92722 -OEChem-05171817573D 71 73 0 1 0 0 0 0 0999 V2000 -0.8991 -2.1530 1.3870 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 -0.4515 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -2.8900 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -2.8682 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -2.6215 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -2.9312 1.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -0.2842 0.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.5584 1.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -0.8254 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 4.3627 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 6.4226 -0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 6.4334 0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 0.1526 -1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2770 -0.0807 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.8398 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7012 0.8244 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 0.0034 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 0.1978 0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8215 -0.2098 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 0.9980 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -2.2937 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.6918 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 -0.4530 -0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9162 -0.4937 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -1.2873 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -1.1735 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 0.0072 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -1.9314 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 2.1249 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3636 -1.7987 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -1.6560 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -2.4204 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 3.6246 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -2.2788 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 5.6568 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -0.8172 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 0.8947 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 -0.5991 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.8065 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 1.8258 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 0.9550 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -0.9448 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 0.5776 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -0.1080 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 1.9849 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 0.5065 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 1.1447 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 1.9780 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 2.2359 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5080 0.2815 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.0487 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5152 -0.9930 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 0.5336 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -0.0077 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4688 1.0446 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 1.8448 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 1.6006 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -0.8534 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -2.6086 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9371 -1.7365 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0579 -2.0784 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 -1.5520 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -2.9113 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 3.8578 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 3.8914 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -2.6538 -3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -3.8411 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 7.4359 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 5.9929 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 7.4459 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 6.0306 1.2713 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 8 1 0 0 0 0 1 28 1 0 0 0 0 2 19 2 0 0 0 0 3 21 1 0 0 0 0 3 67 1 0 0 0 0 4 21 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 51 1 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 33 1 0 0 0 0 10 35 2 0 0 0 0 11 35 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 35 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > DB00278 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KXNPVXPOPUZYGB-IOVMHBDKSA-N/SDF?record_type=3d > C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NCC(C)C2 > InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 > KXNPVXPOPUZYGB-IOVMHBDKSA-N > C23H36N6O5S > 508.64 > 508.246789457 > 9 > 71 > 53.76611568355927 > 0 > 6 > 0 > 0 > (2R,4R)-1-[(2S)-5-carbamimidamido-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido)pentanoyl]-4-methylpiperidine-2-carboxylic acid > 0.04 > -0.9157009266637468 > -3.48 > 1 > 3 > 0 > 10.456666798999187 > 3.057996750282412 > 11.80276670948689 > 177.71 > 143.82900000000004 > 8 > 0 > 1.68e-01 g/l > argatroban > 0 $$$$