42613186 -OEChem-10051722493D 89 91 0 1 0 0 0 0 0999 V2000 1.4340 0.6724 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 1.2394 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.2810 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.4013 -2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 2.8158 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 2.0287 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 2.4392 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -3.9543 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -6.3770 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6614 -0.0017 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -2.9345 -0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -2.3698 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 0.4894 1.7839 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 3.4535 -1.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 1.6136 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -6.1663 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -0.5462 -1.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8068 -1.5916 0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2177 -0.2937 -1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4872 -0.0467 -1.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7288 -1.1067 0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4698 -1.3204 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.7134 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6697 1.7355 1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1555 1.5341 1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3693 2.1612 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9082 1.2754 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 2.2653 -1.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1086 3.6404 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 3.5850 -1.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3128 -4.0124 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 4.0610 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -5.3245 -0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0149 0.3678 3.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 3.1380 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 3.8780 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -5.6690 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 2.9943 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 -5.8253 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 1.4986 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.0603 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.8966 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.5320 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.5739 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -0.0599 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -0.7490 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.4142 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -2.1295 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -0.3001 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 2.5379 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 1.0499 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -3.0829 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 1.6398 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 0.2448 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -2.2198 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -3.0310 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 1.9977 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -1.1842 -3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 4.2818 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 3.8452 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 3.9604 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 0.5038 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 4.3424 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 3.2865 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 2.2356 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 5.1191 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 3.5045 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -5.2297 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -0.5434 3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.2757 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 1.2081 3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 4.3853 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 4.3558 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 3.1832 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -4.9141 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -6.6184 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 3.3691 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3982 3.6258 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -7.1669 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -4.9025 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -6.6197 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 1.0300 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -5.4216 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -6.2147 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5341 1.8387 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1759 2.1355 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 -0.2969 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 -0.6037 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8643 -0.9291 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 58 1 0 0 0 0 5 25 1 0 0 0 0 5 64 1 0 0 0 0 6 26 1 0 0 0 0 6 65 1 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 31 2 0 0 0 0 9 33 1 0 0 0 0 9 79 1 0 0 0 0 10 41 1 0 0 0 0 10 89 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 21 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 24 1 0 0 0 0 13 34 1 0 0 0 0 13 62 1 0 0 0 0 14 30 1 0 0 0 0 14 73 1 0 0 0 0 14 74 1 0 0 0 0 15 38 1 0 0 0 0 15 40 1 0 0 0 0 15 82 1 0 0 0 0 16 39 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 72 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 M END > DB12615 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYDYFVUFSPQPPV-PEXOCOHZSA-N/SDF?record_type=3d > CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](C[C@H](N)[C@@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H]2O)NC(=O)[C@@H](O)CCN)OC[C@]1(C)O > InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1 > IYDYFVUFSPQPPV-PEXOCOHZSA-N > C25H48N6O10 > 592.691 > 592.34319177 > 15 > 89 > 62.272710526643735 > 0 > 11 > 0 > 0 > (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide > -2.16 > -6.099558393999999 > -1.68 > 1 > 3 > 5 > 13.00596581741161 > 12.484452913977417 > 9.89305418917186 > 269.29 > 145.0941 > 13 > 0 > 1.23e+01 g/l > (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide > 0 $$$$