166558 -OEChem-10061700063D 78 79 0 0 0 0 0 0 0999 V2000 -2.2542 1.5847 0.0931 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.2830 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 0.4673 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 1.2652 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.7335 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 1.7888 -0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.7796 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.3530 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -0.4746 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.6945 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1105 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -0.5818 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 0.6722 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.1552 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -1.3096 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.5139 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 2.6323 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 3.7301 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -1.3362 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -2.4335 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 -1.5485 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -2.6462 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 1.1763 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -1.5163 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -0.0793 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -0.4338 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.9109 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 1.0766 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 -2.2441 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -0.8070 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -3.3304 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -1.7872 2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 0.6515 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 2.1922 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 -1.8893 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 3.1315 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.5105 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 1.1123 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -2.1324 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -0.6967 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 2.5982 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 1.3304 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 3.6139 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 1.9205 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 2.3260 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 3.8120 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 4.7194 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 3.4698 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.0503 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -0.3949 -3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.7293 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -3.2010 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.8305 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -2.2827 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -0.6042 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3416 -1.9977 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -2.2204 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9890 -3.1067 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -2.4915 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -3.3618 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -1.2567 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 1.5257 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.3563 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -3.0901 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 -0.5498 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -3.4256 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -3.5546 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -4.0960 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9314 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.8074 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.5418 3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 1.5044 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 -0.1270 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 0.2599 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 1.8692 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 2.5097 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 3.0674 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8116 -2.4557 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 26 1 0 0 0 0 3 23 2 0 0 0 0 6 23 1 0 0 0 0 6 63 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 62 1 0 0 0 0 29 35 2 0 0 0 0 29 64 1 0 0 0 0 30 35 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > DB06442 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTQXTEKSNBVPQJ-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=CC(C(C)C)=C(CC(=O)NS(=O)(=O)OC2=C(C=CC=C2C(C)C)C(C)C)C(=C1)C(C)C > InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31) > PTQXTEKSNBVPQJ-UHFFFAOYSA-N > C29H43NO4S > 501.73 > 501.291280043 > 4 > 78 > 57.1276712913628 > 0 > 1 > 0 > 0 > 1-({[2,6-bis(propan-2-yl)phenoxy]sulfonyl}amino)-2-[2,4,6-tris(propan-2-yl)phenyl]ethan-1-one > 5.98 > 8.667485079666667 > -7.49 > 0 > 2 > -1 > 2.9000666732494604 > -6.009993291608635 > 72.47 > 144.80790000000002 > 9 > 0 > 1.63e-05 g/l > 1-[(2,6-diisopropylphenoxysulfonyl)amino]-2-(2,4,6-triisopropylphenyl)ethanone > 0 $$$$