Mrv1909 11061920562D 79 83 0 0 0 0 999 V2000 -3.5668 -7.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 -6.9788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1521 -7.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 -8.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -6.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -5.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -5.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7650 -5.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 -5.6059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9447 -5.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 -4.8050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9278 -4.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 -4.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5484 -3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -3.7754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9631 -2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -4.3474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7742 -4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -3.3177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1705 -2.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -3.0889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1889 -3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1797 1.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 3.2033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5760 2.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 4.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5852 4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 4.2330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5668 3.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 5.0339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9631 5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 4.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 5.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 5.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 6.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 5.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 5.9491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3870 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 7.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 6.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 5.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 6.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 4.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 4.6906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1889 5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 6.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 7.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 8.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 7.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 6.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 3.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 3.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 2.8601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 2.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7742 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 1.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 1 0 0 0 6 3 1 0 0 0 0 4 5 1 0 0 0 0 10 6 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 8 1 0 0 0 0 18 9 1 0 0 0 0 10 11 1 6 0 0 0 12 13 1 1 0 0 0 14 12 1 0 0 0 0 14 15 1 1 0 0 0 16 14 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 0 0 0 0 18 19 1 6 0 0 0 20 19 1 0 0 0 0 20 21 1 6 0 0 0 22 20 1 0 0 0 0 22 23 1 6 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 29 30 1 0 0 0 0 31 29 1 6 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 77 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 2 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 40 38 1 0 0 0 0 40 41 1 6 0 0 0 42 40 1 0 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 44 45 1 6 0 0 0 50 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 6 0 0 0 57 53 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 6 0 0 0 69 60 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 68 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 73 71 1 0 0 0 0 76 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 77 78 2 0 0 0 0 76 79 1 1 0 0 0 M END > DB03393 > drugbank > [H][C@@]12CCCN(N1)C(=O)[C@H](CC1=CC(O)=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC2=O)C(\C)=C\C=C\CC[C@H](C)[C@@H](O)C[C@@H]1O[C@@]2(NC(=O)[C@@H](CC)C[C@@H]2C)[C@@H](C)[C@@H](O)[C@H]1C)C(C)C > 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 > ONJZYZYZIKTIEG-CFBQITSMSA-N > C60H91N5O13 > 1090.3902 > 1089.661338023 > 13 > 169 > 119.52572696318664 > 0 > 9 > 0 > 0 > (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,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 > 5.74741490366667 > -4.98 > 1 > 5 > 0 > 11.075050449865806 > 9.448806412432765 > 0.8173904116902062 > 273.39 > 310.58410000000015 > 15 > 0 > 1.14e-02 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 > DB03393 > EXPT02889 > experimental > Sanglifehrin A $$$$