11505444 -OEChem-10051722363D 83 86 0 1 0 0 0 0 0999 V2000 -0.3347 -3.6128 -0.6666 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -2.8843 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -3.1601 3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 4.1561 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -3.2013 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -4.0033 -1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -1.6290 -4.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 0.4795 -0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -2.4190 0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 3.3469 2.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 1.7484 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 1.4688 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 2.2354 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 2.7469 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -0.5070 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 2.6736 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.9245 -0.8075 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2882 3.1085 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -2.2531 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 3.3499 -2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 4.2200 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 4.4613 -2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 4.8964 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 4.6851 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -2.1868 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -2.6227 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -2.4901 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -2.9260 2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -2.8598 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 4.0473 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 2.6559 3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 1.2347 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -4.9691 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 0.9284 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -0.3922 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 0.2205 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -1.4067 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -0.7105 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -1.1002 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -1.9559 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 0.2261 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -2.2647 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -0.0826 -2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -1.3280 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 0.9598 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.7873 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 0.6178 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 2.2424 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 3.2660 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 1.6409 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 2.8561 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 3.7476 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 2.4203 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 -0.5078 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.3487 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -2.0201 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 2.5789 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 3.0216 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 4.9876 -3.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 5.7624 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 4.5249 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 5.7712 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -1.8978 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 -2.6784 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -3.7706 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -3.2124 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -2.1825 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 3.2883 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 3.1991 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.6894 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.3937 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 1.7355 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -4.6523 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -5.2872 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -5.7903 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 0.4466 4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -2.4455 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 -1.8888 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -2.7056 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 1.1959 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -3.2339 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 0.6529 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 -0.8675 -4.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 17 1 0 0 0 0 2 65 1 0 0 0 0 3 29 1 0 0 0 0 3 71 1 0 0 0 0 4 30 2 0 0 0 0 7 44 1 0 0 0 0 7 83 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 47 1 0 0 0 0 9 27 1 0 0 0 0 9 67 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 56 1 0 0 0 0 18 21 2 0 0 0 0 18 57 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 30 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 76 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 78 1 0 0 0 0 40 42 1 0 0 0 0 40 79 1 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 M END > DB11871 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YPHDIMUXXABSSO-YTTGMZPUSA-N/SDF?record_type=3d > CC(C)(CC1=CC=CC(CC(=O)NCC2=CC=CC(=C2)C2=CC=C(O)C=C2)=C1)NC[C@H](O)C1=CC=C(O)C(NS(C)(=O)=O)=C1 > InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1 > YPHDIMUXXABSSO-YTTGMZPUSA-N > C34H39N3O6S > 617.76 > 617.255957162 > 7 > 83 > 67.39779962496122 > 0 > 6 > 0 > 0 > 2-[3-(2-{[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino}-2-methylpropyl)phenyl]-N-({4'-hydroxy-[1,1'-biphenyl]-3-yl}methyl)acetamide > 4.38 > 3.107027301864917 > -5.71 > 1 > 4 > 1 > 8.355869524995297 > 7.852644118623682 > 9.584281248015243 > 147.99 > 172.1134 > 12 > 0 > 1.21e-03 g/l > 2-[3-(2-{[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino}-2-methylpropyl)phenyl]-N-({4'-hydroxy-[1,1'-biphenyl]-3-yl}methyl)acetamide > 0 $$$$