91826860 -OEChem-07301911493D 63 65 0 1 0 0 0 0 0999 V2000 -7.5661 -4.5413 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 0.4393 -1.0729 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.2474 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -0.5197 2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 1.5413 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 1.1313 -1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0426 -0.6549 -1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 0.2043 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.4290 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -1.1910 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 1.5105 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -0.7401 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -0.8770 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 1.3737 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 0.3354 -0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3240 0.2971 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -0.8946 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 1.6135 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -0.1492 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 -1.6658 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -1.2511 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 1.6173 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 2.7813 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -2.7933 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 -2.3788 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 2.7891 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 3.9531 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 -3.1498 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1763 3.9570 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.6826 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -0.7803 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4075 -1.3638 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2301 -0.0926 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -1.7378 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 1.9747 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 2.1999 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.4145 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -1.3402 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.5637 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 2.3637 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 1.0530 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.4148 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -0.3737 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 1.2666 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -1.1272 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 0.5786 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 -1.4079 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 -0.6584 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 0.7392 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 2.7945 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -3.3830 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2965 -2.6445 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1254 2.7939 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 4.8617 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7089 4.8694 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 0.0318 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -1.6719 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -1.3756 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8776 -2.1766 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 -1.6809 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2206 -0.2762 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 0.7310 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5174 1.1722 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 31 2 0 0 0 0 5 63 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 58 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DBMET02645 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMEISBSESQNSRD-HSZRJFAPSA-N/SDF?record_type=3d > OS(=O)(=O)CCNC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1 > InChI=1S/C23H30ClN3O5S/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)15-16-32-18-22(28)25-10-17-33(29,30)31/h1-9,23H,10-18H2,(H,25,28)(H,29,30,31)/t23-/m1/s1 > AMEISBSESQNSRD-HSZRJFAPSA-N > C23H30ClN3O5S > 496.02 > 495.15947 > 7 > 63 > 51.75381199960317 > 1 > 2 > 0 > 0 > 2-[2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetamido]ethane-1-sulfonic acid > 0.5388040178872906 > 1 > 3 > 0 > 14.809093451106612 > -1.0693186177531493 > 7.216401016546065 > 99.18 > 128.27169999999995 > 11 > 1 > 1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium > 0 $$$$