5327152 -OEChem-10311712383D 49 50 0 1 0 0 0 0 0999 V2000 -5.1504 -1.4671 0.2527 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -1.8591 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 1.9640 1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -0.2424 -0.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -1.0142 -1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -2.3767 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -1.8961 1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.1162 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 3.4962 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -0.0036 0.9068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.5237 -0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3406 1.9270 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -0.4135 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 1.4245 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 0.3041 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 2.3291 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -0.1570 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 -0.6325 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 2.0495 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -2.6863 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.4784 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 1.5804 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -2.9612 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -3.9878 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.9528 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 4.4570 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.6936 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 3.0186 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 1.5034 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -1.4640 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -0.3981 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.0135 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 2.9074 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 2.0808 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 3.7214 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -2.1291 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.8004 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -3.2228 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -4.6782 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -3.7888 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -4.4913 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -1.1643 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 -2.6522 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 -1.4941 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 0.7359 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 4.7793 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 5.3148 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 4.0229 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4899 -0.2907 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 49 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB06887 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPSSYXOFPICMQD-ZDUSSCGKSA-N/SDF?record_type=3d > CNC(=O)[C@@H]1CC2=CC=C(NS(O)(=O)=O)C=C2CN1C(=O)OC(C)(C)C > InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1 > PPSSYXOFPICMQD-ZDUSSCGKSA-N > C16H23N3O6S > 385.435 > 385.130756173 > 5 > 49 > 38.54083233099992 > 1 > 3 > 0 > 1 > N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid > 0.43 > 0.4533099866666669 > -3.55 > 0 > 2 > -1 > 15.1202344109346 > -1.369632456287234 > -4.35687955922509 > 125.04 > 94.082 > 4 > 1 > 1.10e-01 g/l > N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid > 0 $$$$