9831652 -OEChem-10051720453D 84 88 0 1 0 0 0 0 0999 V2000 2.3334 -1.3646 -0.8351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 3.6851 0.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -2.3587 0.5143 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -3.1791 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -2.5850 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -3.6256 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 1.4750 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0476 0.5550 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -2.3446 -0.9258 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4724 -2.6574 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 -0.7390 0.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 -0.7701 1.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 4.5157 -1.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 5.1182 0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -1.6606 -0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7078 -0.8715 -2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.5809 -3.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -1.9678 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.7602 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.6727 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -3.5860 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -0.2399 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.2375 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -3.1546 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 1.1031 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 1.5805 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.0132 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3817 -1.8081 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.5756 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 1.2698 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3584 0.3722 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 0.1322 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -0.0355 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 2.2266 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 1.4025 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -1.1808 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.9266 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 2.0551 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -1.8616 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -2.1121 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 -1.4509 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 1.5487 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 2.2231 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -2.8358 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 2.5157 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 3.1901 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 3.3365 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 4.3448 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -0.9749 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -0.8256 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 0.1544 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -0.9436 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -2.4752 -3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -1.0797 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -2.8007 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 -1.8983 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 -4.5749 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -3.6554 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -0.0676 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 -3.1032 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6262 -3.9206 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 2.2754 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3112 -1.5470 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 -1.8693 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 1.0144 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.6127 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 -0.8180 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 3.1155 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8151 0.8239 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 2.7977 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -3.0068 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7818 -2.3911 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0641 -0.6550 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3789 -1.5342 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 0.9542 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 2.1201 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -2.9329 3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -2.5076 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -3.8176 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 2.5919 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 3.8114 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 5.2234 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 3.9649 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 5.7565 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 6 19 2 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 2 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 56 1 0 0 0 0 11 28 1 0 0 0 0 11 31 1 0 0 0 0 11 67 1 0 0 0 0 12 32 1 0 0 0 0 12 39 2 0 0 0 0 13 48 1 0 0 0 0 13 82 1 0 0 0 0 13 83 1 0 0 0 0 14 48 2 0 0 0 0 14 84 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 68 1 0 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 45 1 0 0 0 0 42 75 1 0 0 0 0 43 46 2 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 45 47 2 0 0 0 0 45 80 1 0 0 0 0 46 47 1 0 0 0 0 46 81 1 0 0 0 0 47 48 1 0 0 0 0 M END > DB05038 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUHBBTKJWIBQMY-MHZLTWQESA-N/SDF?record_type=3d > CC1=CC(C)=C2C=CC=C(OCC3=C(Cl)C=CC(=C3Cl)S(=O)(=O)N3CCC[C@H]3C(=O)NCCCNC(=O)C3=CC=C(C=C3)C(N)=N)C2=N1 > InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1 > XUHBBTKJWIBQMY-MHZLTWQESA-N > C34H36Cl2N6O5S > 711.66 > 710.1844949 > 8 > 84 > 73.36000156629554 > 0 > 4 > 0 > 0 > 4-carbamimidoyl-N-(3-{[(2S)-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidin-2-yl]formamido}propyl)benzamide > 4.70 > 3.972902095666667 > -6.04 > 1 > 5 > 1 > 14.893207029043399 > 14.122104799752627 > 10.941519462396633 > 167.57000000000002 > 196.9405 > 11 > 0 > 6.54e-04 g/l > 4-carbamimidoyl-N-(3-{[(2S)-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidin-2-yl]formamido}propyl)benzamide > 0 $$$$