25183127 -OEChem-09132217443D 66 68 0 0 0 0 0 0 0999 V2000 -0.7712 -1.0042 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 -2.7104 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 0.6317 1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 1.0738 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5623 2.7808 0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 3.3778 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -4.1960 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -5.6683 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -3.9572 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -5.4572 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 -3.4336 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -1.9910 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -1.1454 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 -1.9235 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.5106 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -0.8112 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 0.2493 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.6647 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 0.9097 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 0.3919 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 0.4576 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 0.2368 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 1.9876 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 1.5478 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8809 1.0836 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 1.2375 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 2.6134 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 2.5485 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 2.1615 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 2.3934 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -0.4745 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 -0.1363 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0932 3.8746 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 4.5267 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -4.1013 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -6.4121 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -5.8867 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -3.6752 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -3.2683 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -5.9621 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -5.6778 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -3.4432 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -3.9561 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -1.5824 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -0.6945 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.1634 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 0.4189 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -1.3597 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -0.3988 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 -0.6823 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 2.3536 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 1.7204 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3095 3.4440 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 3.4204 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3042 -0.6930 3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -0.2279 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -1.3761 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5101 -0.0965 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -0.2172 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 -1.0131 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9643 4.2465 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4513 3.5557 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 4.7036 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 5.2047 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 4.2714 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 5.0674 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > DB16931 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PJOSHEDKRPRCAE-QHKWOANTSA-N/SDF?record_type=3d > COC1=CC=C(\C=C\C(=O)C(CC2CCC2)C(=O)\C=C\C2=CC=C(OC)C(OC)=C2)C=C1OC > InChI=1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+ > PJOSHEDKRPRCAE-QHKWOANTSA-N > C28H32O6 > 464.558 > 464.21988875 > 6 > 66 > -0.0006306702507699108 > 52.01959874368198 > 0 > 0 > 0 > 0 > (1E,6E)-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione > 5.28 > 6.1162981300000006 > -6.38 > 1 > 0 > 3 > 0 > 10.199923666155353 > -4.17765001161233 > 71.06000000000002 > 133.89909999999998 > 12 > 0 > 1.95e-04 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$