71455937 -OEChem-05201910483D 71 73 0 1 0 0 0 0 0999 V2000 -0.5870 -0.7965 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -0.3959 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 1.2655 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.9009 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -2.5069 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 1.4272 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 3.5163 -1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.6720 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 0.4463 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 0.6339 -3.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -3.4509 1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -5.1744 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 0.4991 2.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 4.6905 0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.8419 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5015 -1.5830 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3094 -3.1977 1.1016 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2485 -2.7387 -0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9238 -4.0867 0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4137 -4.3350 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -0.0492 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8387 0.3191 -0.0282 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1197 1.0663 1.3568 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3582 1.1382 -1.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5163 2.5911 0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5396 2.4059 -1.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1841 1.8566 0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5453 -0.2533 -0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1937 0.9451 -0.1282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3045 3.3619 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9649 0.0906 -2.2141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3243 3.5165 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 -1.1309 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -1.8390 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -1.4100 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -3.1731 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -2.7536 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -4.1041 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -4.4349 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -5.2868 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.4055 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -0.3187 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 1.7289 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.6634 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 3.0868 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 2.2380 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.5368 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -1.0027 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 1.5351 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -4.3243 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -2.7163 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -6.0605 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -5.0356 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 2.8177 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -2.5633 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 0.8486 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 1.2519 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -0.0035 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 0.5846 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 3.2821 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 4.0737 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 2.5399 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 4.0503 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 3.2774 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -0.0585 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -1.9216 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -1.5356 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -0.8781 -3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 5.1905 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 4.6028 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 0.8605 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 26 1 0 0 0 0 7 60 1 0 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 9 29 1 0 0 0 0 9 65 1 0 0 0 0 10 31 1 0 0 0 0 10 71 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 19 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 23 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 30 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB15080 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJBRSTPUILEBDR-YBNFDXCTSA-N/SDF?record_type=3d > C[C@@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O > InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1 > KJBRSTPUILEBDR-YBNFDXCTSA-N > C19H38N4O10 > 482.531 > 482.25879344 > 14 > 71 > 48.09313465947009 > 0 > 10 > 0 > 0 > (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol > -2.49 > -5.597428457666666 > -1.10 > 1 > 3 > 4 > 12.955715941843314 > 12.192570228391949 > 9.710182876937566 > 262.38 > 109.00960000000002 > 6 > 0 > 3.84e+01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$