148195 -OEChem-10051720503D 67 71 0 1 0 0 0 0 0999 V2000 -0.6083 2.1401 -2.2020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -4.9018 -1.9427 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 5.7285 -0.1094 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -2.6956 2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 -0.7463 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -1.0868 2.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 0.3974 -1.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 -2.0883 -1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 1.3168 -1.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.3110 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 0.0198 -0.2864 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7479 -1.7529 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6738 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -2.0685 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.3082 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 0.0214 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 1.4270 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -1.1167 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -0.4453 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -1.5153 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -1.1514 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.1360 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 1.7931 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.2338 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -0.6787 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 1.5596 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 0.7748 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 -0.2375 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 2.4234 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 3.1299 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 -2.3829 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 3.7455 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 4.0995 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4309 0.2582 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 -3.1735 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 -3.3672 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.2387 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -0.0280 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.9074 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -2.4859 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 1.6993 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 0.6526 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -3.0815 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -2.0339 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.4089 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 1.0207 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.4250 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 0.3752 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -0.9026 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 -1.6370 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -1.9082 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 2.0052 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 0.7863 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -0.2840 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -1.5256 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 2.3299 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.0039 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 0.2881 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 1.2838 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 0.2908 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -0.8025 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0296 3.4102 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -2.4989 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 4.5079 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -3.8951 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 2.1829 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2339 1.2640 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 36 1 0 0 0 0 3 33 1 0 0 0 0 4 20 2 0 0 0 0 5 34 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 35 2 0 0 0 0 9 34 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 M END > DB06448 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHMTURDWPRKSOA-RUZDIDTESA-N/SDF?record_type=3d > NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)CC1 > InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 > DHMTURDWPRKSOA-RUZDIDTESA-N > C27H31Br2ClN4O2 > 638.822 > 636.050229257 > 3 > 67 > 0.00019076595961511314 > 60.08966951906255 > 1 > 1 > 0 > 0 > 4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide > 5.34 > 4.739098369666667 > -5.89 > 0 > 0 > 5 > 0 > 15.745956271178466 > 3.280588779211144 > 79.53 > 149.31459999999993 > 3 > 0 > 8.29e-04 g/l > biotin > 0 $$$$