92135969 -OEChem-04261815183D 85 87 0 1 0 0 0 0 0999 V2000 4.5362 -0.2590 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 1.9130 2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 2.3115 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 5.8001 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -1.2809 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 2.5378 -2.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 -2.2965 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 -4.0452 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7229 -1.7307 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 2.1651 0.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1982 3.3088 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 0.8270 0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3862 3.6540 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 4.4330 -0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4097 2.6145 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 0.4669 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 0.0513 0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1726 0.9358 -0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0319 4.3596 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -3.5330 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -2.2865 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 0.2103 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -3.9612 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7095 -2.7457 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -1.2767 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -1.4286 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 2.9691 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 0.9209 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 -4.4917 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.3969 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 0.5320 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 0.5064 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 0.0994 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4901 0.0677 0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0520 -1.3446 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 1.0516 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8554 -2.1523 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 -3.4393 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2193 -2.9881 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0772 -3.8729 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 4.2156 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 3.0441 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.9578 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 4.2520 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 2.7452 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 4.0473 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 1.8565 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 3.5296 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 2.8010 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 0.4929 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.3784 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 0.5741 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -2.9618 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -1.2906 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -3.4149 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 -4.2996 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 4.7283 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 5.0184 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 0.1819 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -2.8228 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 -3.2484 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 -4.9391 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 -1.9866 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 2.7371 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -1.5974 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -2.0421 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -1.8000 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 6.2617 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6282 -4.5953 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5644 -3.7983 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0225 -5.4795 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 0.5485 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 1.9505 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 2.0928 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.1972 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 0.8122 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -0.2181 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4850 0.4181 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.8174 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0034 2.0753 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 1.0369 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3092 -1.8068 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2478 -4.1034 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7538 -3.2775 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4953 -4.8718 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 64 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 68 1 0 0 0 0 5 25 2 0 0 0 0 6 27 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 9 35 1 0 0 0 0 9 39 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 22 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 18 28 1 0 0 0 0 18 52 1 0 0 0 0 19 27 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 59 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 60 1 0 0 0 0 24 63 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 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 31 32 1 0 0 0 0 31 75 1 0 0 0 0 32 33 2 0 0 0 0 32 76 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 35 37 2 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 38 1 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > DB14017 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOIQWBAHJZGRFW-WVRLKXNASA-N/SDF?record_type=3d > C[C@H](\C=C\C=C(/C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)\C=C\[C@@H]1C)C1=CC=CC=N1 > InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1 > YOIQWBAHJZGRFW-WVRLKXNASA-N > C31H45N3O6 > 555.716 > 555.330836181 > 6 > 85 > 62.33838337557296 > 1 > 2 > 0 > 0 > (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(4E,6R)-6-(pyridin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl 4-methylpiperazine-1-carboxylate > 3.32 > 3.136516928333333 > -3.56 > 1 > 3 > 1 > 15.039361371603768 > 13.922147357770545 > 6.888820884458763 > 112.43 > 156.60250000000005 > 6 > 0 > 1.53e-01 g/l > (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(4E,6R)-6-(pyridin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl 4-methylpiperazine-1-carboxylate > 0 $$$$