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-1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -1.1185 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -0.5267 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -1.0203 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 0.9522 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.9810 0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9192 1.3952 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -3.6636 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 0.0891 -0.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0272 -1.0308 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 2.4276 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 2.1884 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 2.7912 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 0.3745 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.5438 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4564 -0.7909 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 2.1057 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 3.7208 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -2.7065 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 4.2734 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.3277 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 3.5424 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0447 -2.0619 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4886 0.2416 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 5.7656 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -3.8114 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 -0.8192 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.9458 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -2.0258 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -2.9402 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -0.4987 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -0.7038 -3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -0.9027 -3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -3.3406 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -4.1429 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -3.2802 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -1.1988 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -0.3544 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 0.4489 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -1.1603 3.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -4.4024 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -0.8370 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -4.6270 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.5080 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 -3.6998 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.1252 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7013 -1.8164 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -1.2187 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.0668 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.4960 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 3.5742 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 1.3012 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 0.3443 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 2.2063 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 2.7007 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 -1.7147 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9228 -0.8170 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 1.4910 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 1.4035 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.2283 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 0.1107 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 4.0882 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7726 -2.0295 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 -2.4343 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 -2.7894 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0862 1.2572 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2374 0.2635 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0067 0.0180 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 6.2658 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 6.1540 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 6.0471 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -4.4267 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -4.4030 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 25 1 0 0 0 0 3 38 1 0 0 0 0 4 28 1 0 0 0 0 4 40 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 69 1 0 0 0 0 10 30 1 0 0 0 0 10 37 1 0 0 0 0 10 74 1 0 0 0 0 11 35 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 38 1 0 0 0 0 12 91 1 0 0 0 0 12 92 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 26 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 41 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 39 41 2 0 0 0 0 39 44 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 M END > DB12442 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUFRQPKVAWMTJO-LMZWQJSESA-N/SDF?record_type=3d > CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O > InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 > KUFRQPKVAWMTJO-LMZWQJSESA-N > C32H48N4O8 > 616.7455 > 616.347214532 > 9 > 92 > 0.9729604356571565 > 66.38588932042863 > 1 > 4 > 0 > 0 > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 1.84 > 1.8524112903333325 > -4.47 > 0 > 1 > 2 > 1 > 13.921132151345398 > 12.775142935913035 > 8.556125326392038 > 169.51999999999998 > 172.37929999999994 > 8 > 0 > 2.11e-02 g/l > 5-amino-1,3,4-thiadiazole-2-thiol > 0 $$$$