5717 -OEChem-12301812593D 74 78 0 0 0 0 0 0 0999 V2000 -6.2835 0.0835 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -2.7104 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -1.7040 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.7996 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.8624 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.1425 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 0.7334 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 4.4508 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.5454 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.5972 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -3.9208 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -4.0288 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -5.1018 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 -4.4570 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -5.1730 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -1.6486 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.3297 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 2.9625 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 3.2851 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 0.7383 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.3418 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.0316 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 4.2656 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 3.0064 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 1.7120 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7533 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 5.6990 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.5122 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.4366 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 1.9541 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 0.6375 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.1214 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 0.0561 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -1.6165 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -1.9857 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 4.5020 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -2.5969 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -3.3351 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 -0.9611 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -3.9463 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -4.3155 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -4.0192 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 -3.0915 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -4.8057 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -6.0262 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 -4.9857 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -5.1003 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 -3.5788 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -4.6665 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -6.2110 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.5590 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 3.0728 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -0.6973 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.3235 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 5.0721 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.7600 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 1.4769 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 6.4527 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 6.0256 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 5.5294 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -0.1759 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.5287 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.1511 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.2478 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 4.0377 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 4.6354 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 5.5039 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 -2.3418 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 -3.6418 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.3780 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 -1.4417 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3067 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 -4.7100 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -5.3664 -0.5359 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 34 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > DB00549 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YEEZWCHGZNKEEK-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1CC1=CN(C)C2=C1C=C(NC(=O)OC1CCCC1)C=C2)C(=O)NS(=O)(=O)C1=CC=CC=C1C > InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) > YEEZWCHGZNKEEK-UHFFFAOYSA-N > C31H33N3O6S > 575.675 > 575.209006493 > 6 > 74 > 61.99830236550597 > 0 > 2 > 0 > 0 > cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate > 4.84 > 6.403744909 > -5.78 > 1 > 5 > -1 > 12.933284050302138 > 4.285296868185369 > -1.081766080014905 > 115.73000000000002 > 158.57689999999997 > 8 > 0 > 9.62e-04 g/l > zafirlukast > 0 $$$$