91439 -OEChem-05141916163D 74 79 0 1 0 0 0 0 0999 V2000 -3.3126 -0.8984 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.2202 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 -0.9165 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 0.9495 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1638 -0.4097 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8885 0.7743 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5935 -0.5942 -0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4920 0.5655 0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1707 -0.7402 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9708 0.4662 -0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9095 -1.4121 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 2.0402 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 1.9711 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.4193 -0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3270 -1.0182 -0.6077 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1546 -1.9579 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 0.2736 -0.1536 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6800 -1.9968 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 1.1935 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.0207 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -1.2803 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 1.3108 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 2.6927 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 0.7539 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 0.4305 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 -0.7327 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1858 -0.6643 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -0.8506 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 -0.7296 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8422 -1.8808 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -0.4594 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 1.0389 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.5845 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 0.4058 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1448 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -1.5647 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -2.3928 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 1.9289 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.0336 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.3086 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 2.6997 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 1.6847 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.2453 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.7230 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -2.2527 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -1.7557 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -3.0229 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 2.2096 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.0955 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 0.4941 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 0.5708 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 2.1008 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -2.3552 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 -0.8388 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 2.3842 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 1.1550 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 1.0499 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 2.5188 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 3.4547 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 3.1034 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 1.3187 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.1242 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 0.3913 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 1.4013 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 -1.2743 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 -0.4659 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -1.6298 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2360 -0.8001 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -1.8081 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3863 0.2131 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -1.8698 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 -1.7749 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3486 -2.8469 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 -1.9010 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 71 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > DB05450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GMBQZIIUCVWOCD-UQHLGXRBSA-N/SDF?record_type=3d > [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 > InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 > GMBQZIIUCVWOCD-UQHLGXRBSA-N > C27H44O3 > 416.6365 > 416.329045274 > 3 > 74 > 51.430575064717715 > 1 > 1 > 0 > 0 > (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol > 4.52 > 5.332884935333334 > -7.10 > 0 > 6 > 0 > 18.2963963211217 > -1.3560752133131748 > 38.69 > 119.41590000000001 > 0 > 0 > 3.28e-05 g/l > 2-{[(2S)-1-(6-amino-2-{[(2S)-1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-[3-carbamoyl-1-({1-[(1-{[({1-[(1-carbamoyl-3-methanesulfonylpropyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)propyl]pentanediamide > 1 $$$$