Mrv0541 02231216542D 78 82 0 0 1 0 999 V2000 10.1775 7.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8619 7.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3652 6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 6.7913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0496 6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 7.5509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7211 8.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 8.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 8.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 6.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 6.9931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4119 6.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 5.5749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5528 5.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 4.9163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4184 5.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 4.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 3.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 2.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -0.0979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8326 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 -1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -2.0264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7664 -1.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 -2.8459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8884 -2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -3.6590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7089 -3.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5608 -4.3998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2424 -4.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9858 -4.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6673 -4.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6055 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4107 -4.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 -5.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 -5.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2977 -5.4351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -5.6457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5950 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -6.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -5.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -6.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -5.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -4.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6518 -5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 -5.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -5.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -5.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -4.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 -4.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -4.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -3.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -3.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -2.0782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7958 -2.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -0.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 7.7527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7679 7.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 8.4114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7615 9.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 8.3105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3991 8.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 23 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 55 61 1 0 0 0 0 53 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 1 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 25 72 1 0 0 0 0 12 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 75 76 1 1 0 0 0 75 77 1 0 0 0 0 7 77 1 0 0 0 0 77 78 1 6 0 0 0 M END > DB03393 > drugbank > CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O > InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1 > InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N > 13 > 120.511692925905 > 0 > 9 > 1089.661338023 > 0 > C60H91N5O13 > 0 > (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone > 4.52 > 5.7474149036666695 > -4.98 > 1090.3902 > 1 > 5 > 0 > 11.075050449865806 > 9.448806412432765 > 0.8173904116902062 > 273.39 > 310.58410000000003 > 15 > 0 > 1.14e-02 g/l > (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone > 0 > DB03393 > experimental > (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl- $$$$