0 21 51 1 0 0 0 0 23 52 1 1 0 0 0 36 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 56 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 63 62 1 0 0 0 0 64 62 2 0 0 0 0 65 63 2 0 0 0 0 66 64 1 0 0 0 0 67 65 1 0 0 0 0 67 66 2 0 0 0 0 60 62 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 51 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 M END > DB05128 > drugbank > CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)CC1=CC=C(O)C=C1)NCCN > InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1 > UMNFJRNUJIBDSK-NMVZEWDOSA-N > C56H79N9O14 > 1102.297 > 1101.57464826 > 16 > 158 > 117.72849357608769 > 0 > 13 > 0 > 0 > N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4'-(octyloxy)-[1,1'-biphenyl]-4-carboxamide > 1.27 > -2.0973099979085177 > -4.45 > 1 > 6 > 2 > 11.406260393190017 > 9.809811686171695 > 9.213617114027718 > 354.78 > 288.68569999999994 > 19 > 0 > 3.89e-02 g/l > N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4'-(octyloxy)-[1,1'-biphenyl]-4-carboxamide > 0 > DB05128 > investigational > Aminocandin $$$$