132999 -OEChem-10051722023D 70 73 0 1 0 0 0 0 0999 V2000 -5.0532 -0.0175 1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 -0.3651 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -0.6397 2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 3.1890 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 4.0768 1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -3.3754 0.0898 N 0 0 1 0 0 0 0 0 0 0 0 0 4.5049 -0.7123 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -1.4978 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0443 -1.6926 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -1.0924 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.2640 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.7750 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -0.6768 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -2.6574 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -1.0308 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -2.8763 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 -0.4317 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -0.6076 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -2.1589 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -4.7901 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 0.0067 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 0.4251 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.0710 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.4021 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 1.4290 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 1.8409 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 1.8714 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 2.7485 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 2.7619 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 3.2025 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 0.1385 3.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -0.5647 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 2.6853 -2.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 3.5192 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -0.6766 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -2.7140 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 -1.0244 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.5812 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -3.4888 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -0.5649 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -1.5825 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -2.9337 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -1.1886 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -2.5790 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -3.9446 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 -2.4061 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -2.5132 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -4.9333 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -5.3340 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -5.2770 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 0.8770 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 -0.6386 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 0.8794 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.4647 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 1.8985 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 1.8080 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 1.4932 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 3.1086 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 0.4720 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 0.9191 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -0.8139 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 0.1217 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 -1.6115 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3134 -0.3266 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 2.9999 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 1.6000 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 3.1295 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 2.9133 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 2.9112 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 4.3407 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 23 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB09083 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACRHBAYQBXXRTO-OAQYLSRUSA-N/SDF?record_type=3d > COC1=C(OC)C=C2[C@@H](CN(C)CCCN3CCC4=CC(OC)=C(OC)C=C4CC3=O)CC2=C1 > InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1 > ACRHBAYQBXXRTO-OAQYLSRUSA-N > C27H36N2O5 > 468.594 > 468.262422267 > 6 > 70 > 54.557533241178454 > 1 > 0 > 0 > 0 > 3-[3-({[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino)propyl]-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one > 3.17 > 2.7224452983333336 > -4.36 > 1 > 4 > 1 > 9.367331557642714 > 60.47000000000001 > 133.50529999999998 > 10 > 1 > 2.02e-02 g/l > ivabradine > 0 $$$$