5288631 -OEChem-10051720043D 75 79 0 1 0 0 0 0 0999 V2000 -4.4154 -2.0531 -4.5780 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.7903 -0.4981 2.0350 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 0.4974 -1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 2.2394 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 -5.4468 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 5.8278 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 0.1417 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -1.5979 -0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -3.5835 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 1.5445 1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -0.7016 0.3872 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6563 0.1467 1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6624 -2.3458 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -2.2956 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -2.8305 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -2.7568 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.2659 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.4280 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -1.0331 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -0.0117 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -4.0551 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 2.5748 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -2.1931 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -0.1739 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 0.8069 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -0.9762 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 -5.0011 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 2.9413 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 3.3090 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -2.4973 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -0.4780 -3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 0.6617 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 -1.1216 2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 -1.6398 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 4.0326 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 4.4001 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 -0.3027 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 4.7620 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.6285 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 0.3865 3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 6.5302 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -1.6480 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -0.1300 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 -1.7206 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -3.1991 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -1.6523 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -3.1562 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.9697 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -3.4441 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -1.8826 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -3.3371 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -3.2226 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -4.5937 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -2.8703 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.7516 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 1.5617 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -1.6226 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -4.5242 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -5.8757 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 3.0400 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -3.4067 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 0.2031 -3.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 1.3070 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 -1.8784 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 4.3273 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 4.9227 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 -5.9245 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 2.3367 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 1.3446 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -0.2914 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 0.6516 4.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -0.1393 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 7.3463 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 5.8920 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 6.9884 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 39 1 0 0 0 0 5 27 1 0 0 0 0 5 67 1 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 54 1 0 0 0 0 24 31 2 0 0 0 0 24 55 1 0 0 0 0 25 32 1 0 0 0 0 25 56 1 0 0 0 0 26 33 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 37 1 0 0 0 0 33 64 1 0 0 0 0 35 38 2 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > DB02872 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PVRYEWOXWGDQHA-URLMMPGGSA-N/SDF?record_type=3d > [H][C@]1(N=C(N(C(=O)N2CCN(CCO)CC2)[C@]1([H])C1=CC=C(Br)C=C1)C1=C(OCC)C=C(OC)C=C1)C1=CC=C(Br)C=C1 > InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1 > PVRYEWOXWGDQHA-URLMMPGGSA-N > C31H34Br2N4O4 > 686.434 > 684.09468089 > 6 > 75 > 0.3686234578266256 > 65.61079069235657 > 0 > 1 > 0 > 0 > 2-{4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol > 5.06 > 5.519258330666668 > -5.10 > 1 > 1 > 5 > 0 > 15.593096981669113 > 6.765764995706258 > 77.84 > 166.88249999999996 > 8 > 0 > 5.47e-03 g/l > biotin > 0 $$$$