118628567 -OEChem-12232011353D 66 70 0 1 0 0 0 0 0999 V2000 -6.7960 -1.3084 2.1774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 3.5278 0.1792 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.3637 -2.5851 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 -1.6488 -2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 1.9105 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 3.8115 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 3.9714 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -2.9511 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.1398 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 2.2892 -1.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -1.9412 2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 4.1679 1.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -1.9096 3.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.3897 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9090 -2.0958 0.6511 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3497 -0.6370 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -1.4087 -1.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7757 -2.6452 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 1.0441 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -2.0616 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 1.0952 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1614 -2.1123 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 1.1537 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -0.1450 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 3.5990 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 2.3607 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 3.5249 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -2.2437 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -1.6164 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -0.4383 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -1.1103 -2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -2.0310 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 0.0284 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 2.4054 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -1.8716 3.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 0.0866 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 1.2719 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -1.1789 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 -0.6113 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -2.6960 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.4842 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.0652 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -1.0771 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -3.1342 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -3.3848 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 1.3091 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 1.1695 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -1.8549 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -2.3735 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.0724 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 4.4819 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 3.7179 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 3.5848 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 4.3813 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 2.2917 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 0.1937 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -2.0802 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.9009 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 3.3286 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -1.7745 4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 4.0843 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 3.9669 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 1.3309 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -0.2971 -4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -2.0620 -4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 -1.2111 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 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 12 1 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 8 28 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 48 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 10 55 1 0 0 0 0 11 20 2 0 0 0 0 11 35 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 32 1 0 0 0 0 13 35 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 28 1 0 0 0 0 22 32 2 0 0 0 0 23 26 2 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 34 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 56 1 0 0 0 0 31 38 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 37 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > DB16406 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXRZVMYMQHNYJB-UNXOBOICSA-N/SDF?record_type=3d > CC1=C(C=C(S1)C(=O)C1=C(N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)C2)N=CN=C1)[C@@H]1NCCC2=C1C=C(Cl)C=C2 > InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1 > LXRZVMYMQHNYJB-UNXOBOICSA-N > C25H28ClN5O5S2 > 578.1 > 577.1220391 > 9 > 66 > 0.8566055951495843 > 58.6901438449902 > 1 > 4 > 0 > 0 > [(1R,2S,4R)-4-[(5-{4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate > 2.47 > 3.116738624000001 > -5.14 > 1 > 1 > 5 > 1 > 14.839238786444671 > 11.398410151243622 > 7.731989948733786 > 156.53 > 147.2642999999999 > 8 > 0 > 4.19e-03 g/l > quercetin-3-glucoside > 0 $$$$