5327110 -OEChem-10051721053D 51 54 0 1 0 0 0 0 0999 V2000 8.5294 3.0018 -0.5378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 -0.7120 -1.7485 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.1034 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -2.1210 -2.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 0.2839 -2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.9424 1.7903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.3069 -0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 3.3042 0.7962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -1.0908 0.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0903 -1.7382 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.1223 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1121 -2.2053 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -1.0685 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -1.4296 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -0.4806 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -0.3220 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 0.7862 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 -1.6323 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 0.8839 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 0.7362 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 -0.3636 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -1.5316 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 1.9580 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 -0.2803 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 2.1611 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 1.7660 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 0.6663 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 3.1722 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 1.7311 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.0704 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -2.6412 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -1.0558 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -3.0720 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -1.4563 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -3.1952 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -2.8288 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -2.0889 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -0.5866 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 0.6584 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -2.3668 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -1.5814 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -2.6248 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 0.7744 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -1.1869 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -2.4280 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 1.9942 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0880 -0.2197 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 2.3067 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6890 2.5898 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 0.6261 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 4.1023 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 25 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 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 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > DB07583 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RLNNFNGBXLTQOB-RBUKOAKNSA-N/SDF?record_type=3d > [H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1 > InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1 > RLNNFNGBXLTQOB-RBUKOAKNSA-N > C21H22ClN3O3S > 431.936 > 431.107039982 > 5 > 51 > 0.9925564940326662 > 44.62559484411776 > 1 > 2 > 0 > 1 > N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide > 2.07 > 2.195295399032529 > -4.99 > 1 > 1 > 4 > 1 > 10.100531980748695 > 9.165201594027367 > 80.32000000000001 > 112.82799999999999 > 6 > 1 > 4.41e-03 g/l > tetrahydrofolic acid > 0 $$$$