446345 -OEChem-10051721263D 59 62 0 1 0 0 0 0 0999 V2000 6.8311 -5.3857 -0.3296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.4599 0.4142 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 2.5932 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 2.7673 1.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 3.1740 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -0.3222 0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 2.7080 -0.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 2.6681 0.1696 N 0 0 2 0 0 0 0 0 0 0 0 0 -7.6915 -3.5399 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 1.8287 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 0.4802 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 2.1017 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 2.9524 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -0.6488 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 0.9660 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 2.8552 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 2.1621 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 2.5655 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 2.2805 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 -1.3896 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8236 -2.3683 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 -1.5139 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 0.7636 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 -3.4046 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7180 -2.5885 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 0.3118 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 -1.0954 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -1.5796 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -1.9078 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -2.9119 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -3.2401 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -3.7420 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 1.7599 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 0.2306 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 0.5313 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 2.2229 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 3.0414 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.9109 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.0651 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -1.5708 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -0.8138 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2535 0.9434 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 1.1776 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 3.9322 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 2.4612 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 1.0748 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 2.3981 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 1.2093 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 2.8397 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 -2.3197 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 -0.8035 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 0.1138 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 -4.1768 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4850 -2.7178 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 0.9986 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 -0.9447 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.5435 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -3.2896 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -3.8748 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 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 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 M END > DB08745 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLHUDNKWOSQSMK-CXUHLZMHSA-N/SDF?record_type=3d > ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)C(=O)C2)C=C1 > InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+ > QLHUDNKWOSQSMK-CXUHLZMHSA-N > C23H27ClN4O3S > 475.003 > 474.149239147 > 5 > 59 > 0.9813700895538405 > 49.465477152713135 > 1 > 0 > 0 > 1 > 4-[(1E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one > 2.77 > 1.9593566716666655 > -3.97 > 0 > 1 > 4 > 1 > 17.052726554237903 > 8.721622036902204 > 73.82000000000001 > 126.93249999999998 > 5 > 1 > 5.10e-02 g/l > tetrahydrofolic acid > 0 $$$$