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0 0 0 0 0 0 0 0 0 0 0 3.3596 3.0343 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6553 1.8977 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.9169 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 2.4691 1.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9129 1.4614 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 3.1775 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -0.5722 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2914 1.3901 -0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3391 0.3158 -0.7793 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6536 3.1385 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8756 -1.1444 -0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1354 4.3965 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 -2.8605 -0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5571 -1.4641 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -4.0496 0.8793 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6310 4.3465 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 -2.8052 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 -1.2717 -2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 -1.8840 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 -4.2205 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -2.1325 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -3.7393 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 -2.6555 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -3.8500 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -2.8041 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -3.3633 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -3.3393 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 0.4961 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 1.5646 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 1.3955 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -0.3291 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.9274 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 0.2696 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 1.9919 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 2.0522 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 0.4782 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 2.2573 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 3.4133 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 3.5726 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1655 1.8137 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9604 1.0374 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 1.2928 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 1.2852 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 3.4113 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7941 1.7669 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 0.4757 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 3.2960 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8957 4.0527 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 1.2414 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6762 0.4735 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9078 2.2543 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1757 3.0410 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -0.3791 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.1045 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 3.2430 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.9010 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.3781 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 4.4724 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6041 4.5062 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9063 5.2827 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 -2.9424 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 3.1906 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 3.2798 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -3.9104 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3075 0.2489 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1949 4.2674 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8882 3.4893 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9542 5.2563 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5591 -1.9022 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6464 -3.6714 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7710 -2.7560 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 -2.9285 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -1.6963 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -0.2077 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -1.7638 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -2.0150 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -4.7696 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7798 -5.3075 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -1.8348 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -3.2014 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -2.9526 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -4.3007 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -2.4111 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -2.9041 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -3.7246 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 73 1 0 0 0 0 2 16 1 0 0 0 0 2 74 1 0 0 0 0 3 18 1 0 0 0 0 3 75 1 0 0 0 0 4 19 1 0 0 0 0 4 76 1 0 0 0 0 5 21 1 0 0 0 0 5 78 1 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 82 1 0 0 0 0 8 28 1 0 0 0 0 8 83 1 0 0 0 0 9 27 2 0 0 0 0 10 29 1 0 0 0 0 10 85 1 0 0 0 0 11 31 1 0 0 0 0 11 92 1 0 0 0 0 12 35 1 0 0 0 0 12 98 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 22 26 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 28 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 77 1 0 0 0 0 32 36 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 81 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 35 84 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 41 1 0 0 0 0 39 96 1 0 0 0 0 40 42 2 0 0 0 0 40 97 1 0 0 0 0 41 43 2 0 0 0 0 41 99 1 0 0 0 0 42 44 1 0 0 0 0 42100 1 0 0 0 0 43 45 1 0 0 0 0 43101 1 0 0 0 0 44 46 2 0 0 0 0 44102 1 0 0 0 0 45 47 2 0 0 0 0 45103 1 0 0 0 0 46 47 1 0 0 0 0 46104 1 0 0 0 0 47105 1 0 0 0 0 M END > DB13571 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AGJUUQSLGVCRQA-SWOUQTJZSA-N/SDF?record_type=3d > CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O > InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 > AGJUUQSLGVCRQA-SWOUQTJZSA-N > C35H58O12 > 670.837 > 670.392827308 > 11 > 105 > 74.30020763866222 > 0 > 10 > 0 > 0 > (3R,4S,6S,8S,10R,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one > 0.07 > -0.6812924829999973 > -3.51 > 0 > 1 > 0 > 13.612657766518982 > 12.88715692916012 > -2.758294189003185 > 228.59999999999997 > 182.93140000000014 > 5 > 0 > 2.09e-01 g/l > pentamycin > 0 $$$$