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-1.5271 -2.3213 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9456 -2.9957 -2.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7928 1.1395 -0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1242 -2.9461 -0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1744 1.4914 -0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4393 1.0633 -0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3168 1.8513 1.1963 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7665 3.1768 0.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3224 1.1461 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 2.7806 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 3.9280 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 3.5637 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.4991 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -4.2608 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -2.0058 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 1.9555 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 1.2656 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7525 -2.0269 2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 1.9339 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 -3.2376 2.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 0.2500 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.2110 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -1.1006 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8720 -0.5295 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 0.8212 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -1.4903 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2635 -0.9458 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -0.9937 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5864 -1.4595 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4708 -1.5432 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -0.9885 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 1.1361 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -1.2169 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -3.5699 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 0.4848 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -3.7301 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 1.4677 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 -0.0133 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 1.3596 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.8215 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -1.7800 -3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 2.2015 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 3.8289 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -4.4968 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 4.8626 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 3.3452 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 3.3266 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 3.8049 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 4.4758 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 2.8122 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 -1.1168 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 1.0079 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 1.1214 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 1.3170 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 2.0416 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 0.2714 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 4.7845 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 4.7659 3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -5.1160 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.1870 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -0.1186 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 2.2737 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -1.8593 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2594 1.5787 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.5456 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6857 -0.2587 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2452 -1.9301 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 -1.6716 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2203 -0.0008 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0361 -0.7674 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5445 -2.4451 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 -2.2543 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4761 -1.8765 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5584 -0.5665 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 60 1 0 0 0 0 5 21 1 0 0 0 0 5 63 1 0 0 0 0 6 25 1 0 0 0 0 6 71 1 0 0 0 0 7 26 1 0 0 0 0 7 72 1 0 0 0 0 8 28 2 0 0 0 0 9 33 2 0 0 0 0 10 38 2 0 0 0 0 11 39 2 0 0 0 0 12 22 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 28 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 30 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 16 33 1 0 0 0 0 16 39 1 0 0 0 0 16 78 1 0 0 0 0 17 38 1 0 0 0 0 17 40 1 0 0 0 0 17 80 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 35 2 0 0 0 0 32 69 1 0 0 0 0 34 37 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 44 1 0 0 0 0 41 81 1 0 0 0 0 42 45 2 0 0 0 0 42 82 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 46 47 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 48 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 48 49 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 49 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 M END > DB18077 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RQVDLVWYEOCAJE-KDHSHZOVSA-N/SDF?record_type=3d > [H][C@@]1(O[C@H]([C@@]2([H])O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@]2([H])N(C)CC=C(N(C)C2=O)C(=O)NC2=CC=C(CCCC)C=C2)O[C@H](CN)[C@@H](O)[C@H]1O > InChI=1S/C32H44N6O11/c1-4-5-6-16-7-9-17(10-8-16)34-28(44)18-11-13-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(15-33)47-31)27-23(41)24(42)30(48-27)38-14-12-20(39)35-32(38)46/h7-12,14,19,21-27,30-31,40-43H,4-6,13,15,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21-,22-,23-,24-,25+,26+,27-,30-,31+/m1/s1 > RQVDLVWYEOCAJE-KDHSHZOVSA-N > C32H44N6O11 > 688.735 > 688.306806261 > 13 > 93 > 3.0253126478789727 > 69.79396490540222 > 0 > 7 > 0 > 0 > (2S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxamide > -1.731941949586895 > 1 > 1 > 5 > 1 > 12.121190912372661 > 8.529192491758616 > 9.269202888780718 > 236.68999999999997 > 173.11459999999997 > 11 > 0 > (2S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide > 0 $$$$