91610 -OEChem-10051719333D 70 73 0 0 0 0 0 0 0999 V2000 -2.2927 -2.9146 -1.7596 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -0.9440 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -0.1860 1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -2.0306 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 3.1917 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -3.9742 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.8689 -3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 0.1601 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.5172 1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -1.4006 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.6552 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 1.7805 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 1.1097 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 3.0762 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 2.4064 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 3.5140 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 1.2773 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.7684 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -0.1712 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 1.2241 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 2.1544 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 1.3475 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.7336 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.1290 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 -1.1551 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 2.8251 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -2.9910 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 1.7043 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -2.9724 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.3006 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.7383 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -2.9359 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -3.4896 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -2.4368 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -3.4714 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -2.4186 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 4.2491 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.1784 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 1.9780 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 1.4697 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 0.3278 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.2687 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 3.8678 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 2.9474 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 2.2268 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.7306 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 3.7994 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 4.4045 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 0.8124 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 1.8122 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 3.2033 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 2.1252 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 0.9317 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 0.7789 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 2.3755 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -1.8115 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -1.6616 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.3105 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -3.8717 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -3.1287 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 1.2727 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -0.6216 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 4.1142 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -3.9060 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.0336 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -3.8758 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -1.9898 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 4.4812 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 3.9397 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 5.1609 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 31 1 0 0 0 0 5 37 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB01251 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LLJFMFZYVVLQKT-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O > InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) > LLJFMFZYVVLQKT-UHFFFAOYSA-N > C27H33N3O6S > 527.632 > 527.209006493 > 6 > 70 > -0.9979142049658394 > 57.2983740321242 > 1 > 2 > 0 > 0 > 3-cyclohexyl-1-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl}urea > 3.59 > 4.135768261333334 > -5.38 > 1 > -1 > 4 > -1 > 18.019571592713742 > 4.320178426409894 > -4.7736564348725645 > 121.87999999999998 > 139.48059999999998 > 6 > 0 > 2.20e-03 g/l > biotin > 0 $$$$